Results for:
Species: Pseudomonas corrugata

Signature

Benzaldehyde

Mass-Spectra

Compound Details

Synonymous names

benzaldehyde

100-52-7

Benzoic aldehyde

Phenylmethanal

Benzenecarboxaldehyde

Benzenecarbonal

Benzenemethylal

Benzaldehyde FFC

Benzene carbaldehyde

Benzene carboxaldehyde

benzanoaldehyde

Benzylaldehyde

Benzoyl hydride

NCI-C56133

Benzoic acid aldehyde

FEMA No. 2127

Caswell No. 076

Phenylformaldehyde

Benzaldehyde (natural)

NSC 7917

Benzadehyde

Benzyaldehyde

CCRIS 2376

HSDB 388

NSC-7917

EINECS 202-860-4

UNII-TA269SD04T

Benzaldehyde-carbonyl-13C

Benzaldehyde [NF]

EPA Pesticide Chemical Code 008601

Benzaldehyde-formyl-d

TA269SD04T

Benzaldehyde-alpha-d1

DTXSID8039241

CHEBI:17169

AI3-09931

MFCD00003299

8013-76-1

Benzaldehyde, methyl-

CHEMBL15972

DTXCID90134

NSC7917

EC 202-860-4

Phenylmethanal benzenecarboxaldehyde

Benzaldehyde (NF)

NCGC00091819-01

NCGC00091819-02

BENZALDEHYDE (II)

BENZALDEHYDE [II]

BENZALDEHYDE (MART.)

BENZALDEHYDE [MART.]

benzaldehyd

Benzaldhyde

BENZALDEHYDE (USP IMPURITY)

BENZALDEHYDE [USP IMPURITY]

BDBM50139371

CAS-100-52-7

FENTANYL IMPURITY E (EP IMPURITY)

FENTANYL IMPURITY E [EP IMPURITY]

TRIBENOSIDE IMPURITY C (EP IMPURITY)

TRIBENOSIDE IMPURITY C [EP IMPURITY]

BENZYL ALCOHOL IMPURITY A (EP IMPURITY)

BENZYL ALCOHOL IMPURITY A [EP IMPURITY]

FENTANYL CITRATE IMPURITY E (EP IMPURITY)

FENTANYL CITRATE IMPURITY E [EP IMPURITY]

AMFETAMINE SULFATE IMPURITY D (EP IMPURITY)

AMFETAMINE SULFATE IMPURITY D [EP IMPURITY]

UN1990

BENZALKONIUM CHLORIDE IMPURITY B (EP IMPURITY)

BENZALKONIUM CHLORIDE IMPURITY B [EP IMPURITY]

GLYCOPYRRONIUM BROMIDE IMPURITY F (EP IMPURITY)

GLYCOPYRRONIUM BROMIDE IMPURITY F [EP IMPURITY]

HYDROUS BENZOYL PEROXIDE IMPURITY A (EP IMPURITY)

HYDROUS BENZOYL PEROXIDE IMPURITY A [EP IMPURITY]

benzaidehyde

benzaldehvde

benzaldehye

benzaldeyde

BENZOYLL PEROXIDE HYDROUS IMPURITY A (EP IMPURITY)

BENZOYLL PEROXIDE HYDROUS IMPURITY A [EP IMPURITY]

C7H6O

phenyl-methanone

Benzene methylal

Aromatic aldehyde

Benzoylwasserstoff

(phenyl)methanone

benzenecarbaldehyde

Benzaldehyde,(S)

PhCHO

Benzene carcaboxaldehyde

2vj1

WLN: VHR

BENZALDEHYDE [MI]

SCHEMBL573

BENZALDEHYDE [FCC]

BENZALDEHYDE [FHFI]

BENZALDEHYDE [HSDB]

BENZALDEHYDE [INCI]

BENZALDEHYDE [VANDF]

ghl.PD_Mitscher_leg0.170

BENZALDEHYDE [USP-RS]

Benzaldehyde, AR, >=99%

Benzaldehyde, LR, >=99%

BIDD:ER0249

BDBM60953

Benzaldehyde, analytical standard

Ald3-H_000012

Benzaldehyde, >=98%, FG, FCC

Ald3.1-H_000160

Ald3.1-H_000479

Ald3.1-H_000798

Tox21_113069

Tox21_113244

Tox21_200634

s5574

STL194067

Benzaldehyde, for synthesis, 95.0%

AKOS000119172

Benzaldehyde [UN1990] [Class 9]

CCG-266041

MCULE-7744113682

NA 1989

Benzaldehyde, purum, >=98.0% (GC)

Benzaldehyde, ReagentPlus(R), >=99%

NCGC00091819-03

NCGC00258188-01

PS-11959

Benzaldehyde, natural, >=98%, FCC, FG

DB-023673

B2379

Benzaldehyde, SAJ special grade, >=98.0%

NS00008510

Benzaldehyde, Vetec(TM) reagent grade, 98%

Benzaldehyde 1000 microg/mL in Dichloromethane

Benzaldehyde 2000 microg/mL in Dichloromethane

Benzaldehyde, puriss. p.a., >=99.0% (GC)

C00193

C00261

D02314

A800226

Q372524

SR-01000944375

Benzaldehyde, purified by redistillation, >=99.5%

SR-01000944375-1

F1294-0144

Flavor and Extract Manufacturers' Association No. 2127

InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6

Benzaldehyde, European Pharmacopoeia (EP) Reference Standard

Benzaldehyde, United States Pharmacopeia (USP) Reference Standard

Benzaldehyde, Pharmaceutical Secondary Standard; Certified Reference Material

Microorganism:

Yes

IUPAC name

benzaldehyde

SMILES

C1=CC=C(C=C1)C=O

Inchi

InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

Formula

C₇H₆O

PubChem ID

240

Molweight

106.12

LogP

1.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzenoids aldehydes aromatic compounds aromatic aldehydes benzaldehydes

CHEBI-ID

17169

Supernatural-ID

SN0135798

mVOC Specific Details

Boiling Point

Degree	Reference
178.7 °C peer reviewed

Volatilization

The Henry's Law constant for benzaldehyde is 2.67X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that benzaldehyde is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 1.5 days (SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 14 days(SRC). Benzaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.27 mm Hg at 25 deg C(3).
Literature: (1) Betterton EA, Hoffmann MR; Environ Sci Technol 22: 1415-8 (1988) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Ambrose D et al; J Chem Therm 7: 1143-57 (1975)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of benzaldehyde can be estimated to be 11(SRC). According to a classification scheme(2), this estimated Koc value suggests that benzaldehyde is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 30, 2016: http://www2.epa.gov/tsca-screening-tools/ (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
1.27 mm Hg at 25 deg C	Ambrose D et al; J Chem Therm 7: 1143-57 (1975)

MS-Links

MS-MS Spectrum 2473 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 2472 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 20462

MS-MS Spectrum 2474 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 6103 - EI-B (HITACHI M-68) Positive

MS-MS Spectrum 226368

MS-MS Spectrum 6102 - EI-B (JEOL JMS-01-SG-2) Positive

MS-MS Spectrum 6104 - EI-B (JEOL JMS-D-3000) Positive

MS-MS Spectrum 20464

MS-MS Spectrum 6105 - EI-B (HP 5970) Positive

1D-NMR-Links

1D NMR Spectrum 2036 - Bruker 600 MHz 1H NMR

1D NMR Spectrum 4018

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003416

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003547

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP004667

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008775

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS000801

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Escherichia Coli	NA	NA	Ahmed et al. 2023
Prokaryota	Escherichia Coli	NA	NA	Hewett et al. 2020
Eukaryota	Aspergillus Niger	NA	NA	Costa et al. 2016
Eukaryota	Candida Albicans	NA	NA	Costa et al. 2016
Eukaryota	Penicillium Chrysogenum	NA	NA	Costa et al. 2016
Prokaryota	Streptococcus Pneumoniae	NA	NA	Mellors et al. 2018
Prokaryota	Staphylococcus Aureus	NA	NA	Filipiak et al. 2012
Eukaryota	Agaricus Essettei		NA	Rapior et al. 2002
Eukaryota	Candida Albicans		NA	Karami et al. 2017
Prokaryota	Escherichia Coli		NA	Karami et al. 2017
Prokaryota	Staphylococcus Aureus		NA	Karami et al. 2017
Prokaryota	Bacillus Subtilis		NA	Gao et al. 2018
Eukaryota	Fusarium Culmorum		NA	Schmidt et al. 2018
Eukaryota	Hypoxylon Invadens		NA	Dickschat et al. 2018
Eukaryota	Fusarium Acuminatum		roots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticum	Schenkel et al. 2018
Eukaryota	Fusarium Oxysporum		roots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticum	Schenkel et al. 2018
Eukaryota	Polyporus Tuberaster		NA	Kawabe et al. 1994
Prokaryota	Bacillus Subtilis	antibacterial activity against growth of Ralstonia solanacearum	Plant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New Delhi	Kashyap et al. 2022
Prokaryota	Pseudomonas Fluorescens	antibacterial activity against growth of Ralstonia solanacearum	Plant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New Delhi	Kashyap et al. 2022
Prokaryota	Pseudomonas Sp.	antifungal activity against Thielaviopsis ethacetica mycelial growth	Brazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; Brazil	Freitas et al. 2022
Prokaryota	Bacillus Amyloliquefaciens		commercial strain	Heenan-Daly et al. 2021
Prokaryota	Bacillus Toyonensis	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Serratia Myotis		isolate from Irish potato soils	Heenan-Daly et al. 2021
Eukaryota	Candida Albicans		ATCC MYA-2876, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Glabrata		ATCC 90030, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Tropicalis		ATCC 750, American Type Culture Collection	Costa et al. 2020
Prokaryota	Escherichia Coli		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Paenibacillus Polymyxa	antifungal effects against Rhizopus stolonifer	isolated from an ancient tree Cryptomeria fortune and deposited in China General Microbiological Culture Collection Center (CGMCC No. 15733)	Wu et al. 2020
Prokaryota	Stenotrophomonas Maltophilia	antifungal activity against Colletotrichum nymphaeae	isolated from the healthy strawberry leaf in Kamyaran, Kurdistan province	Alijani et al. 2020
Prokaryota	Bacillus Velezensis	inhibite the growth of Botrytis cinerea VG1, Monilinia fructicola VG 104, Monilinia laxa VG 105, Penicillium digitatum VG 20, Penicillium expansum CECT 20140, Penicillium italicum VG 101	NA	Calvo et al. 2020
Prokaryota	Staphylococcus Epidermidis		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Erwinia Amylovora	enhances Arabidopsis thaliana shoot and root growth	bacterial collection of the Lab	Parmagnani et al. 2023
Prokaryota	Lactobacillus Plantarum	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Pseudomonas Fluorescens	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	n/a	NA	Fernando et al. 2005
Prokaryota	Bacillus Sp.	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Stenotrophomonas Maltophilia	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Alcaligenes Faecalis	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Arthrobacter Nitroguajacolicus	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Lysobacter Gummosus	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Sporosarcina Ginsengisoli	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Bacillus Simplex	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Bacillus Subtilis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Bacillus Weihenstephanensis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Microbacterium Oxydans	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Streptomyces Lateritius	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Serratia Marcescens	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	NA	Dickschat et al. 2005_3
Prokaryota	Octadecabacter Sp.	n/a	NA	Dickschat et al. 2005_3
Prokaryota	Stigmatella Aurantiaca	n/a	NA	Dickschat et al. 2005_5
Prokaryota	Lactobacillus Casei	n/a	NA	Tracey and Britz 1989
Prokaryota	Lactobacillus Plantarum	n/a	NA	Tracey and Britz 1989
Prokaryota	Pediococcus Damnosus	n/a	NA	Tracey and Britz 1989
Prokaryota	Leuconostoc Cremoris	n/a	NA	Tracey and Britz 1989
Prokaryota	Leuconostoc Dextranicum	n/a	NA	Tracey and Britz 1989
Prokaryota	Lactococcus Lactis	n/a	NA	Tracey and Britz 1989
Prokaryota	Leuconostoc Mesenteroides	n/a	NA	Tracey and Britz 1989
Prokaryota	Leuconostoc Paramesenteroides	n/a	NA	Tracey and Britz 1989
Prokaryota	Oenococcus Oeni	n/a	NA	Tracey and Britz 1989
Eukaryota	Fusarium Graminearum	n/a	NA	Busko et al. 2014
Eukaryota	Tuber Mesentericum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Excavatum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Aestivum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Panniferum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Melanosporum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al. 2003
Eukaryota	Bjerkandera Adusta	n/a	NA	Lapadatescu et al. 2000
Prokaryota	Bacillus Subtilis	n/a	NA	Lee et al. 2012
Eukaryota	Ascocoryne Sarcoides	n/a	NA	Mallette et al. 2012
Eukaryota	Trichoderma Viride	n/a	NA	Wheatley et al. 1997
Prokaryota	Burkholderia Sp.	bacterial interations	rhizosphere and bulk soil of Carex arenaria	Tyc et al. 2017
Prokaryota	Paenibacillus Sp.	bacterial interations	rhizosphere and bulk soil of Carex arenaria	Tyc et al. 2017
Prokaryota	Bacillus Amyloliquefaciens		Agriculture University of Nanjing, China	Tahir et al. 2017
Prokaryota	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Prokaryota	Klebsiella Pneumoniae		American Type Culture Collection	Robacker and Bartelt 1997
Eukaryota	Pleurotus Ostreatus		NA	Beltran-Garcia et al. 1997
Eukaryota	Fomes Fomentarius		NA	Fäldt et al. 1999
Eukaryota	Penicillium Sp.		NA	Takeuchi et al. 2012
Eukaryota	Fusarium Sp.		NA	Takeuchi et al. 2012
Eukaryota	Botrytis Sp.		NA	Kikuchi et al. 1983
Eukaryota	Aspergillus Sp.		NA	Takeuchi et al. 2012
Prokaryota	Thermomonospora Fusca	na	soil	Wilkins 1996
Prokaryota	Pseudomonas Fluorescens	promotes volatile oil accumulation, activating plant defense	from geo-authentic Atractylodes lancea	Zhou et al. 2016
Prokaryota	Pseudomonas Veronii	na	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Syringae	na	phyllosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Jessenii	na	phyllosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Lactobacillus Helveticus	na	yoghurt	Pogačić et al. 2016
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Chryseobacterium Sp.	na	na	Tyc et al. 2015
Prokaryota	Tsukamurella Sp.	na	na	Tyc et al. 2015
Prokaryota	Janthinobacterium Sp.	na	na	Tyc et al. 2015
Eukaryota	Piptoporus Betulinus	na	Sachsenwald near Hamburg	Rösecke et al. 2000
Eukaryota	Fomitopsis Pinicola	na	Germany	Rösecke et al. 2000
Eukaryota	Trametes Suaveolens	na	near ZachersmÃ¼hle, GÃ¶ppingen, southern Germany	Rösecke et al. 2000
Eukaryota	Pleurotus Eryngii	na	na	Usami et al. 2014
Eukaryota	Pleurotus Cystidiosus	na	na	Usami et al. 2014
Prokaryota	Streptococcus Pneumoniae		clinic	Preti et al. 2009
Prokaryota	Haemophilus Influenzae		clinic	Preti et al. 2009
Prokaryota	Branhamella Catarrhalis		clinic	Preti et al. 2009
Eukaryota	Bjerkandera Adusta		NA	Spinnler at al. 1994
Eukaryota	Tuber Melanosporum	None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al. 2007b
Eukaryota	Tuber Indicum	None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al. 2007b
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ljunggren et al. 2019
Eukaryota	Metschnikowia Fructicola	NA	NA	Ljunggren et al. 2019
Eukaryota	Zygosaccharomyces Rouxii	NA	NA	Pei et al. 2022
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021
Eukaryota	Aureobasidium Pullulans	NA	NA	Mozūraitis et al. 2022
Eukaryota	Cryptococcus Wieringae	NA	NA	Mozūraitis et al. 2022
Eukaryota	Hanseniaspora Uvarum	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Kudriavzevii	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Fermentans	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Kluyveri	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Membranifaciens	NA	NA	Mozūraitis et al. 2022
Eukaryota	Saccharomyces Paradoxus	NA	NA	Mozūraitis et al. 2022
Eukaryota	Torulaspora Delbrueckii	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Anomala	NA	NA	Mozūraitis et al. 2022
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Mozūraitis et al. 2022
Prokaryota	Staphylococcus Equorum	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Atrophaeus	NA	NA	Toral et al. 2021
Prokaryota	Peribacillus Sp.	NA	NA	Toral et al. 2021
Prokaryota	Pseudomonas Segetis	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Velezensis	NA	NA	Toral et al. 2021
Prokaryota	Psychrobacillus Vulpis	NA	NA	Toral et al. 2021
Eukaryota	Wickerhamomyces Anomalus	NA	NA	Shi et al. 2022
Prokaryota	Bacillus Subtilis	NA	NA	Lee et al. 2023
Eukaryota	Saccharomyces Eubayanus	NA	NA	Urbina et al. 2020
Eukaryota	Meyerozyma Guilliermondii	NA	NA	Zhao et al. 2022
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Zhao et al. 2022
Eukaryota	Saccharomycopsis Vini	NA	NA	Zhao et al. 2022
Eukaryota	Saturnispora Diversa	NA	NA	Zhao et al. 2022
Eukaryota	Wickerhamomyces Anomalus	NA	NA	Zhao et al. 2022
Eukaryota	Meyerozyma Guilliermondii			Xiong et al. 2023
Eukaryota	Lentinula Edodes			Geng et al. 2024
Prokaryota	Lactiplantibacillus Plantarum			Chen et al. 2023
Prokaryota	Bacillus Thuringiensis			Koilybayeva et al. 2023
Prokaryota	Bacillus Acidiproducens			Koilybayeva et al. 2023
Prokaryota	Bacillus Cereus			Koilybayeva et al. 2023
Prokaryota	Bacillus Safensis			Koilybayeva et al. 2023
Prokaryota	Lactobacillus Plantarum			Ma et al. 2023
Prokaryota	Citrobacter Freundii			Tallon et al. 2023
Prokaryota	Enterobacter Agglomerans			Tallon et al. 2023
Prokaryota	Enterobacter Cloacae			Tallon et al. 2023
Prokaryota	Klebsiella Oxytoca			Tallon et al. 2023
Eukaryota	Saccharomyces Cerevisiae			Peng et al. 2023
Prokaryota	Staphylococcus Aureus			Wang et al. 2023
Prokaryota	Pediococcus Acidilactici			Mockus et al. 2024

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Escherichia Coli	NB	TD/GC-MS	no
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Eukaryota	Aspergillus Niger	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Eukaryota	Candida Albicans	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Eukaryota	Penicillium Chrysogenum	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Prokaryota	Streptococcus Pneumoniae	Modified Lacks Media	SPME/GCxGC-MS	no
Prokaryota	Staphylococcus Aureus	tryptic soy broth	TD/GC-MS	no
Eukaryota	Agaricus Essettei		hydro-destillation, solvent extraction, GC-MS	no
Eukaryota	Candida Albicans	Mueller Hinton broth (MB), tryptic soy broth (TSB)	SPME, DVB/CAR/PDMS, GC-MS	no
Prokaryota	Escherichia Coli	Mueller Hinton broth (MB), tryptic soy broth (TSB)	SPME, DVB/CAR/PDMS, GC-MS	no
Prokaryota	Staphylococcus Aureus	Mueller Hinton broth (MB), tryptic soy broth (TSB)	SPME, DVB/CAR/PDMS, GC-MS	no
Prokaryota	Bacillus Subtilis	Luria-Bertani (LB) agar	HS / SPME / GC-MS	no
Eukaryota	Fusarium Culmorum	King`s B agar	UPLC-MS	no
Eukaryota	Hypoxylon Invadens	YMG medium	CSLA-GCMS	yes
Eukaryota	Fusarium Acuminatum	Malt extract	SPME, GC-MS	yes
Eukaryota	Fusarium Oxysporum	Malt extract	SPME, GC-MS	yes
Eukaryota	Polyporus Tuberaster	PGY	GC-MS	no
Prokaryota	Bacillus Subtilis	LB agar	GC-MS	no
Prokaryota	Pseudomonas Fluorescens	LB agar	GC-MS	no
Prokaryota	Pseudomonas Sp.	LB media	HS-SPME/GC-MS	yes
Prokaryota	Bacillus Amyloliquefaciens	TSB media	SPME/GC-MS	no
Prokaryota	Bacillus Toyonensis	TSB media, MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Prokaryota	Serratia Myotis	TSB media	SPME/GC-MS	no
Eukaryota	Candida Albicans	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Glabrata	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Tropicalis	YGC media	HS-SPME/GC-GC-ToFMS	no
Prokaryota	Escherichia Coli	TSB media	HS-SPME/GC-MS	no
Prokaryota	Paenibacillus Polymyxa	LB agar and M49 (minimal) media	SPME/GC-MS	yes
Prokaryota	Stenotrophomonas Maltophilia	NA media	GC-MS	no
Prokaryota	Bacillus Velezensis	MOLP media	SPME/GC-MS	yes
Prokaryota	Staphylococcus Epidermidis	MHB media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Erwinia Amylovora		SBSE/GC-MS	no
Prokaryota	Lactobacillus Plantarum	n/a	n/a	no
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no
Prokaryota	Bacillus Sp.	n/a	n/a	no
Prokaryota	Stenotrophomonas Maltophilia	n/a	n/a	no
Prokaryota	Alcaligenes Faecalis	n/a	n/a	no
Prokaryota	Arthrobacter Nitroguajacolicus	n/a	n/a	no
Prokaryota	Lysobacter Gummosus	n/a	n/a	no
Prokaryota	Sporosarcina Ginsengisoli	n/a	n/a	no
Prokaryota	Bacillus Simplex	n/a	n/a	no
Prokaryota	Bacillus Subtilis	n/a	n/a	no
Prokaryota	Bacillus Weihenstephanensis	n/a	n/a	no
Prokaryota	Microbacterium Oxydans	n/a	n/a	no
Prokaryota	Streptomyces Lateritius	n/a	n/a	no
Prokaryota	Serratia Marcescens	n/a	n/a	no
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	n/a	no
Prokaryota	Octadecabacter Sp.	n/a	n/a	no
Prokaryota	Stigmatella Aurantiaca	n/a	n/a	no
Prokaryota	Lactobacillus Casei	n/a	n/a	no
Prokaryota	Pediococcus Damnosus	n/a	n/a	no
Prokaryota	Leuconostoc Cremoris	n/a	n/a	no
Prokaryota	Leuconostoc Dextranicum	n/a	n/a	no
Prokaryota	Lactococcus Lactis	n/a	n/a	no
Prokaryota	Leuconostoc Mesenteroides	n/a	n/a	no
Prokaryota	Leuconostoc Paramesenteroides	n/a	n/a	no
Prokaryota	Oenococcus Oeni	n/a	n/a	no
Eukaryota	Fusarium Graminearum	yeast extract sucrose agar	SPME/GC-MS	no
Eukaryota	Tuber Mesentericum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Excavatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Aestivum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Panniferum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Melanosporum	n/a	n/a	no
Eukaryota	Bjerkandera Adusta	Minimal media plus glucose and L-phenylalanine	Extraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.	no
Prokaryota	Bacillus Subtilis	Tryptic soy agar	SPME coupled with GC-MS	no
Eukaryota	Ascocoryne Sarcoides	Minimal medium	PTR-MS and SPME GC-MS	no
Eukaryota	Trichoderma Viride	Malt extract	GC/MS	no
Prokaryota	Burkholderia Sp.	TSBA	GC-Q-TOF	no
Prokaryota	Paenibacillus Sp.	TSBA	GC-Q-TOF	no
Prokaryota	Bacillus Amyloliquefaciens	LB	SPME-GC-MS	no
Prokaryota	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Prokaryota	Klebsiella Pneumoniae	tryptic soy broth	SPME, GC-MS	yes
Eukaryota	Pleurotus Ostreatus			no
Eukaryota	Fomes Fomentarius			no
Eukaryota	Penicillium Sp.			no
Eukaryota	Fusarium Sp.			no
Eukaryota	Botrytis Sp.			no
Eukaryota	Aspergillus Sp.			no
Prokaryota	Thermomonospora Fusca	Nutrient agar CM3	GC/MS	no
Prokaryota	Pseudomonas Fluorescens	MS rooting agar	GC/MS + comparison to NIST	no
Prokaryota	Pseudomonas Veronii	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Syringae	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Jessenii	LB medium	GC/MS	yes
Prokaryota	Lactobacillus Helveticus	curd-based broth medium	GC/MS	yes
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Chryseobacterium Sp.	Tryptic soy broth agar	GC/MS-Q-TOF	no
Prokaryota	Tsukamurella Sp.	Tryptic soy broth agar	GC/MS-Q-TOF	no
Prokaryota	Janthinobacterium Sp.	Tryptic soy broth agar	GC/MS-Q-TOF	no
Eukaryota	Piptoporus Betulinus	na	GC/MS	no
Eukaryota	Fomitopsis Pinicola	na	GC/MS	no
Eukaryota	Trametes Suaveolens	na	GC/MS	no
Eukaryota	Pleurotus Eryngii	na	GC/MS, GC-O, AEDA	no
Eukaryota	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	no
Prokaryota	Streptococcus Pneumoniae	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Prokaryota	Haemophilus Influenzae	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Prokaryota	Branhamella Catarrhalis	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Eukaryota	Bjerkandera Adusta			no
Eukaryota	Tuber Melanosporum	None	None	yes
Eukaryota	Tuber Indicum	None	None	yes
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no
Eukaryota	Metschnikowia Pulcherrima	liquid YPD medium	GC-MS	no
Eukaryota	Metschnikowia Fructicola	liquid YPD medium	GC-MS	no
Eukaryota	Zygosaccharomyces Rouxii	YPD medium	GC-MS	no
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no
Eukaryota	Aureobasidium Pullulans	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Cryptococcus Wieringae	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Hanseniaspora Uvarum	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Kudriavzevii	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Fermentans	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Kluyveri	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Membranifaciens	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Saccharomyces Paradoxus	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Torulaspora Delbrueckii	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Anomala	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Metschnikowia Pulcherrima	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Prokaryota	Staphylococcus Equorum	MOLP	HS-SPME-GC/MS	no
Prokaryota	Staphylococcus Equorum	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	MOLP	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Psychrobacillus Vulpis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Psychrobacillus Vulpis	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Eukaryota	Wickerhamomyces Anomalus	medium consisted of glucose (20 g/l), peptone (5 g/l), agar (20 g/l) and amoxicillin (1 g/l)	SPME with GC-MS	no
Eukaryota	Wickerhamomyces Anomalus	solid-state fermentation starter culture Daqu	SPME coupled with GC-MS	no
Prokaryota	Bacillus Subtilis	Tryptone soy broth (TSB)	HPLC	no
Eukaryota	Saccharomyces Eubayanus	beer wort	HS-SPME-GC-MS	no
Eukaryota	Meyerozyma Guilliermondii	synthetic grape juice	HS-SPME	no
Eukaryota	Saccharomyces Cerevisiae	synthetic grape juice	HS-SPME	no
Eukaryota	Saccharomycopsis Vini	synthetic grape juice	HS-SPME	no
Eukaryota	Saturnispora Diversa	synthetic grape juice	HS-SPME	no
Eukaryota	Wickerhamomyces Anomalus	synthetic grape juice	HS-SPME	no
Eukaryota	Meyerozyma Guilliermondii	YEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextrose	GC-MS and GC-IMS	no
Eukaryota	Lentinula Edodes	Jiuqu (traditional wheat Qu)	GC-IMS	no
Prokaryota	Lactiplantibacillus Plantarum	fermentation of ginkgo kernel juice	GC-IMS	no
Prokaryota	Bacillus Thuringiensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
Prokaryota	Bacillus Acidiproducens	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
Prokaryota	Bacillus Cereus	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
Prokaryota	Bacillus Safensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
Prokaryota	Lactobacillus Plantarum	tuna cooking liquid	HS-SPME-GC/MS	no
Prokaryota	Citrobacter Freundii	tryptone soya broth (TSB) media	Tenax/GC/MS	no
Prokaryota	Enterobacter Agglomerans	tryptone soya broth (TSB) media	Tenax/GC/MS	no
Prokaryota	Enterobacter Cloacae	tryptone soya broth (TSB) media	Tenax/GC/MS	no
Prokaryota	Klebsiella Oxytoca	tryptone soya broth (TSB) media	Tenax/GC/MS	no
Eukaryota	Saccharomyces Cerevisiae	sea buckthorn juice	HS-SPME-GC–MS/UHPLC–MS	no
Prokaryota	Staphylococcus Aureus	raw Shiyang chicken	HS-GC-IMS/HS-SPME-GC-MS	no
Prokaryota	Pediococcus Acidilactici	lentils (Lens culinaris)	SPME/ICP-MS	no

Pyrazine

Mass-Spectra

Compound Details

Synonymous names

PYRAZINE

290-37-9

1,4-Diazine

p-Diazine

Paradiazine

Piazine

1,4-Diazabenzene

pyrazin

1,4-Diazin

NSC-400221

DTXSID8049410

FEMA NO. 4015

CHEBI:30953

pyrazine phase IV

pyrazine phase III

MFCD00006122

2JKE371789

Pyrazines

CCRIS 1331

EINECS 206-027-6

NSC 400221

UNII-2JKE371789

Piazine (obsol.)

1, 4-Diazabenzene

Pyrazine, >=99%

PYRAZINE [FHFI]

PYRAZINE [MI]

Pyrazine, >=99%, FG

Pyrazine, analytical standard

CHEMBL15797

DTXCID7029370

AMY2647

STR04325

Tox21_202911

BBL027560

NSC400221

STL373491

AKOS006223200

Pyrazine, purum, >=98.0% (GC)

CS-W013756

MCULE-7343822850

NCGC00260457-01

BP-10420

CAS-290-37-9

DB-003769

NS00010841

P0544

EN300-72616

A819731

A935224

Q424284

Q-100368

InChI=1/C4H4N2/c1-2-6-4-3-5-1/h1-4

F0001-0907

Microorganism:

Yes

IUPAC name

pyrazine

SMILES

C1=CN=CC=N1

Inchi

InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H

Formula

C₄H₄N₂

PubChem ID

9261

Molweight

80.09

LogP

-0.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds nitrogen compounds pyrazines heterocyclic compounds

CHEBI-ID

30953

Supernatural-ID

SN0198952

mVOC Specific Details

Boiling Point

Degree	Reference
115 median

MS-Links

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001627

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009039

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Aspergillus Fumigatus	NA	NA	Ahmed et al. 2018
Eukaryota	Aspergillus Versicolor		wild strains	Schleibinger et al. 2005
Eukaryota	Chaetomium Globosum		wild strains	Schleibinger et al. 2005
Eukaryota	Eurotium Amstelodami		wild strains	Schleibinger et al. 2005
Eukaryota	Penicillium Brevicompactum		wild strains	Schleibinger et al. 2005
Prokaryota	Staphylococcus Aureus		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Pseudomonas Aeruginosa		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Bacillus Velezensis	inhibite the growth of Botrytis cinerea VG1, Monilinia fructicola VG 104, Monilinia laxa VG 105, Penicillium digitatum VG 20, Penicillium expansum CECT 20140, Penicillium italicum VG 110	NA	Calvo et al. 2020
Prokaryota	Pseudomonas Fluorescens	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	n/a	NA	Fernando et al. 2005
Eukaryota	Saccharomyces Cerevisiae	n/a	NA	Bruce et al. 2004
Prokaryota	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Prokaryota	Klebsiella Pneumoniae		American Type Culture Collection	Robacker and Bartelt 1997
Prokaryota	Staphylococcus Equorum	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Atrophaeus	NA	NA	Toral et al. 2021
Prokaryota	Peribacillus Sp.	NA	NA	Toral et al. 2021
Prokaryota	Pseudomonas Segetis	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Velezensis	NA	NA	Toral et al. 2021
Prokaryota	Psychrobacillus Vulpis	NA	NA	Toral et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Aspergillus Fumigatus	AMM	TD/GC-MS	no
Eukaryota	Aspergillus Versicolor	ingrain (woodchip)	SIM/GCMS / Tenax	no
Eukaryota	Chaetomium Globosum	ingrain (woodchip)	SIM/GCMS / Tenax	no
Eukaryota	Eurotium Amstelodami	ingrain (woodchip)	SIM/GCMS / Tenax	no
Eukaryota	Penicillium Brevicompactum	ingrain (woodchip)	SIM/GCMS / Tenax	no
Prokaryota	Staphylococcus Aureus	TSB media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TSB media	HS-SPME/GC-MS	no
Prokaryota	Bacillus Velezensis	MOLP media	SPME/GC-MS	no
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no
Eukaryota	Saccharomyces Cerevisiae	n/a	n/a	no
Prokaryota	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Prokaryota	Klebsiella Pneumoniae	tryptic soy broth	SPME, GC-MS	yes
Prokaryota	Staphylococcus Equorum	MOLP	HS-SPME-GC/MS	no
Prokaryota	Staphylococcus Equorum	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	MOLP	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Psychrobacillus Vulpis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Psychrobacillus Vulpis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no

Benzene-1,4-diamine

Mass-Spectra

Compound Details

Synonymous names

p-Phenylenediamine

106-50-3

benzene-1,4-diamine

1,4-BENZENEDIAMINE

1,4-Diaminobenzene

1,4-Phenylenediamine

4-Aminoaniline

para-phenylenediamine

p-Diaminobenzene

p-Aminoaniline

Orsin

4-Phenylenediamine

Paraphenylenediamine

p-Benzenediamine

Fouramine D

Futramine D

Benzofur D

Developer PF

Fourrine D

Fur Yellow

Santoflex IC

Santoflex LC

Durafur Black R

Pelagol D

Tertral D

Pelagol DR

Pelagol Grey D

Peltol D

Fourrine 1

Furro D

Ursol D

Renal PF

Zoba Black D

Developer 13

Nako H

BASF ursol D

Fenylenodwuamina

p-Phenyldiamine

Oxidation base 10

P-PHENYLENE DIAMINE

Rodol D

Usaf ek-394

C.I. Developer 13

Fur Black 41867

Paraphenylen-diamine

paraphenylene-diamine

p-Fenylendiamin

FUR Brown 41866

C.I. Oxidation Base 10

CI Developer 13

p-phenylenediamine base

CI Oxidation Base 10

Fur Black 41866

CI 76060

NSC 4777

CCRIS 509

C.I. 76060

CHEBI:51403

HSDB 2518

EINECS 203-404-7

UNII-U770QIT64J

U770QIT64J

DTXSID9021138

AI3-00710

NSC-4777

p-PhenylenediaMine(p-PDA)

DTXCID401138

EC 203-404-7

MFCD00007901

NCGC00159375-02

NCGC00159375-04

p-Fenylendiamin [Czech]

PARAPHENYLENEDIAMINE (MART.)

PARAPHENYLENEDIAMINE [MART.]

Fenylenodwuamina [Polish]

Black for Fur D

1,4-diaminobenzol

CAS-106-50-3

4-phenylene diamine

1,4-phenylene diamine

Phenylenediamine, para-

PARA PHENYLENE DIAMINE

p-phenylendiamine

4-amino-aniline

Aminogen II

para-diaminobenzene

ELF Color

p-phenylene-diamine

paraphenylene diamine

1,4-diamino benzene

para-phenylene diamine

Phenylenediamine, para

FOURRINE I

MAKO H

FUR BLACK R

WLN: ZR DZ

Epitope ID:114080

SCHEMBL27981

1,4-DIAMINO-BENZENE

USAF EK-391

HSDB 6256 (Salt/Mix)

CHEMBL403741

P-PHENYLENEDIAMINE [MI]

NSC4777

P-PHENYLENEDIAMINE [INCI]

C.I. 76076 (Salt/Mix)

1,4-BENZENEDIAMINE [HSDB]

AMY40784

P-PHENYLENEDIAMINE [WHO-DD]

PARAPHENYLENEDIAMINE [VANDF]

STR01091

Tox21_111615

Tox21_201993

Tox21_302943

BBL011602

STL163334

AKOS005716327

p-Phenylenediamine, sublimed, >=99%

Tox21_111615_1

1,4-Benzendiamine;1,4-Di-aminobenzol

DB14141

MCULE-9588027148

UN 1673

p-Phenylenediamine, flakes, >=99.5%

NCGC00159375-03

NCGC00159375-05

NCGC00256482-01

NCGC00259542-01

BP-31236

p-Phenylenediamine, >=99.0% (GC/NT)

PHENYLENEDIAMINE, PARA, SOLID (DOT)

NS00010864

P0170

EN300-19064

C19499

Obeo The Mee Plus Hair Color Cream Dark Brown

Obeo The Mee Plus Hair Color Cream Natural Brown

Q415024

TMCA HAIR COLOR Number Six (Natural dark brown)

p-Phenylenediamine, technical, >=97.0% (GC/NT)

1,4-Phenylenediamine 2000 microg/mL in Acetonitrile

p-Phenylenediamine [UN1673] [Keep away from food]

Z104472524

InChI=1/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H

p-Phenylenediamine, zone-refined, purified by sublimation, >=99%

BEAUTIFUL WOMANS HAIR LOVES COLORFUL BUBBLES HAIR DYE 3N DARK BROWN

Microorganism:

Yes

IUPAC name

benzene-1,4-diamine

SMILES

C1=CC(=CC=C1N)N

Inchi

InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2

Formula

C₆H₈N₂

PubChem ID

7814

Molweight

108.14

LogP

-0.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds amines nitrogen compounds benzenoids

CHEBI-ID

51403

Supernatural-ID

SN0040933

mVOC Specific Details

Boiling Point

Degree	Reference
267 °C peer reviewed

Volatilization

The Henry's Law constant for 1,4-benzenediamine is estimated as 6.7X10-10 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 1,4-benzenediamine will be essentially nonvolatile from water surfaces(2,SRC). 1,4-Benzenediamine is not expected to volatilize from dry soil surfaces based on an extrapolated vapor pressure of 0.005 mm Hg at 25 deg C(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Yaws CL; Handbook of Vapor Pressure. Vol 2 C5-C7 Compounds. Houston, TX: Gulf Publ Co (1994)

Soil Adsorption

Based on a recommended classification scheme(1), an estimated Koc value of 16(SRC), determined from a measured log Kow of -0.3(2) and a recommended regression-derived equation(3), indicates that 1,4-benzenediamine is expected to have high mobility in soil(SRC); however it may form covalent bonds to humic material which would limit movement through soil(4).
Literature: (1) Swann RL et al; Res Rev 85: 23 (1983) (2) Hansch C, Leo A; Exploring QSAR Fundamentals and Applications in Chemistry and Biology. Washington, DC: Amer Chem Soc (1995) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 5-4, 5-10 (1990) (4) Adrian P et al; Chemosphere 18: 1599-1609 (1989)

Vapor Pressure

Pressure	Reference
<1 mm Hg at 21 deg C (technical product)	IARC. Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans. Geneva: World Health Organization, International Agency for Research on Cancer, 1972-PRESENT. (Multivolume work). Available at: http://monographs.iarc.fr/ENG/Classification/index.php, p. V16 126 (1978)

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001299

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Fluorescens	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	n/a	NA	Fernando et al. 2005

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no

(methyltrisulfanyl)methane

Mass-Spectra

Compound Details

Synonymous names

Dimethyl trisulfide

3658-80-8

Trisulfide, dimethyl

Methyl trisulfide

DIMETHYLTRISULFIDE

2,3,4-Trithiapentane

Dimethyl trisulphide

(methyltrisulfanyl)methane

dimethyltrisulfane

DMTS

FEMA No. 3275

CH3SSSCH3

3E691T3NL1

NSC-97324

UNII-3E691T3NL1

Dimethyl trisufide

EINECS 222-910-9

2,4-Trithiapentane

NSC 97324

trisulfane, dimethyl-

1,3-Dimethyltrisulfane

AI3-26172

1,3-Dimethyltrisulfane #

SCHEMBL446658

methylsulfanyldisulfanyl-methane

CHEBI:4614

DTXSID9063118

DIMETHYL TRISULFIDE [FHFI]

Dimethyl trisulfide, >=98%, FG

NSC97324

MFCD00039808

NSC801680

s6311

AKOS015897465

NSC-801680

2,3,4-Trithiapentane; NSC 97324

Dimethyl trisulfide, analytical standard

BS-43830

1,3-Dimethyltrisulfane (ACD/Name 4.0)

DB-003633

HY-128454

CS-0099182

D3418

NS00022106

C08372

D90187

InChI=1/C2H6S3/c1-3-5-4-2/h1-2H

A823301

Q-100435

Q5277321

FLAMMABLE LIQUID, N.O.S. (DIMETHYL TRISULPHIDE)

Microorganism:

Yes

IUPAC name

(methyltrisulfanyl)methane

SMILES

CSSSC

Inchi

InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3

Formula

C₂H₆S₃

PubChem ID

19310

Molweight

126.3

LogP

1.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

sulfides sulfur compounds

CHEBI-ID

4614

Supernatural-ID

SN0462017

mVOC Specific Details

MS-Links

MS-MS Spectrum 155616

MS-MS Spectrum 49154

MS-MS Spectrum 155618

MS-MS Spectrum 155617

MS-MS Spectrum 49152

MS-MS Spectrum 49153

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000914

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Burkholderia Cepacia	NA	NA	Dryahina et al. 2016
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Dryahina et al. 2016
Prokaryota	Staphylococcus Aureus	NA	NA	Dryahina et al. 2016
Prokaryota	Stenotrophomonas Maltophilia	NA	NA	Dryahina et al. 2016
Prokaryota	Escherichia Coli	NA	NA	Ahmed et al. 2023
Prokaryota	Klebsiella Pneumoniae	NA	NA	Ahmed et al. 2023
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Ahmed et al. 2023
Prokaryota	Staphylococcus Aureus	NA	NA	Ahmed et al. 2023
Prokaryota	Escherichia Coli	NA	NA	Hewett et al. 2020
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Bean et al. 2016
Prokaryota	Burkholderia Cepacia	NA	NA	NA
Prokaryota	Escherichia Coli	NA	NA	Lawal et al. 2018a
Prokaryota	Escherichia Coli	NA	NA	Dixon et al. 2022
Prokaryota	Haemophilus Influenzae	NA	NA	Filipiak et al. 2012
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Neerincx et al. 2016
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Lawal et al. 2018a
Prokaryota	Pseudomonas Aeruginosa	NA	NA	NA
Prokaryota	Pseudomonas Fluorescens	NA	NA	NA
Prokaryota	Pseudomonas Putida	NA	NA	NA
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Filipiak et al. 2012
Prokaryota	Shewanella Putrefaciens	NA	NA	NA
Prokaryota	Staphylococcus Aureus	NA	NA	Boots et al. 2014
Prokaryota	Staphylococcus Aureus	NA	NA	Lawal et al. 2018a
Prokaryota	Stenotrophomonas Maltophilia	NA	NA	NA
Prokaryota	Streptococcus Pneumoniae	NA	NA	Filipiak et al. 2012
Prokaryota	Escherichia Coli	NA	NA	Jünger et al. 2012
Prokaryota	Proteus Mirabilis	NA	NA	Jünger et al. 2012
Prokaryota	Serratia Marcescens	NA	NA	Jünger et al. 2012
Prokaryota	Shigella Sonnei		China Center of Industrial Culture collection	Wang et al. 2018
Prokaryota	Bacillus Sp.	antifungal activity against Fusarium solani	Rhizosphere soil of avocado	Guevara-Avendaño et al. 2019
Prokaryota	Pseudomonas Putida	inhibitory activity against oomycete and fungal pathogens, antibacterial activity against R. pseudosolanacearum, dimethyl trisulphide nematicidal activity against R. similis, effect against Phytophthora rot on black pepper shoot cuttings	Black pepper root	Agisha et al. 2019
Prokaryota	Pseudomonas Fluorescens	0	Medicago spp. plant rhizospheres	Hernández-León et al. 2015
Prokaryota	Hyphomonas Sp.		swine wastewater	Cho et al. 2019
Prokaryota	Rhizobium Sp.		swine wastewater	Cho et al. 2019
Prokaryota	Bacillus Muralis	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Novosphingobium Lindaniclasticum	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Bacillus Subtilis	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Bacillus Megaterium	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Pseudomonas Sp.	antifungal activity against Thielaviopsis ethacetica mycelial growth	Brazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; Brazil	Freitas et al. 2022
Eukaryota	Candida Albicans		ATCC MYA-2876, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Glabrata		ATCC 90030, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Tropicalis		ATCC 750, American Type Culture Collection	Costa et al. 2020
Prokaryota	Staphylococcus Aureus		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Pseudomonas Aeruginosa		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Escherichia Coli		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Pseudomonas Protegens	inhibite the growth of Heterobasidion abietinum 10 and several fungi of different species (Basidiomycete, Ascomycete, Oomycota, Zygomycota)	NA	Prigigallo et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Istria (Croatia) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Baranya (Hungary) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Somogy (Hungary) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Abruzzo (Italy) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Kalubara (Serbia) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Srem (Serbia) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Prokaryota	Chromobacterium Vaccinii	antifungal activity against Trichoderma sp. MWU14-9201, Phoma sp. MWU-UMCS9302, Colletotrichum sp. MWU-UMCS9301, Coleophoma sp. MWU-UMCS9305 and Phytophthora cinnamomi R001	isolate from cultivated cranberry bog soils in Massachusetts (USA)	Ebadzadsahrai et al. 2020
Prokaryota	Staphylococcus Aureus		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Staphylococcus Epidermidis		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Escherichia Coli		Swedish Institute for Communicable Disease Control (SMI), Stockholm, Sweden	Sousa et al. 2023
Eukaryota	Chromera Velia		Culture Collection of Algae and Protozoa (CCAP) at the SAMS Limited Scottish Marine Institute (Oban, Argyll, Scotland, UK)	Koteska et al. 2023
Prokaryota	Coraliitalea Coralii		isolate from the algal Chromera velia CCAP 1602/1	Koteska et al. 2023
Prokaryota	Serratia Plymuthica	n/a	NA	Weise et al. 2014
Prokaryota	Serratia Proteamaculans	n/a	NA	Weise et al. 2014
Prokaryota	Collimonas Fungivorans	n/a	NA	Garbeva et al. 2014
Prokaryota	Serratia Marcescens	n/a	NA	Weise et al. 2014
Prokaryota	Lactococcus Sp.	This compound is assumed to have an antagonistic effect against sapstain fungi.	NA	Schulz and Dickschat 2007
Prokaryota	Lactobacillus Sp.	This compound is assumed to have an antagonistic effect against sapstain fungi.	NA	Schulz and Dickschat 2007
Prokaryota	Streptomyces Sp.	This compound is assumed to have an antagonistic effect against sapstain fungi.	NA	Schulz and Dickschat 2007
Prokaryota	Actinomycetes Sp.	This compound is assumed to have an antagonistic effect against sapstain fungi.	NA	Schulz and Dickschat 2007
Prokaryota	Klebsiella Oxytoca	This compound is assumed to have an antagonistic effect against sapstain fungi.	NA	Schulz and Dickschat 2007
Prokaryota	Serratia Sp.	This compound is assumed to have an antagonistic effect against sapstain fungi.	NA	Schulz and Dickschat 2007
Prokaryota	Streptomyces Albidoflavus	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Sp.	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Rishiriensis	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Albus	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Antibioticus	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Aureofaciens	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Coelicolor	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Diastatochromogenes	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Griseus	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Hirsutus	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Hygroscopicus	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Olivaceus	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Thermoviolaceus	n/a	NA	Schöller et al. 2002
Prokaryota	Pseudomonas Fluorescens	Inhibition of mycelium growth and spore germination	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	Inhibition of mycelium growth and spore germination	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	Inhibition of mycelium growth and spore germination	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	Inhibition of mycelium growth and spore germination	NA	Fernando et al. 2005
Prokaryota	Streptomyces Sp.	n/a	NA	Dickschat et al. 2005_2
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	NA	Dickschat et al. 2005_3
Prokaryota	Loktanella Sp.	n/a	NA	Dickschat et al. 2005_4
Prokaryota	Dinoroseobacter Shibae	n/a	NA	Dickschat et al. 2005_4
Prokaryota	Stigmatella Aurantiaca	n/a	NA	Dickschat et al. 2005_5
Eukaryota	Tuber Magnatum	n/a	Italian geographical areas ( Umbria, Piedmont, Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)	Gioacchini et al. 2008
Eukaryota	Tuber Melanosporum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al. 2010
Eukaryota	Tuber Aestivum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al. 2010
Prokaryota	Burkholderia Ambifaria	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al. 2013
Prokaryota	Bacillus Cereus	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Anthina	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Caryophylli	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Cepacia	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Fungorum	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Gladioli	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Glathei	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Glumae	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Kururiensis	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Lata	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Phenoliruptrix	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Phytofirmans	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Pyrrocinia	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Xenovorans	n/a	NA	Blom et al. 2011
Prokaryota	Chromobacterium Violaceum	n/a	NA	Blom et al. 2011
Prokaryota	Cupriavidus Necator	n/a	NA	Blom et al. 2011
Prokaryota	Pandoraea Norimbergensis	n/a	NA	Blom et al. 2011
Prokaryota	Pseudomonas Aeruginosa	n/a	NA	Blom et al. 2011
Prokaryota	Pseudomonas Putida	n/a	NA	Blom et al. 2011
Prokaryota	Serratia Entomophila	n/a	NA	Blom et al. 2011
Prokaryota	Serratia Marcescens	n/a	NA	Blom et al. 2011
Prokaryota	Serratia Plymuthica	n/a	NA	Blom et al. 2011
Prokaryota	Stenotrophomonas Rhizophila	n/a	NA	Blom et al. 2011
Prokaryota	Bacillus Amyloliquefaciens	n/a	NA	Lee et al. 2012
Prokaryota	Bacillus Subtilis	n/a	NA	Lee et al. 2012
Prokaryota	Paenibacillus Polymyxa	n/a	NA	Lee et al. 2012
Prokaryota	Collimonas Pratensis	n/a	NA	Garbeva et al. 2014
Prokaryota	Burkholderia Sp.	bacterial interations	rhizosphere and bulk soil of Carex arenaria	Tyc et al. 2017
Prokaryota	Paenibacillus Sp.	bacterial interations	rhizosphere and bulk soil of Carex arenaria	Tyc et al. 2017
Prokaryota	Enterococcus Durans		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Lactobacillus Lactis		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Leuconostoc Mesenteroides		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Listeria Monocytogenes		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Streptococcus Thermophilus		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Streptomyces Sp.		NA	Jones et al. 2017
Eukaryota	Fusarium Verticillioides		NA	Dickschat et al. 2011
Eukaryota	Penicillium Sp.		NA	Citron et al. 2012
Prokaryota	Pseudomonas Perolens	na	sterile fish muscle (Sebastes melanops)	Miller et al. 1973
Prokaryota	Salinispora Tropica	na	marine sediment	Groenhagen et al. 2016
Prokaryota	Pseudonocardia Thermophila	na	soil	Wilkins 1996
Prokaryota	Saccharomonospora Rectivirgula	na	soil	Wilkins 1996
Prokaryota	Saccharomonospora Viridis	na	soil	Wilkins 1996
Prokaryota	Thermoactinomyces Vulgaris	na	soil	Wilkins 1996
Prokaryota	Thermomonospora Fusca	na	soil	Wilkins 1996
Prokaryota	Streptomyces Griseus	na	soil	Wilkins 1996
Prokaryota	Streptomyces Sp.	na	breathing zone of a waste collection worker	Wilkins 1996
Prokaryota	Shewanella Algae	inhibits mycelial growth of Aspergillus flavus and germination of Aspergillus flavus' conidia	sea sediment in east China coast	Gong et al. 2015
Prokaryota	Pseudomonas Putida	reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cells	rhizosphere of bean plants, southern Italy	Giorgio et al. 2015
Prokaryota	Pseudomonas Vranovensis	na	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Veronii	na	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Chlororaphis	na	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Fluorescens	na	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Frederiksbergensis	na	phyllosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Syringae	na	phyllosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Jessenii	na	phyllosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Chryseobacterium Sp.	inhibits growth of Serratia marcescens P87, Escherichia coli WA321 and Staphylococcus aureus 533R4; Serratia marcescens P87 lacks of prodigiosin production	na	Tyc et al. 2015
Prokaryota	Tsukamurella Sp.	inhibits growth of Serratia marcescens P87, Escherichia coli WA321 and Staphylococcus aureus 533R4; Serratia marcescens P87 lacks of prodigiosin production	na	Tyc et al. 2015
Prokaryota	Dyella Sp.	inhibits growth of Serratia marcescens P87, Escherichia coli WA321 and Staphylococcus aureus 533R4; Serratia marcescens P87 lacks of prodigiosin production	na	Tyc et al. 2015
Prokaryota	Pseudomonas Putida	na	black pepper root	Sheoran et al. 2015
Eukaryota	Pleurotus Cystidiosus	na	na	Usami et al. 2014
Eukaryota	Tuber Borchii	Aroma active compound in Tuber melanosporum and Tuber aestivum syn Tuber uncinatum	na	Splivallo and Ebeler 2015
Prokaryota	Leuconostoc Mesenteroides	can be used to modify or intensify the flavour of industrial cheeses or fermented milks or to preserve the peculiar flavour of traditional dairy products	NA	Pogačić et al. 2016
Prokaryota	Pseudomonas Putida	positive influence of the plant root growth and protection against soil-borne pathogens	NA	Sheoran et al. 2015
Prokaryota	Burkholderia Cepacia		Rhizosphere	Blom et al. 2011
Prokaryota	Burkholderia Phenoliruptrix		Rhizosphere	Blom et al. 2011
Prokaryota	Serratia Sp.	n/a	NA	Bruce et al. 2004
Prokaryota	Pseudomonas Putida	na	na	Schöller et al. 1997
Prokaryota	Pseudomonas Aeruginosa	na	soil, water, skin flora	Schöller et al. 1997
Prokaryota	Enterobacter Cloacae	na	ubiquitary,intestinal	Schöller et al. 1997
Prokaryota	Leuconostoc Mesenteroides	na	goat cheese	Pogačić et al. 2016
Prokaryota	Myxobacterium Sp.	n/a	NA	Dickschat et al. 2004
Eukaryota	Tuber Magnatum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al. 2003
Eukaryota	Tuber Melanosporum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al. 2003
Prokaryota	Pseudomonas Segetis	NA	NA	Toral et al. 2021
Prokaryota	Psychrobacillus Vulpis	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Subtilis	NA	NA	Lee et al. 2023
Eukaryota	Phytophthora Cinnamomi	N/A	Phytophthora cinnamomi	Qiu R et al. 2014
Prokaryota	Microbacterium			Ballot et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Burkholderia Cepacia	NB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	BHI	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	MHB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	NB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	MHB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	BHI	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	BHI	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	MHB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	NB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	BHI	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	MHB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	NB	SIFT-MS	no
Prokaryota	Escherichia Coli	NB	TD/GC-MS	no
Prokaryota	Klebsiella Pneumoniae	NB	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	NB	TD/GC-MS	no
Prokaryota	Staphylococcus Aureus	NB	TD/GC-MS	no
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	LB-Lennox	SPME/GC-MS	no
Prokaryota	Burkholderia Cepacia	trypticase soy agar	TD/GC-MS	no
Prokaryota	Escherichia Coli	ASM	TD/GC-MS	no
Prokaryota	Escherichia Coli	LB	TD/GC-MS	no
Prokaryota	Haemophilus Influenzae	Tryptic soya supp. factors X&V	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	Brain Heart Infusion	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	ASM	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	trypticase soy agar	TD/GC-MS	no
Prokaryota	Pseudomonas Fluorescens	trypticase soy agar	TD/GC-MS	no
Prokaryota	Pseudomonas Putida	trypticase soy agar	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	tryptic soy broth	TD/GC-MS	no
Prokaryota	Shewanella Putrefaciens	trypticase soy agar	TD/GC-MS	no
Prokaryota	Staphylococcus Aureus	Mueller–Hinton	TD/GC-MS	no
Prokaryota	Staphylococcus Aureus	ASM	TD/GC-MS	no
Prokaryota	Stenotrophomonas Maltophilia	trypticase soy agar	TD/GC-MS	no
Prokaryota	Streptococcus Pneumoniae	Tryptic soya	TD/GC-MS	no
Prokaryota	Escherichia Coli	Columbia sheep blood	TD/GC-MS and MCC-IMS	no
Prokaryota	Proteus Mirabilis	Columbia sheep blood	TD/GC-MS and MCC-IMS	no
Prokaryota	Serratia Marcescens	Columbia sheep blood	TD/GC-MS and MCC-IMS	no
Prokaryota	Shigella Sonnei	Sodium chloride broth	SPME, GC-MS	no
Prokaryota	Bacillus Sp.	LB agar	SPME-GC-MS	no
Prokaryota	Pseudomonas Putida	Luria Bertani Agar	head space GC/MS	no
Prokaryota	Pseudomonas Fluorescens	Nutrient Agar	SPME-GC-MS	no
Prokaryota	Hyphomonas Sp.	Luria-Bertani (LB)	SPME, GC-MS	no
Prokaryota	Rhizobium Sp.	Luria-Bertani (LB)	SPME, GC-MS	no
Prokaryota	Bacillus Muralis	NA media	SPME/GC-MS	no
Prokaryota	Novosphingobium Lindaniclasticum	NA media	SPME/GC-MS	no
Prokaryota	Bacillus Subtilis	NA media	SPME/GC-MS	no
Prokaryota	Bacillus Megaterium	NA media	SPME/GC-MS	no
Prokaryota	Pseudomonas Sp.	LB media	HS-SPME/GC-MS	no
Eukaryota	Candida Albicans	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Glabrata	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Tropicalis	YGC media	HS-SPME/GC-GC-ToFMS	no
Prokaryota	Staphylococcus Aureus	TSB media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TSB media	HS-SPME/GC-MS	no
Prokaryota	Escherichia Coli	TSB media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Protegens	LB agar/PD agar	GC-MS	yes
Eukaryota	Tuber Magnatum		GC-MS-O	no
Prokaryota	Chromobacterium Vaccinii	King media B (KMB)	SBSE-TD-GC×GC-TOF-MS	no
Prokaryota	Staphylococcus Aureus	BHI media, MHB media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Staphylococcus Epidermidis	BHI media, LB media, MHB media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Escherichia Coli	rocket lysate	HS-SPME/GC-MS	no
Eukaryota	Chromera Velia	seawater media L1	OSSA/GC-MS	no
Prokaryota	Coraliitalea Coralii	marine broth agar	OSSA/GC-MS	no
Prokaryota	Serratia Plymuthica	NBII	Headspace trapping/ GC-MS	no
Prokaryota	Serratia Proteamaculans	NBII	Headspace trapping/ GC-MS	no
Prokaryota	Collimonas Fungivorans	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Prokaryota	Serratia Marcescens	NBII	Headspace trapping/ GC-MS	no
Prokaryota	Lactococcus Sp.	n/a	n/a	no
Prokaryota	Lactobacillus Sp.	n/a	n/a	no
Prokaryota	Streptomyces Sp.	n/a	n/a	no
Prokaryota	Actinomycetes Sp.	n/a	n/a	no
Prokaryota	Klebsiella Oxytoca	n/a	n/a	no
Prokaryota	Serratia Sp.	n/a	n/a	no
Prokaryota	Streptomyces Albidoflavus	n/a	n/a	no
Prokaryota	Streptomyces Rishiriensis	n/a	n/a	no
Prokaryota	Streptomyces Albus	n/a	n/a	no
Prokaryota	Streptomyces Antibioticus	n/a	n/a	no
Prokaryota	Streptomyces Aureofaciens	n/a	n/a	no
Prokaryota	Streptomyces Coelicolor	n/a	n/a	no
Prokaryota	Streptomyces Diastatochromogenes	n/a	n/a	no
Prokaryota	Streptomyces Griseus	n/a	n/a	no
Prokaryota	Streptomyces Hirsutus	n/a	n/a	no
Prokaryota	Streptomyces Hygroscopicus	n/a	n/a	no
Prokaryota	Streptomyces Olivaceus	n/a	n/a	no
Prokaryota	Streptomyces Thermoviolaceus	n/a	n/a	no
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	n/a	no
Prokaryota	Loktanella Sp.	n/a	n/a	no
Prokaryota	Dinoroseobacter Shibae	n/a	n/a	no
Prokaryota	Stigmatella Aurantiaca	n/a	n/a	no
Eukaryota	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Melanosporum	n/a	Gas chromatography-olfactometry (GC-O)	no
Eukaryota	Tuber Aestivum	n/a	Gas chromatography-olfactometry (GC-O)	no
Prokaryota	Burkholderia Ambifaria	Luria-Bertani medium, Malt Extract	n/a	no
Prokaryota	Bacillus Cereus	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Anthina	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Caryophylli	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Cepacia	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Fungorum	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Gladioli	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Glathei	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Glumae	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Kururiensis	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Lata	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Lata	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Phenoliruptrix	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Phytofirmans	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Pyrrocinia	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Xenovorans	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Chromobacterium Violaceum	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Cupriavidus Necator	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Pandoraea Norimbergensis	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Pseudomonas Aeruginosa	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Pseudomonas Putida	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Serratia Entomophila	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Serratia Marcescens	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Serratia Plymuthica	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Stenotrophomonas Rhizophila	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Bacillus Amyloliquefaciens	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Bacillus Subtilis	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Paenibacillus Polymyxa	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Collimonas Pratensis	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Prokaryota	Burkholderia Sp.	TSBA	GC-Q-TOF	no
Prokaryota	Paenibacillus Sp.	TSBA	GC-Q-TOF	no
Prokaryota	Enterococcus Durans	TS broth	GC-MS SPME	yes
Prokaryota	Lactobacillus Lactis	TS broth	GC-MS SPME	yes
Prokaryota	Leuconostoc Mesenteroides	TS broth	GC-MS SPME	yes
Prokaryota	Listeria Monocytogenes	TS broth	GC-MS SPME	yes
Prokaryota	Streptococcus Thermophilus	TS broth	GC-MS SPME	yes
Prokaryota	Streptomyces Sp.	YPD agar	GCxGC-TOFMS	no
Eukaryota	Fusarium Verticillioides			no
Eukaryota	Penicillium Sp.			no
Prokaryota	Pseudomonas Perolens	Trypticase soil agar (BBL)	GC/MS	no
Prokaryota	Salinispora Tropica	seawater-based A1	GC/MS	no
Prokaryota	Pseudonocardia Thermophila	Nutrient agar CM3	GC/MS	no
Prokaryota	Saccharomonospora Rectivirgula	Nutrient agar CM3	GC/MS	no
Prokaryota	Saccharomonospora Viridis	Nutrient agar CM3	GC/MS	no
Prokaryota	Thermoactinomyces Vulgaris	Nutrient agar CM3	GC/MS	no
Prokaryota	Thermomonospora Fusca	Nutrient agar CM3	GC/MS	no
Prokaryota	Streptomyces Griseus	Nutrient agar CM3	GC/MS	no
Prokaryota	Streptomyces Sp.	Nutrient agar CM3 + 50mg/l actidione	GC/MS	no
Prokaryota	Shewanella Algae	NA medium	SPME-GC/MS	yes
Prokaryota	Pseudomonas Putida	King's B Agar	SPME-GC/MS	no
Prokaryota	Pseudomonas Vranovensis	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Veronii	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Chlororaphis	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Fluorescens	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Frederiksbergensis	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Syringae	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Jessenii	LB medium	GC/MS	yes
Prokaryota	Chryseobacterium Sp.	Tryptic soy broth agar	GC/MS-Q-TOF	no
Prokaryota	Tsukamurella Sp.	Tryptic soy broth agar	GC/MS-Q-TOF	no
Prokaryota	Dyella Sp.	Tryptic soy broth agar	GC/MS-Q-TOF	no
Prokaryota	Pseudomonas Putida	Luria Bertani Agar	Headspace GC/MS	no
Eukaryota	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	no
Eukaryota	Tuber Borchii	na	SPME-GC/MS/O); GC-R	yes
Prokaryota	Leuconostoc Mesenteroides	Man Rogosa Sharpe broth (MRS)	Tenax-trap/GC-MS	no
Prokaryota	Pseudomonas Putida	TSB	Propak Q adsorbent trap/GC-MS	no
Prokaryota	Burkholderia Cepacia	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	yes
Prokaryota	Burkholderia Phenoliruptrix	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	yes
Prokaryota	Pseudomonas Putida	AB medium + 1% citrate or 0,02% citrate or 1% glucose +1% casaminoacid	GC-FID,GC/MS	no
Prokaryota	Pseudomonas Aeruginosa	AB medium + 1% citrate	GC-FID,GC/MS	no
Prokaryota	Enterobacter Cloacae	AB medium + 1% citrate	GC-FID,GC/MS	no
Prokaryota	Leuconostoc Mesenteroides	curd-based broth medium	GC/MS	yes
Prokaryota	Myxobacterium Sp.	n/a	n/a	no
Eukaryota	Tuber Aestivum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS	no
Eukaryota	Tuber Melanosporum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS	no
Prokaryota	Pseudomonas Segetis	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Psychrobacillus Vulpis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Psychrobacillus Vulpis	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Psychrobacillus Vulpis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Subtilis	Tryptone soy broth (TSB)	HPLC	no
Eukaryota	Phytophthora Cinnamomi	V8 juice agar	SPME/GC-MS/MS	no
Prokaryota	Microbacterium	tryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)	GC-QQQ-MS	no

1,3-benzothiazole

Mass-Spectra

Compound Details

Synonymous names

BENZOTHIAZOLE

95-16-9

BENZO[D]THIAZOLE

1,3-Benzothiazole

Benzosulfonazole

1-Thia-3-azaindene

Vangard BT

benzothiazol

USAF EK-4812

FEMA No. 3256

CHEBI:45993

O-2857

MFCD00005775

G5BW2593EP

DTXSID7024586

NSC-8040

DTXCID204586

benzthiazole

FEMA Number 3256

CAS-95-16-9

CCRIS 7893

HSDB 2796

NSC 8040

EINECS 202-396-2

BRN 0109468

UNII-G5BW2593EP

s-benzothiazole

AI3-05742

Benzothiazole, 96%

1,3-Benzothiazole #

BENZOTHIAZOLE [MI]

Epitope ID:138946

EC 202-396-2

SCHEMBL8430

BENZOTHIAZOLE [FHFI]

BENZOTHIAZOLE [HSDB]

WLN: T56 BN DSJ

4-27-00-01069 (Beilstein Handbook Reference)

MLS001050134

Benzothiazole, >=96%, FG

CHEMBL510309

SCHEMBL9304593

NSC8040

Benzothiazole, analytical standard

AMY23315

Tox21_201853

Tox21_303232

BDBM50444460

LT0034

STL268890

AKOS000120178

AC-3297

CS-W013350

FS-4155

HY-W012634

MCULE-5257468117

NCGC00091399-01

NCGC00091399-02

NCGC00257070-01

NCGC00259402-01

BOT

SMR001216577

DB-057562

B0092

NS00000291

Benzothiazole, Vetec(TM) reagent grade, 96%

EN300-19148

D77749

AC-907/25014160

Q419096

Q-100900

F0001-2268

Z104472964

InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5

Microorganism:

Yes

IUPAC name

1,3-benzothiazole

SMILES

C1=CC=C2C(=C1)N=CS2

Inchi

InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

Formula

C₇H₅NS

PubChem ID

7222

Molweight

135.19

LogP

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

nitrogen compounds benzenoids heterocyclic compounds thiazoles aromatic compounds sulfur compounds

CHEBI-ID

45993

Supernatural-ID

SN0150933

mVOC Specific Details

Boiling Point

Degree	Reference
227-228 DEG C AT 765 MM HG	Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 186

Volatilization

The Henry's Law constant for benzothiazole is estimated as 3.7 X 10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that benzothiazole will volatilize slowly from water surfaces(2,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 114 days(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 832 days(2,SRC). Benzothiazole's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces should be slow(SRC).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

The Koc of benzothiazole is estimated as approximately 295(SRC), using an experimental log Kow of 2.01(1,SRC) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that benzothiazole has moderate mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR Hydrophobic, Electronic and Stearic Constants Washington DC: Amer Chem Soc (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)

MS-Links

1D-NMR-Links

1D NMR Spectrum 4002

1D NMR Spectrum 4289

Massbank-Links

Massbank Spectrum MSBNK-Antwerp_Univ-AN124202

Massbank Spectrum MSBNK-Antwerp_Univ-AN124204

Massbank Spectrum MSBNK-Antwerp_Univ-AN124208

Massbank Spectrum MSBNK-Athens_Univ-AU405606

Massbank Spectrum MSBNK-Athens_Univ-AU405608

Massbank Spectrum MSBNK-BAFG-CSL2311108601

Massbank Spectrum MSBNK-BAFG-CSL2311108602

Massbank Spectrum MSBNK-BAFG-CSL2311108603

Massbank Spectrum MSBNK-BAFG-CSL2311108604

Massbank Spectrum MSBNK-BAFG-CSL2311108605

Massbank Spectrum MSBNK-CASMI_2016-SM882102

Massbank Spectrum MSBNK-Eawag-EA034302

Massbank Spectrum MSBNK-Eawag-EA034303

Massbank Spectrum MSBNK-Eawag-EA034304

Massbank Spectrum MSBNK-Eawag-EA034305

Massbank Spectrum MSBNK-Eawag-EA034306

Massbank Spectrum MSBNK-Eawag-EA034307

Massbank Spectrum MSBNK-Eawag-EA034308

Massbank Spectrum MSBNK-Eawag-EA034309

Massbank Spectrum MSBNK-Eawag-EA034310

Massbank Spectrum MSBNK-Eawag-EA034311

Massbank Spectrum MSBNK-Eawag-EA034312

Massbank Spectrum MSBNK-Eawag-EA034313

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000473

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008217

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP012060

Massbank Spectrum MSBNK-UFZ-UF420801

Massbank Spectrum MSBNK-UFZ-UF420802

Massbank Spectrum MSBNK-UFZ-UF420803

Massbank Spectrum MSBNK-UFZ-WANA042101AD6CPH

Massbank Spectrum MSBNK-UFZ-WANA042103B085PH

Massbank Spectrum MSBNK-UFZ-WANA042105070APH

Massbank Spectrum MSBNK-UFZ-WANA042111C9CFPH

Massbank Spectrum MSBNK-UFZ-WANA042113D9F1PH

Massbank Spectrum MSBNK-UFZ-WANA0421155BE0PH

Massbank Spectrum MSBNK-UFZ-WANA0421213166PH

Massbank Spectrum MSBNK-UFZ-WANA0421237762PH

Massbank Spectrum MSBNK-UFZ-WANA042125AF82PH

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Stenotrophomonas Maltophilia	NA	NA	Kaeslin et al. 2021
Prokaryota	Escherichia Coli	NA	NA	Dixon et al. 2022
Prokaryota	Bacillus Subtilis		NA	Gao et al. 2018
Prokaryota	Bacillus Velezensis	toxic effects on fungal mycelial growth	maize seed	Massawe et al. 2018
Prokaryota	Bacillus Muralis	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Novosphingobium Lindaniclasticum	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Bacillus Subtilis	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Bacillus Megaterium	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Bacillus Subtilis	antifungal activity against Alternaria solani	isolate from rhizosphere of potato in Shandong and Hebei Province in China	Zhang et al. 2020
Prokaryota	Paenibacillus Polymyxa	antifungal effects against Rhizopus stolonifer	isolated from an ancient tree Cryptomeria fortune and deposited in China General Microbiological Culture Collection Center (CGMCC No. 15733)	Wu et al. 2020
Prokaryota	Stenotrophomonas Maltophilia	antifungal activity against Colletotrichum nymphaeae	isolated from the healthy strawberry leaf in Kamyaran, Kurdistan province	Alijani et al. 2020
Prokaryota	Bacillus Subtilis	inhibited the mycelial growth of Lasiodiplodia theobromae L26	NA	Sudha et al. 2021
Eukaryota	Trichoderma Viride	n/a	not shown	Wheatley et al. 1997
Eukaryota	Trichoderma Viride	n/a	NA	Wheatley et al. 1997
Prokaryota	Chondromyces Crocatus	n/a	NA	Schulz et al. 2004
Prokaryota	Pseudomonas Chlororaphis	It has been shown to inhibit development of sclerotia of fungi.	NA	Schulz and Dickschat 2007
Prokaryota	Streptomyces Sp.	It has been shown to inhibit development of sclerotia of fungi.	NA	Schulz and Dickschat 2007
Prokaryota	Cyanobacteria Sp.	It has been shown to inhibit development of sclerotia of fungi.	NA	Schulz and Dickschat 2007
Prokaryota	Myxobacterium Sp.	It has been shown to inhibit development of sclerotia of fungi.	NA	Schulz and Dickschat 2007
Prokaryota	Pseudomonas Fluorescens	Inhibition of mycelium growth and spore germination	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	Inhibition of mycelium growth and spore germination	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	Inhibition of mycelium growth and spore germination	NA	Fernando et al. 2005
Prokaryota	Bacillus Sp.	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Stenotrophomonas Maltophilia	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Alcaligenes Faecalis	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Arthrobacter Nitroguajacolicus	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Lysobacter Gummosus	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Sporosarcina Ginsengisoli	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	NA	Zou et al. 2007
Prokaryota	Streptomyces Sp.	n/a	NA	Dickschat et al. 2005_2
Prokaryota	Nannocystis Exedens	n/a	NA	Dickschat et al. 2007
Eukaryota	Tuber Magnatum	n/a	Italian geographical areas (Umbria, Emilia Romagna, Border region area between Emilia Romagna and Marche)	Gioacchini et al. 2008
Eukaryota	Trichoderma Sp.		NA	Nemcovic et al. 2008
Eukaryota	Aspergillus Sp.		NA	Seifert and King 1982
Prokaryota	Salinispora Tropica	na	marine sediment	Groenhagen et al. 2016
Prokaryota	Pseudomonas Simiae	na	rhizosphere of a soybean field in the province of Rajasthan, India	Vaishnav et al. 2016
Prokaryota	Streptomyces Thermocarboxydus	NA	NA	Passari et al. 2019

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Stenotrophomonas Maltophilia	BHI	SESI-MS	no
Prokaryota	Escherichia Coli	LB	TD/GC-MS	no
Prokaryota	Bacillus Subtilis	Luria-Bertani (LB) agar	HS / SPME / GC-MS	no
Prokaryota	Bacillus Velezensis	Minimal salt medium	SPME, GC-MS	no
Prokaryota	Bacillus Muralis	NA media	SPME/GC-MS	no
Prokaryota	Novosphingobium Lindaniclasticum	NA media	SPME/GC-MS	no
Prokaryota	Bacillus Subtilis	NA media	SPME/GC-MS	no
Prokaryota	Bacillus Megaterium	NA media	SPME/GC-MS	no
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	yes
Prokaryota	Paenibacillus Polymyxa	LB agar and M49 (minimal) media	SPME/GC-MS	yes
Prokaryota	Stenotrophomonas Maltophilia	NA media	GC-MS	no
Prokaryota	Bacillus Subtilis	nutrient agar medium	SPME/GC-MS	no
Eukaryota	Trichoderma Viride	minimal agar	VOCS were analysed by Integrated Automated Thermal Desorbtion-GC-MS. The isolates were grown on a minimal agar medium with the carbon:nitrogen levels similar to that found in Scots pine wood. Covered cultures were incubated at 25Â°C for 48h.	no
Eukaryota	Trichoderma Viride	Malt extract/Low medium	GC/MS	no
Prokaryota	Chondromyces Crocatus	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Streptomyces Sp.	n/a	n/a	no
Prokaryota	Cyanobacteria Sp.	n/a	n/a	no
Prokaryota	Myxobacterium Sp.	n/a	n/a	no
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no
Prokaryota	Bacillus Sp.	n/a	n/a	no
Prokaryota	Stenotrophomonas Maltophilia	n/a	n/a	no
Prokaryota	Alcaligenes Faecalis	n/a	n/a	no
Prokaryota	Arthrobacter Nitroguajacolicus	n/a	n/a	no
Prokaryota	Lysobacter Gummosus	n/a	n/a	no
Prokaryota	Sporosarcina Ginsengisoli	n/a	n/a	no
Prokaryota	Nannocystis Exedens	n/a	n/a	no
Eukaryota	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Trichoderma Sp.			no
Eukaryota	Aspergillus Sp.			no
Prokaryota	Salinispora Tropica	seawater-based A1	GC/MS	no
Prokaryota	Pseudomonas Simiae	Nutrient broth; King's B agar	GC/MS	no
Prokaryota	Streptomyces Thermocarboxydus	actinomycetes isolation agar (AIA)	GC-MS	no

Nonadecane

Mass-Spectra

Compound Details

Synonymous names

NONADECANE

n-Nonadecane

629-92-5

Nonadekan

UNII-NMY21D3Y5T

NMY21D3Y5T

ISTD

NONADECANE, N-

EINECS 211-116-8

NSC 77136

NSC-77136

AI3-36122

DTXSID9047170

Nonadecane-d40 98 atom % D

CHEBI:32927

HSDB 8349

CH3-[CH2]17-CH3

MFCD00009012

n-Nonadecane 10000 microg/mL in Dichloromethane

Nonadecane, analytical standard

CH3-(CH2)17-CH3

Nonadecane; NSC 77136; n-Nonadecane

nonadecan

N-NONADECANE, 99%

Nonadecane,(S)

Nonadecane, 99%

bmse000764

QSPL 079

DTXCID7027170

NSC77136

LMFA11000578

STK032371

AKOS000487358

MCULE-7331201096

AS-56223

N0282

NS00013026

S0291

D91667

AN-329/40543671

Q150911

5DFF1F48-853A-4CE2-852C-81C871EF1DA6

Microorganism:

Yes

IUPAC name

nonadecane

SMILES

CCCCCCCCCCCCCCCCCCC

Inchi

InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3

Formula

C₁₉H₄₀

PubChem ID

12401

Molweight

268.5

LogP

9.9

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alkanes saturated hydrocarbons

CHEBI-ID

32927

Supernatural-ID

SN0212370

mVOC Specific Details

Boiling Point

Degree	Reference
330 °C peer reviewed

Volatilization

The Henry's Law constant for nonadecane is estimated as 68 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that nonadecane is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 1.6 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 6.5 days(SRC). However, adsorption to suspended solids and sediment is expected to attenuate volatilization(SRC). The estimated volatilization half-life from a model pond is greater than 2 years if adsorption is considered(4). Nonadecane is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 4.9X10-5 mm Hg(5).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 14, 2016: http://www2.epa.gov/tsca-screening-tools (4) US EPA; EXAMS II Computer Simulation (1987) (5) Yaws Cl; Handbook of Vapor Pressure. Volume 3 - C8 to C28 Compounds. Houston, TX: Gulf Publishing Co. (1994)

Solubility

In water, 3.7X10-5 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 17, 2016: http://www2.epa.gov/tsca-screening-tools
Literature: #Insoluble in water
Literature: Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 986
Literature: #Slightly soluble in ethanol; soluble in ethyl ether, acetone, carbon tetrachloride
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-424
Literature: #Soluble in alcohol and ether
Literature: Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 986

Soil Adsorption

The Koc of nonadecane is estimated as 3.2X10+5(SRC), using an estimated log Kow of 9.67(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that nonadecane is expected to be immobile in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 14, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
4.9X10-5 mm Hg at 25 deg C (extrapolated)	Yaws Cl; Handbook of Vapor Pressure. Volume 3 - C8 to C28 Compounds. Houston, TX: Gulf Publishing Co. (1994)

MS-Links

MS-MS Spectrum 168113

MS-MS Spectrum 102310

MS-MS Spectrum 168112

MS-MS Spectrum 168111

MS-MS Spectrum 102309

MS-MS Spectrum 102311

1D-NMR-Links

1D NMR Spectrum 4223

1D NMR Spectrum 3943

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006888

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP012169

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Fluorescens	Plant growth promotion and ISR	rhizosphere	Jishma et al. 2017
Prokaryota	Pseudomonas Monteilii	Plant growth promotion and ISR	rhizosphere	Jishma et al. 2017
Prokaryota	Pseudomonas Monteilii	Plant growth promotion	rhizosphere	Jishma et al. 2017
Prokaryota	Pseudomonas Putida	Plant growth promotion and ISR	rhizosphere	Jishma et al. 2017
Prokaryota	Pseudomonas Rhodesiae	Plant growth promotion	rhizosphere	Jishma et al. 2017
Prokaryota	Pseudomonas Taiwanensis	Antimicrobial	rhizosphere	Jishma et al. 2017
Prokaryota	Pseudomonas Fluorescens	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	n/a	NA	Fernando et al. 2005
Prokaryota	Bacillus Sp.	n/a	NA	Zou et al. 2007
Prokaryota	Stenotrophomonas Maltophilia	n/a	NA	Zou et al. 2007
Prokaryota	Alcaligenes Faecalis	n/a	NA	Zou et al. 2007
Prokaryota	Arthrobacter Nitroguajacolicus	n/a	NA	Zou et al. 2007
Prokaryota	Lysobacter Gummosus	n/a	NA	Zou et al. 2007
Prokaryota	Sporosarcina Ginsengisoli	n/a	NA	Zou et al. 2007
Prokaryota	Pseudomonas Simiae	na	rhizosphere of a soybean field in the province of Rajasthan, India	Vaishnav et al. 2016
Prokaryota	Pseudomonas Putida	na	black pepper root	Sheoran et al. 2015
Prokaryota	Enterobacter Sp.	NA	NA	Almeida et al. 2022
Eukaryota	Cyberlindnera Fabianii			Ma et al. 2023
Prokaryota	Lactobacillus Plantarum			Ma et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Fluorescens	NB	GS-MS	no
Prokaryota	Pseudomonas Monteilii	NB	GS-MS	no
Prokaryota	Pseudomonas Monteilii	MR-VP broth	GS-MS	no
Prokaryota	Pseudomonas Putida	NB	GS-MS	no
Prokaryota	Pseudomonas Rhodesiae	MR-VP broth	GS-MS	no
Prokaryota	Pseudomonas Taiwanensis	NB	GS-MS	no
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no
Prokaryota	Bacillus Sp.	n/a	n/a	no
Prokaryota	Stenotrophomonas Maltophilia	n/a	n/a	no
Prokaryota	Alcaligenes Faecalis	n/a	n/a	no
Prokaryota	Arthrobacter Nitroguajacolicus	n/a	n/a	no
Prokaryota	Lysobacter Gummosus	n/a	n/a	no
Prokaryota	Sporosarcina Ginsengisoli	n/a	n/a	no
Prokaryota	Pseudomonas Simiae	Nutrient broth; King's B agar	GC/MS	no
Prokaryota	Pseudomonas Putida	Luria Bertani Agar	Solvent extraction with hexane, GC/MS	no
Prokaryota	Enterobacter Sp.	LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)	SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)	no
Eukaryota	Cyberlindnera Fabianii	tuna cooking liquid	HS-SPME-GC/MS	no
Prokaryota	Lactobacillus Plantarum	tuna cooking liquid	HS-SPME-GC/MS	no

Pentadecane

Mass-Spectra

Compound Details

Synonymous names

Pentadecane

N-PENTADECANE

629-62-9

Pentadekan

Pentadecane, n-

HSDB 5729

EINECS 211-098-1

NSC 172781

UNII-16H6K2S8M2

BRN 1698194

DTXSID6027268

CHEBI:28897

16H6K2S8M2

MFCD00008990

NSC-172781

DTXCID107268

EC 211-098-1

CH3-[CH2]13-CH3

4-01-00-00529 (Beilstein Handbook Reference)

n-Pentadecane 100 microg/mL in Acetonitrile

Pentadecane, analytical standard

CH3-(CH2)13-CH3

Pentadecane; NSC 172781; n-Pentadecane

pentadecan

dipentylfumarate

Medicinal Plant

1-Penfadecane,(S)

PENTADECANE (N)

Pentadecane, >=99%

PENTADECANE [INCI]

ghl.PD_Mitscher_leg0.43

N-PENTADECANE [HSDB]

CH3(CH2)13CH3

CHEMBL1234557

UNII: 16H6K2S8M2

Pentadecane_Ramanathan &Gurudeeban

Pentadecane, >=98.0% (GC)

Tox21_300535

LMFA11000006

NSC172781

STL280516

AKOS015902386

MCULE-1292711626

NCGC00164185-01

NCGC00164185-02

NCGC00254392-01

CAS-629-62-9

LS-14458

NS00003105

P0606

C08388

D97801

Q150831

896D4B7E-BF33-4D54-82CE-7360D88E8DC8

Microorganism:

Yes

IUPAC name

pentadecane

SMILES

CCCCCCCCCCCCCCC

Inchi

InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3

Formula

C₁₅H₃₂

PubChem ID

12391

Molweight

212.41

LogP

7.7

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alkanes saturated hydrocarbons

CHEBI-ID

28897

Supernatural-ID

SN0446675

mVOC Specific Details

Boiling Point

Degree	Reference
270.6 °C peer reviewed

Volatilization

The Henry's Law constant for n-pentadecane is estimated as 34.4 atm-cu m/mole(SRC) derived from its vapor pressure, 0.00492 mm Hg(1), and water solubility, 4X10-5 mg/L(2). This Henry's Law constant indicates that n-pentadecane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5.8 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 30 months if adsorption is considered(4). n-Pentadecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Pentadecane is not expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Dhemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. Washington, DC: Taylor & Francis, (1994) (2) Yalkowsky SH et al; Handbook of Aqueous Solubility Data. 2nd ed., Boca Raton, FL: CRC Press, p. 1081 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)

Solubility

In water, 4.0X10-5 mg/L at 25 deg C
Literature: Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 806
Literature: #Very soluble in ethyl ether, ethanol
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-436

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-pentadecane can be estimated to be 29,200(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-pentadecane is expected to be immobile in soil. In a study conducted to mimic a spill of 1.27 L/sq-m, n-pentadecane (present in JP-4 jet fuel) was transported to a depth of 50 cm; at the end of the study (134 days), it was still detected(3).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 11, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Ross WD et al; Environmental Fate and Biological Consequences of Chemicals Related to Air Force Activities. NTIS AD-A121 288/5. Dayton,OH: Monsanto Research Corp. pp. 173 (1982)

Vapor Pressure

Pressure	Reference
4.92X10-3 mm Hg at 25 deg C	Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Dhemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. Washington, DC: Taylor & Francis (1994)

MS-Links

MS-MS Spectrum 143044

MS-MS Spectrum 81836

MS-MS Spectrum 143045

MS-MS Spectrum 81834

MS-MS Spectrum 143043

MS-MS Spectrum 81835

1D-NMR-Links

1D NMR Spectrum 3558 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 3693 - Varian 25.16 MHz 13C NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005848

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005935

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006882

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007689

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008222

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP012164

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Fluorescens	Plant growth promotion	rhizosphere	Jishma et al. 2017
Prokaryota	Pseudomonas Putida	Plant growth promotion and ISR	rhizosphere	Jishma et al. 2017
Prokaryota	Pseudomonas Taiwanensis	Plant growth promotion	rhizosphere	Jishma et al. 2017
Eukaryota	Candida Albicans		NA	Karami et al. 2017
Prokaryota	Escherichia Coli		NA	Karami et al. 2017
Prokaryota	Staphylococcus Aureus		NA	Karami et al. 2017
Prokaryota	Bacillus Velezensis		maize seed	Massawe et al. 2018
Prokaryota	Pseudomonas Aeruginosa		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Streptomyces Philanthi	antifungal activity against Aspergillus parasiticus TISTR 3276 and Aspergillus flavus PSRDC-4	NA	Boukaew and Prasertsan 2020
Prokaryota	Erwinia Amylovora	enhances Arabidopsis thaliana shoot and root growth	bacterial collection of the Lab	Parmagnani et al. 2023
Eukaryota	Fusarium Graminearum	n/a	NA	Busko et al. 2014
Prokaryota	Pseudomonas Fluorescens	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	n/a	NA	Fernando et al. 2005
Eukaryota	Trichoderma Harzianum	n/a	NA	Zhang et al. 2014
Prokaryota	Burkholderia Sacchari	n/a	NA	Blom et al. 2011
Prokaryota	Serratia Entomophila	n/a	NA	Blom et al. 2011
Prokaryota	Azospirillum Brasilense	promotion of performance of Chlorella sorokiniana Shih	culture collection DSMZ 1843	Amavizca et al. 2017
Prokaryota	Bacillus Pumilus	promotion of performance of Chlorella sorokiniana Shih	NA	Amavizca et al. 2017
Prokaryota	Escherichia Coli	promotion of performance of Chlorella sorokiniana Shih	NA	Amavizca et al. 2017
Prokaryota	Pseudomonas Brassicacearum	na	rhizosphere of bean plants, southern Italy	Giorgio et al. 2015
Prokaryota	Pseudomonas Putida	na	rhizosphere of bean plants, southern Italy	Giorgio et al. 2015
Prokaryota	Pseudomonas Simiae	na	rhizosphere of a soybean field in the province of Rajasthan, India	Vaishnav et al. 2016
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Wickerhamomyces Anomalus	NA	NA	Shi et al. 2022
Prokaryota	Lactiplantibacillus Plantarum			Chen et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Fluorescens	MR-VP broth	GS-MS	no
Prokaryota	Pseudomonas Putida	NB	GS-MS	no
Prokaryota	Pseudomonas Taiwanensis	MR-VP broth	GS-MS	no
Eukaryota	Candida Albicans	Mueller Hinton broth (MB), tryptic soy broth (TSB)	SPME, DVB/CAR/PDMS, GC-MS	no
Prokaryota	Escherichia Coli	Mueller Hinton broth (MB), tryptic soy broth (TSB)	SPME, DVB/CAR/PDMS, GC-MS	no
Prokaryota	Staphylococcus Aureus	Mueller Hinton broth (MB), tryptic soy broth (TSB)	SPME, DVB/CAR/PDMS, GC-MS	no
Prokaryota	Bacillus Velezensis	Minimal salt medium	SPME, GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TSB media	HS-SPME/GC-MS	no
Prokaryota	Streptomyces Philanthi	sterile wheat seeds	GC-MS	no
Prokaryota	Erwinia Amylovora		SBSE/GC-MS	no
Eukaryota	Fusarium Graminearum	yeast extract sucrose agar	SPME/GC-MS	no
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no
Eukaryota	Trichoderma Harzianum	Minimal media	SPME/GC-MS	no
Prokaryota	Burkholderia Sacchari	LB, MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Serratia Entomophila	n/a	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Azospirillum Brasilense	TSA	SPME-GC	no
Prokaryota	Bacillus Pumilus	TSA	SPME-GC	no
Prokaryota	Escherichia Coli	TSA	SPME-GC	no
Prokaryota	Pseudomonas Brassicacearum	King's B Agar	SPME-GC/MS	no
Prokaryota	Pseudomonas Putida	King's B Agar	SPME-GC/MS	no
Prokaryota	Pseudomonas Simiae	Nutrient broth; King's B agar	GC/MS	no
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no
Eukaryota	Wickerhamomyces Anomalus	medium consisted of glucose (20 g/l), peptone (5 g/l), agar (20 g/l) and amoxicillin (1 g/l)	SPME with GC-MS	no
Eukaryota	Wickerhamomyces Anomalus	solid-state fermentation starter culture Daqu	SPME coupled with GC-MS	no
Prokaryota	Lactiplantibacillus Plantarum	fermentation of ginkgo kernel juice	GC-IMS	no

4-octylbenzoic Acid

Compound Details

Synonymous names

4-Octylbenzoic acid

3575-31-3

4-n-Octylbenzoic acid

Benzoic acid, 4-octyl-

p-Octylbenzoic acid

Para-octylbenzoic acid

BENZOIC ACID, p-OCTYL-

PWH5I1J38K

NSC-173066

EINECS 222-692-5

4-n-OctylbenzoicAcid

p-n-Octyl benzoic acid

NSC 173066

BRN 1954607

4-Octylbenzoicacid

p-octyl benzoic acid

p-n-octylbenzoic acid

Maybridge1_001984

4-octylbenzoic acid (en)

UNII-PWH5I1J38K

4-Octylbenzoic acid, 99%

4-09-00-01962 (Beilstein Handbook Reference)

SCHEMBL503611

CHEMBL3273770

DTXSID4063088

HMS547C04

CCG-41619

MFCD00042649

NSC173066

AKOS004908305

AS-9143

CS-W010336

MCULE-8941391261

NS00029911

O0137

D91814

EN300-1588378

A874522

SR-01000631680-1

Z1695772825

4-Octylbenzoic acid, puriss., liquid crystal, >=99.0% (T)

Microorganism:

Yes

IUPAC name

4-octylbenzoic acid

SMILES

CCCCCCCCC1=CC=C(C=C1)C(=O)O

Inchi

InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12H,2-8H2,1H3,(H,16,17)

Formula

C₁₅H₂₂O₂

PubChem ID

19147

Molweight

234.33

LogP

6.1

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids carboxylic acids organic acids

Supernatural-ID

SN0477518

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Fluorescens	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	n/a	NA	Fernando et al. 2005

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no

2-methylpyrazine

Mass-Spectra

Compound Details

Synonymous names

2-METHYLPYRAZINE

109-08-0

Methylpyrazine

Pyrazine, methyl-

Pyrazine, 2-methyl-

2-METHYL PYRAZINE

2-Methyl-1,4-diazine

2-methyl-pyrazine

FEMA No. 3309

methyl-pyrazine

MFCD00006142

RVC6500U9C

DTXSID4047620

CHEBI:89015

NSC-30412

NSC-49138

pyrazine, 2-methyl

WLN: T6N DNJ B1

CCRIS 2927

EINECS 203-645-8

NSC 30412

UNII-RVC6500U9C

methyl pyrazine

AI3-36550

5-methylpyrazine

monomethylpyrazine

5-methyl pyrazine

NSC30412

2-Methyl-1,4-diazinen

2-Methylpyrazine, >=99%

CHEMBL479791

2-METHYLPYRAZINE [FCC]

2-METHYLPYRAZINE [FHFI]

DTXCID2027620

FEMA 3309

AMY23232

NSC49138

Tox21_303776

AKOS009156584

AC-3331

HY-W067358

MCULE-8697656728

2-Methylpyrazine, >=99%, FCC, FG

NCGC00188126-01

NCGC00357068-01

10-98-0

AS-13593

CAS-109-08-0

PD158410

DB-002464

CS-0059136

M0736

NS00020926

EN300-40909

D73175

Q-100051

Q27161158

F8889-9211

Z415628164

InChI=1/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H

2-Methylpyrazine, European Pharmacopoeia (EP) Reference Standard

2-Methylpyrazine, Pharmaceutical Secondary Standard; Certified Reference Material

Microorganism:

Yes

IUPAC name

2-methylpyrazine

SMILES

CC1=NC=CN=C1

Inchi

InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3

Formula

C₅H₆N₂

PubChem ID

7976

Molweight

94.11

LogP

0.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

heterocyclic compounds nitrogen compounds pyrazines aromatic compounds

CHEBI-ID

89015

Supernatural-ID

SN0040749

mVOC Specific Details

Boiling Point

Degree	Reference
135 median

MS-Links

MS-MS Spectrum 170011

MS-MS Spectrum 51895

MS-MS Spectrum 51894

MS-MS Spectrum 170010

MS-MS Spectrum 170012

MS-MS Spectrum 51896

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007767

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009040

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Escherichia Coli	NA	NA	Hewett et al. 2020
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Bean et al. 2012
Eukaryota	Aspergillus Fumigatus	NA	NA	Ahmed et al. 2018
Prokaryota	Escherichia Coli	NA	NA	Jünger et al. 2012
Prokaryota	Pseudomonas Putida	inhibitory activity against oomycete and fungal pathogens, antibacterial activity against R. pseudosolanacearum, dimethyl trisulphide nematicidal activity against R. similis, effect against Phytophthora rot on black pepper shoot cuttings	Black pepper root	Agisha et al. 2019
Prokaryota	Klebsiella Pneumoniae		clinical isolate,bacteremic patients	Rees et al. 2017
Prokaryota	Bacillus Subtilis	antibacterial activity against growth of Ralstonia solanacearum	Plant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New Delhi	Kashyap et al. 2022
Prokaryota	Pseudomonas Fluorescens	antibacterial activity against growth of Ralstonia solanacearum	Plant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New Delhi	Kashyap et al. 2022
Prokaryota	Bacillus Subtilis			Zhang et al. 2021
Prokaryota	Pseudomonas Sp.	antifungal activity against Thielaviopsis ethacetica mycelial growth	Brazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; Brazil	Freitas et al. 2022
Prokaryota	Staphylococcus Aureus		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Pseudomonas Aeruginosa		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Escherichia Coli		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Staphylococcus Epidermidis		strains were provided by Prof. O'Gara at NUI Galway	Fitzgerald et al. 2020
Prokaryota	Staphylococcus Aureus		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Staphylococcus Epidermidis		American Type Culture Collection	Jenkins and Bean 2020
Eukaryota	Goffeauzyma Gilvescens	inhibitory and promoting effects on the growth of different microorganisms	isolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Rhodotorula Mucilaginosa	inhibitory and promoting effects on the growth of different microorganisms	isolate from Dryas octopetala, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Vishniacozyma Victoriae	inhibitory and promoting effects on the growth of different microorganisms	isolate from Dryas octopetala, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Prokaryota	Pseudomonas Fluorescens	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	n/a	NA	Fernando et al. 2005
Prokaryota	Bacillus Sp.	n/a	NA	Zou et al. 2007
Prokaryota	Stenotrophomonas Maltophilia	n/a	NA	Zou et al. 2007
Prokaryota	Alcaligenes Faecalis	n/a	NA	Zou et al. 2007
Prokaryota	Arthrobacter Nitroguajacolicus	n/a	NA	Zou et al. 2007
Prokaryota	Lysobacter Gummosus	n/a	NA	Zou et al. 2007
Prokaryota	Sporosarcina Ginsengisoli	n/a	NA	Zou et al. 2007
Eukaryota	Pleurotus Cystidiosus	na	na	Usami et al. 2014
Prokaryota	Streptomyces Sp.	n/a	NA	Dickschat et al. 2005_2
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	NA	Dickschat et al. 2005_3
Prokaryota	Stenotrophomonas Maltophilia		clinic	Preti et al. 2009
Prokaryota	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Prokaryota	Klebsiella Pneumoniae		American Type Culture Collection	Robacker and Bartelt 1997
Eukaryota	Fusarium Sp.		NA	Dickschat 2017
Eukaryota	Aspergillus Sp.		NA	Dickschat 2017
Prokaryota	Pseudomonas Putida	na	black pepper root	Sheoran et al. 2015
Prokaryota	Pseudomonas Putida	positive influence of the plant root growth and protection against soil-borne pathogens	NA	Sheoran et al. 2015
Prokaryota	Staphylococcus Equorum	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Atrophaeus	NA	NA	Toral et al. 2021
Prokaryota	Peribacillus Sp.	NA	NA	Toral et al. 2021
Prokaryota	Pseudomonas Segetis	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Velezensis	NA	NA	Toral et al. 2021
Prokaryota	Psychrobacillus Vulpis	NA	NA	Toral et al. 2021
Prokaryota	Pseudomonas Putida	NA	NA	Patel et al. 2020
Prokaryota	Bacillus Subtilis	NA	NA	Lee et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	lysogeny broth	SPME/GCxGC-MS	no
Eukaryota	Aspergillus Fumigatus	AMM	TD/GC-MS	no
Prokaryota	Escherichia Coli	Columbia sheep blood	TD/GC-MS and MCC-IMS	no
Prokaryota	Pseudomonas Putida	Luria Bertani Agar	head space GC/MS	no
Prokaryota	Klebsiella Pneumoniae	BHI, LB, MHB, TSB	SPME / GCxGC-TOFMS	no
Prokaryota	Bacillus Subtilis	LB agar	GC-MS	no
Prokaryota	Pseudomonas Fluorescens	LB agar	GC-MS	no
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Sp.	LB media	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	TSB media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TSB media	HS-SPME/GC-MS	no
Prokaryota	Escherichia Coli	TSB media	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Epidermidis	TSB media	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	BHI media, LB media, MHB media, TSB media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Staphylococcus Epidermidis	BHI media, LB media, TSB media	HS-SPME/GC×GC-TOFMS	no
Eukaryota	Goffeauzyma Gilvescens	artificial nectar media	GC-MS	no
Eukaryota	Rhodotorula Mucilaginosa	artificial nectar media	GC-MS	no
Eukaryota	Vishniacozyma Victoriae	artificial nectar media	GC-MS	no
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no
Prokaryota	Bacillus Sp.	n/a	n/a	no
Prokaryota	Stenotrophomonas Maltophilia	n/a	n/a	no
Prokaryota	Alcaligenes Faecalis	n/a	n/a	no
Prokaryota	Arthrobacter Nitroguajacolicus	n/a	n/a	no
Prokaryota	Lysobacter Gummosus	n/a	n/a	no
Prokaryota	Sporosarcina Ginsengisoli	n/a	n/a	no
Eukaryota	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	no
Prokaryota	Streptomyces Sp.	n/a	n/a	no
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	n/a	no
Prokaryota	Stenotrophomonas Maltophilia	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Prokaryota	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Prokaryota	Klebsiella Pneumoniae	tryptic soy broth	SPME, GC-MS	yes
Eukaryota	Fusarium Sp.			no
Eukaryota	Aspergillus Sp.			no
Prokaryota	Pseudomonas Putida	Luria Bertani Agar	Headspace GC/MS	no
Prokaryota	Pseudomonas Putida	TSB	Propak Q adsorbent trap/GC-MS	no
Prokaryota	Staphylococcus Equorum	MOLP	HS-SPME-GC/MS	no
Prokaryota	Staphylococcus Equorum	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	MOLP	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Psychrobacillus Vulpis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Psychrobacillus Vulpis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Putida	Luria–Bertani agar (LBA)	GC-MS	no
Prokaryota	Bacillus Subtilis	Tryptone soy broth (TSB)	HPLC	no

Undec-1-ene

Mass-Spectra

Compound Details

Synonymous names

1-UNDECENE

821-95-4

Undec-1-ene

n-1-Undecene

1-Hendecene

Undecene

alpha-Undecene

alpha-Undecylene

alpha-Nonylethylene

Undecene-1

CCRIS 5720

HSDB 1090

.alpha.-Undecene

EINECS 212-483-7

NSC 73983

UNII-1446756A8F

NSC-73983

1446756A8F

DTXSID5061168

CHEBI:77444

MFCD00008956

Hendecene

68526-57-8

1-Undecene, 97%

N-NONYLETHYLENE

?1-UNDECENE

.ALPHA.-UNDECYLENE

1-UNDECENE [HSDB]

3,4-dichlorophenethylalcohol

.ALPHA.-NONYLETHYLENE

DTXCID0048268

NSC73983

EINECS 271-214-1

LMFA11000332

STL453737

AKOS009156849

MCULE-8437878932

LS-14020

DB-056580

NS00038169

U0025

U0052

D92764

EC 271-214-1

Q14745306

Microorganism:

Yes

IUPAC name

undec-1-ene

SMILES

CCCCCCCCCC=C

Inchi

InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3

Formula

C₁₁H₂₂

PubChem ID

13190

Molweight

154.29

LogP

6.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

unsaturated hydrocarbons alkenes

CHEBI-ID

77444

Supernatural-ID

SN0062300

mVOC Specific Details

Boiling Point

Degree	Reference
192.7 °C peer reviewed

Volatilization

The Henry's Law constant for 1-undecene is estimated as 1.48 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1-undecene is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 1 hr(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5 days(SRC). However, the volatilization half-life does not take into account the effects of adsorption. This is apparent from the results of two EXAMS model runs, one in which the effect of adsorption was considered, yielding an estimated half-life of 21 days in a model pond 2 m deep, and one in which the effect of adsorption was ignored, yielding an estimated half-life of 42 hrs in a model pond 2 m deep(3). 1-Undecene's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). 1-Undecene is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.493 mm Hg(4).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) USEPA; EXAMS II Computer Simulation (1987) (4) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng NY, NY: Hemisphere Pub Corp 5 Vol (1989)

Solubility

Sol in ether, chloroform, ligroin; insol in water
Literature: Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 79th ed. Boca Raton, FL: CRC Press Inc., 1998-1999., p. 3-327

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc for 1-undecene can be estimated to be about 3180(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1-undecene is expected to have slight mobility in soil.
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.493 mm Hg @ 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 170049

MS-MS Spectrum 103895

MS-MS Spectrum 103894

MS-MS Spectrum 103893

MS-MS Spectrum 170051

MS-MS Spectrum 170050

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP012231

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Ahmed et al. 2023
Prokaryota	Acinetobacter Baumannii	NA	NA	Gao et al. 2016
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Fitzgerald et al. 2021
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Zechman et al. 1986
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Neerincx et al. 2016
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Boots et al. 2014
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Lawal et al. 2018a
Prokaryota	Pseudomonas Aeruginosa	NA	NA	NA
Prokaryota	Pseudomonas Putida	NA	NA	NA
Prokaryota	Pseudomonas Fluorescens	NA	NA	NA
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Filipiak et al. 2012
Prokaryota	Shewanella Putrefaciens	NA	NA	NA
Prokaryota	Stenotrophomonas Maltophilia	NA	NA	NA
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Jünger et al. 2012
Prokaryota	Pseudomonas Aeruginosa		NA	Lawal et al. 2018
Eukaryota	Pythium Oligandrum	N/A	Pythium oligandrum GAQ1 strain was isolated from soil from a field where infected ginger was growing in Laiwu district, Jinan City, Shandong Province, China. China General Microbiological Culture Collection Center (CGMCC) deposit number No. 17470.	Sheikh et al. 2023
Prokaryota	Pseudomonas Aeruginosa		NA	Timm et al. 2018
Prokaryota	Pseudomonas Fluorescens	antibacterial activity against growth of Ralstonia solanacearum	Plant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New Delhi	Kashyap et al. 2022
Prokaryota	Pseudomonas Sp.	antifungal activity against Thielaviopsis ethacetica mycelial growth	Brazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; Brazil	Freitas et al. 2022
Prokaryota	Pseudomonas Aeruginosa	stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentration	avocado trees (Persea americana) rhizosphere	Gamboa-Becerra et al. 2022
Prokaryota	Bacillus Sp.	stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentration	avocado trees (Persea americana) rhizosphere	Gamboa-Becerra et al. 2022
Prokaryota	Aneurinibacillus Aneurinilyticus	stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentration	avocado trees (Persea americana) rhizosphere	Gamboa-Becerra et al. 2022
Prokaryota	Pseudomonas Palleroniana		avocado trees (Persea americana) rhizosphere	Gamboa-Becerra et al. 2022
Prokaryota	Arthrobacter Nicotinovorans	stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentration	avocado trees (Persea americana) rhizosphere	Gamboa-Becerra et al. 2022
Prokaryota	Pantoea Vagans	stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentration	avocado trees (Persea americana) rhizosphere	Gamboa-Becerra et al. 2022
Prokaryota	Pseudomonas Azotoformans	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Pseudomonas Aeruginosa		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Bacillus Amyloliquefaciens	n/a	NA	Lee et al. 2012
Prokaryota	Bacillus Subtilis	n/a	NA	Lee et al. 2012
Prokaryota	Paenibacillus Polymyxa	n/a	NA	Lee et al. 2012
Prokaryota	Pseudomonas Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Shewanella Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Pseudomonas Fluorescens	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	n/a	NA	Fernando et al. 2005
Eukaryota	Tuber Mesentericum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Prokaryota	Burkholderia Andropogonis	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Anthina	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Caledonica	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Caribensis	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Caryophylli	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Cepacia	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Fungorum	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Gladioli	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Glathei	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Glumae	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Graminis	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Lata	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Phenazinium	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Phenoliruptrix	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Phytofirmans	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Pyrrocinia	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Sacchari	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Terricola	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Thailandensis	n/a	NA	Blom et al. 2011
Prokaryota	Cellulomonas Uda	n/a	NA	Blom et al. 2011
Prokaryota	Chromobacterium Violaceum	n/a	NA	Blom et al. 2011
Prokaryota	Escherichia Coli	n/a	NA	Blom et al. 2011
Prokaryota	Limnobacter Thiooxidans	n/a	NA	Blom et al. 2011
Prokaryota	Pseudomonas Aeruginosa	n/a	NA	Blom et al. 2011
Prokaryota	Pseudomonas Fluorescens	n/a	NA	Blom et al. 2011
Prokaryota	Pseudomonas Putida	n/a	NA	Blom et al. 2011
Prokaryota	Serratia Plymuthica	n/a	NA	Blom et al. 2011
Prokaryota	Klebsiella Pneumoniae	n/a	NA	Elgaali et al. 2002
Prokaryota	Shewanella Putrefaciens		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Citrobacter Freundii		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Enterobacter Aerogenes		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Enterobacter Cloacae		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Escherichia Coli		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Shigella Sonnei		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Acinetobacter Johnsonii		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Pseudomonas Fluorescens		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Lactobacillus Lactis		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Streptococcus Thermophilus		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Pseudomonas Fluorescens		NA	Cheng et al. 2016
Prokaryota	Pseudomonas Putida	na	na	Schöller et al. 1997
Prokaryota	Pseudomonas Fluorescens	na	soil, water, plants	Schöller et al. 1997
Prokaryota	Pseudomonas Aeruginosa	na	soil, water, skin flora	Schöller et al. 1997
Prokaryota	Pseudomonas Tolaasii	na	na	Lo Cantore et al. 2015
Prokaryota	Pseudomonas Brassicacearum	lyses red blood cells	rhizosphere of bean plants, southern Italy	Giorgio et al. 2015
Prokaryota	Pseudomonas Putida	lyses red blood cells	rhizosphere of bean plants, southern Italy	Giorgio et al. 2015
Prokaryota	Pseudomonas Vranovensis	inhibits the mycelial growth of P. infestans and changes its sporulation behavior	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Veronii	inhibits the mycelial growth of P. infestans and changes its sporulation behavior	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Chlororaphis	inhibits the mycelial growth of P. infestans and changes its sporulation behavior	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Fluorescens	inhibits the mycelial growth of P. infestans and changes its sporulation behavior	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Frederiksbergensis	inhibits the mycelial growth of P. infestans and changes its sporulation behavior	phyllosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Aeruginosa	na	na	Briard et al. 2016
Prokaryota	Pseudomonas Chlororaphis	inhibits nematode development	Rhizosphere of maize, Kiev region, Ukraine	Popova et al. 2014
Prokaryota	Pseudomonas Putida	na	black pepper root	Sheoran et al. 2015
Prokaryota	Pseudomonas Putida	positive influence of the plant root growth and protection against soil-borne pathogens	NA	Sheoran et al. 2015
Prokaryota	Pseudomonas Aeruginosa	can be used as biomarker for detection of this bacteria	NA	Yusuf et al. 2015
Prokaryota	Burkholderia Cepacia		Rhizosphere	Blom et al. 2011
Prokaryota	Pseudomonas Trivialis	n/a	NA	Kai et al. 2007
Prokaryota	Pseudomonas Fluorescens	n/a	NA	Kai et al. 2007
Prokaryota	Pseudomonas Fragi	n/a	NA	Ercolini et al. 2009
Prokaryota	Pseudomonas Aeruginosa		clinic	Preti et al. 2009
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Aeruginosa	NB	TD/GC-MS	no
Prokaryota	Acinetobacter Baumannii	BacT/ALERT SA	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TSB	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	BHI	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	LB	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TSB	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	Brain Heart Infusion	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	Mueller–Hinton	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	ASM	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	trypticase soy agar	TD/GC-MS	no
Prokaryota	Pseudomonas Putida	trypticase soy agar	TD/GC-MS	no
Prokaryota	Pseudomonas Fluorescens	trypticase soy agar	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	tryptic soy broth	TD/GC-MS	no
Prokaryota	Shewanella Putrefaciens	trypticase soy agar	TD/GC-MS	no
Prokaryota	Stenotrophomonas Maltophilia	trypticase soy agar	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	Columbia sheep blood	TD/GC-MS and MCC-IMS	no
Prokaryota	Pseudomonas Aeruginosa	Levine EMB agar (LEA) (Fluka Analytical, UK)	GC-MS	no
Eukaryota	Pythium Oligandrum	V8 juice agar	SPME/GC-MS/MS	no
Prokaryota	Pseudomonas Aeruginosa	MOPS glucose	SPME, GC-MS	yes
Prokaryota	Pseudomonas Fluorescens	LB agar	GC-MS	no
Prokaryota	Pseudomonas Sp.	LB media, DYGS media, ANGLE media	HS-SPME/GC-MS	yes
Prokaryota	Pseudomonas Aeruginosa	LB media	SPME/GC-MS	no
Prokaryota	Bacillus Sp.	LB media	SPME/GC-MS	no
Prokaryota	Aneurinibacillus Aneurinilyticus	LB media	SPME/GC-MS	no
Prokaryota	Pseudomonas Palleroniana	LB media	SPME/GC-MS	no
Prokaryota	Arthrobacter Nicotinovorans	LB media	SPME/GC-MS	no
Prokaryota	Pantoea Vagans	LB media	SPME/GC-MS	no
Prokaryota	Pseudomonas Azotoformans	TSB media, MR-VP (Methyl Red-Vogos Proskeur) media, M+S (Murashige and Skoog) media	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TSB media	HS-SPME/GC-MS	no
Prokaryota	Bacillus Amyloliquefaciens	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Bacillus Subtilis	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Paenibacillus Polymyxa	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Pseudomonas Sp.	n/a	n/a	no
Prokaryota	Shewanella Sp.	n/a	n/a	no
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no
Eukaryota	Tuber Mesentericum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Prokaryota	Burkholderia Andropogonis	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Anthina	LB and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Caledonica	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Caribensis	Angle and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Caryophylli	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Cepacia	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Fungorum	LB and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Gladioli	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Glathei	LB and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Glumae	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Graminis	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Lata	LB and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Lata	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Phenazinium	LB and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Phenoliruptrix	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Phytofirmans	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Pyrrocinia	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Sacchari	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Terricola	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Thailandensis	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Cellulomonas Uda	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Chromobacterium Violaceum	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Escherichia Coli	LB and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Limnobacter Thiooxidans	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Pseudomonas Aeruginosa	LB, MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Pseudomonas Fluorescens	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Pseudomonas Putida	LB, MS and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Serratia Plymuthica	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Klebsiella Pneumoniae	TS broth	HS-SPME/GC-MS	no
Prokaryota	Shewanella Putrefaciens	TS broth	GC-MS Super Q	no
Prokaryota	Citrobacter Freundii	TS broth	GC-MS SPME	yes
Prokaryota	Enterobacter Aerogenes	TS broth	GC-MS SPME	yes
Prokaryota	Enterobacter Cloacae	TS broth	GC-MS SPME	yes
Prokaryota	Escherichia Coli	TS broth	GC-MS SPME	yes
Prokaryota	Shigella Sonnei	TS broth	GC-MS SPME	yes
Prokaryota	Acinetobacter Johnsonii	TS broth	GC-MS SPME	yes
Prokaryota	Pseudomonas Fluorescens	TS broth	GC-MS SPME	yes
Prokaryota	Shewanella Putrefaciens	TS broth	GC-MS SPME	yes
Prokaryota	Lactobacillus Lactis	TS broth	GC-MS SPME	yes
Prokaryota	Streptococcus Thermophilus	TS broth	GC-MS SPME	yes
Prokaryota	Pseudomonas Fluorescens	Kings B + rif,+kann; PDA	GC-Q-TOF-MS	no
Prokaryota	Pseudomonas Putida	AB medium + 1% citrate or 0,02% citrate or 1% glucose +1% casaminoacid	GC-FID,GC/MS	no
Prokaryota	Pseudomonas Fluorescens	AB medium + 1% citrate	GC-FID,GC/MS	no
Prokaryota	Pseudomonas Aeruginosa	AB medium + 1% citrate	GC-FID,GC/MS	no
Prokaryota	Pseudomonas Tolaasii	KB	SPME-GC	no
Prokaryota	Pseudomonas Brassicacearum	King's B Agar	SPME-GC/MS	no
Prokaryota	Pseudomonas Putida	King's B Agar	SPME-GC/MS	no
Prokaryota	Pseudomonas Vranovensis	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Veronii	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Chlororaphis	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Fluorescens	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Frederiksbergensis	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Aeruginosa	minimal medium/ Brian medium	SPME-GC/MS	no
Prokaryota	Pseudomonas Chlororaphis	LB medium	SPME-GC/MS	no
Prokaryota	Pseudomonas Putida	Luria Bertani Agar	Headspace GC/MS	no
Prokaryota	Pseudomonas Putida	TSB	Propak Q adsorbent trap/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	blood agar base (TSBA)	SPME/GC-MS	no
Prokaryota	Burkholderia Cepacia	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	yes
Prokaryota	Pseudomonas Trivialis	n/a	n/a	no
Prokaryota	Pseudomonas Fragi	n/a	n/a	no
Prokaryota	Pseudomonas Aeruginosa	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no

Decane

Mass-Spectra

Compound Details

Synonymous names

DECANE

124-18-5

n-Decane

Nonane, methyl-

NK85062OIY

73138-29-1

DTXSID6024913

CHEBI:41808

NSC-8781

MFCD00008954

Decyl hydride

Decane, analytical standard

DTXCID704913

CAS-124-18-5

D10

HSDB 63

CCRIS 653

NSC 8781

EINECS 204-686-4

UN2247

BRN 1696981

decan

Decane; Cactus Normal Paraffin N 10; NSC 8781; n-Decane

UNII-NK85062OIY

normal-decane

AI3-24107

Decane, n-

Decane, 99%

DECANE [HSDB]

DECANE [INCI]

Decane, >=95%

SYNTSOL LP 10

EC 204-686-4

4-01-00-00464 (Beilstein Handbook Reference)

Decane, anhydrous, >=99%

CHEMBL134537

QSPL 111

WLN: 10H

n-C10H22

NSC8781

Decane, ReagentPlus(R), >=99%

CACTUS NORMAL PARAFFIN N 10

Tox21_201881

Tox21_300336

LMFA11000568

STL280316

Decane, purum, >=95.0% (GC)

Decane, purum, >=98.0% (GC)

AKOS005145676

MCULE-6071426098

n-Decane 1000 microg/mL in Methanol

UN 2247

s11595

Decane, SAJ special grade, >=99.0%

NCGC00247996-01

NCGC00247996-02

NCGC00254283-01

NCGC00259430-01

63335-87-5

LS-13903

n-Decane [UN2247] [Flammable liquid]

DB-089700

DB-307803

D0011

NS00010712

S0282

S0554

EN300-19466

Q150717

J-005051

J-520211

F1908-0171

DBF497D1-4529-4457-841E-9D33CDF22B1C

InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H

116372-01-1

Microorganism:

Yes

IUPAC name

decane

SMILES

CCCCCCCCCC

Inchi

InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3

Formula

C₁₀H₂₂

PubChem ID

15600

Molweight

142.28

LogP

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

saturated hydrocarbons alkanes

CHEBI-ID

41808

Supernatural-ID

SN0066711

mVOC Specific Details

Boiling Point

Degree	Reference
174.1 °C peer reviewed

Volatilization

The Henry's Law constant for n-decane is estimated as 5.15 atm-cu m/mole(SRC) derived from its vapor pressure, 1.43 mm Hg(1), and water solubility, 0.052 mg/L(2). This Henry's Law constant indicates that n-decane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 3.5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 4.7 days(SRC). n-Decane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Decane is expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC). Biodegradation studies in soil have observed volatilization to be a more important removal process than biodegradation for n-decane(4,5).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals. Design Inst Phys Prop Data, Amer Inst Chem Eng. New York, NY: Hemisphere Pub. Corp. (1989) (2) Yalkowsky SH et al; Handbook of Aqueous Solubility Data. 2nd ed., Boca Raton, FL: CRC Press, p. 745 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Stronguilo ML et al; Chemosphere 29: 272-81 (1994) (5) Dean-Ross D; Bull Environ Contam Toxicol 51: 596-9 (1993)
Literature: #First-order evaporation constants of n-decane in 3-mm layer No 2 fuel oil, darkened room, wind speed 21 km/hr: at 5 deg C, 1.19X10-3/min; at 10 deg C, 1.87X10-3/min; at 20 deg C, 3.44X10-3/min; at 30 deg C, 6.98X10-3/min
Literature: Verschueren, K. Handbook of Environmental Data on Organic Chemicals. Volumes 1-2. 4th ed. John Wiley & Sons. New York, NY. 2001, p. 655

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-decane can be estimated to be 1500(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-decane is expected to have low mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 9, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
1.43 mm Hg at 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 98551

MS-MS Spectrum 163500

MS-MS Spectrum 98552

MS-MS Spectrum 98550

MS-MS Spectrum 163502

MS-MS Spectrum 163501

1D-NMR-Links

1D NMR Spectrum 2207 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 2901 - Varian 25.16 MHz 13C NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005205

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006876

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007312

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP012155

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Escherichia Coli	NA	NA	Fitzgerald et al. 2021
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Bean et al. 2016
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Fitzgerald et al. 2021
Prokaryota	Staphylococcus Aureus	NA	NA	Fitzgerald et al. 2021
Prokaryota	Bacillus Toyonensis	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Pseudomonas Azotoformans	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Streptomyces Salmonis	control of postharvest anthracnose disease of chili caused by Colletotrichum gloeosporioides PSU-03	Phitsanulok Seed Research and Development Center, Department of Agriculture, Ministry of Agriculture and Cooperatives, Thailan	Boukaew et al. 2021
Prokaryota	Pseudomonas Aeruginosa		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Staphylococcus Epidermidis		strains were provided by Prof. O'Gara at NUI Galway	Fitzgerald et al. 2020
Prokaryota	Staphylococcus Aureus		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Staphylococcus Epidermidis		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Pseudomonas Fluorescens	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	n/a	NA	Fernando et al. 2005
Prokaryota	Carnobacterium Divergens	n/a	NA	Ercolini et al. 2009
Eukaryota	Tuber Borchii	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Brumale	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Cladosporium Cladosporioides		NA	Hedlund et al. 1995
Eukaryota	Cladosporium Herbarum		NA	Hedlund et al. 1995
Eukaryota	Penicillium Spinulosum		NA	Hedlund et al. 1995
Prokaryota	Bacillus Subtilis	triggers induced systemic resistance (ISR) in Arabidopsis	na	Ryu et al. 2004
Prokaryota	Bacillus Amyloliquefaciens	triggers induced systemic resistance (ISR) in Arabidopsis	na	Ryu et al. 2004
Eukaryota	Tuber Excavatum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Prokaryota	Serratia Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Enterobacter Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Pantoea Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Pseudomonas Sp.	NA	NA	Etminani et al. 2022
Eukaryota	Meyerozyma Guilliermondii			Xiong et al. 2023
Eukaryota	Saccharomyces Cerevisiae			Qin et al. 2024

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Escherichia Coli	TSB	SPME/GC-MS	no
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Prokaryota	Escherichia Coli	BHI	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	LB-Lennox	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	LB	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	BHI	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TSB	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	BHI	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	LB	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	TSB	SPME/GC-MS	no
Prokaryota	Bacillus Toyonensis	M+S (Murashige and Skoog) media	SPME/GC-MS	no
Prokaryota	Pseudomonas Azotoformans	MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Prokaryota	Streptomyces Salmonis	GYM agar	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TSB media	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Epidermidis	TSB media	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	BHI media, LB media, MHB media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Staphylococcus Epidermidis	BHI media, LB media, MHB media, TSB media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no
Prokaryota	Carnobacterium Divergens	n/a	n/a	no
Eukaryota	Tuber Borchii	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Brumale	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Cladosporium Cladosporioides		GC-MS	no
Eukaryota	Cladosporium Herbarum		GC-MS	no
Eukaryota	Penicillium Spinulosum		GC-MS	no
Prokaryota	Bacillus Subtilis	Murashige and Skoog medium	capillary GC;GC/MS	yes
Prokaryota	Bacillus Amyloliquefaciens	Murashige and Skoog medium	capillary GC;GC/MS	yes
Eukaryota	Tuber Excavatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Prokaryota	Serratia Sp.	nutrient agar (NA)	GC–MS	no
Prokaryota	Enterobacter Sp.	nutrient agar (NA)	GC–MS	no
Prokaryota	Pantoea Sp.	nutrient agar (NA)	GC–MS	no
Prokaryota	Pseudomonas Sp.	nutrient agar (NA)	GC–MS	no
Eukaryota	Meyerozyma Guilliermondii	YEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextrose	GC-MS and GC-IMS	no
Eukaryota	Saccharomyces Cerevisiae	fermentation of mulberry wine	HS-SPME-GC-MS	no

Undecane

Mass-Spectra

Compound Details

Synonymous names

Undecane

N-UNDECANE

1120-21-4

Hendecane

n-Hendecane

CCRIS 3796

Hendekan

Undekan

HSDB 5791

UNII-JV0QT00NUE

JV0QT00NUE

EINECS 214-300-6

NSC 66159

BRN 1697099

DTXSID9021689

CHEBI:46342

AI3-21126

UNDECANE, N-

NSC-66159

DTXCID301689

EC 214-300-6

4-01-00-00487 (Beilstein Handbook Reference)

Decane, methyl-

MFCD00008959

61193-21-3

Undecane, >=99%

Undecane, analytical standard

CH3-(CH2)9-CH3

CH3-[CH2]9-CH3

UND

HALPACLEAN

UN2330

undecan

Undecane, 99%

NIKKO ELACE

UNDECANE [INCI]

Undecane [UN2330] [Flammable liquid]

N-UNDECANE [HSDB]

UNII: JV0QT00NUE

CHEMBL132474

QSPL 058

n-C11H24

HY-N8593

NSC66159

Tox21_300076

LMFA11000591

AKOS005145675

MCULE-7319807036

UN 2330

NCGC00247896-01

NCGC00254001-01

LS-14030

CAS-1120-21-4

DB-041031

CS-0148678

NS00004614

U0002

Q150731

J-002689

17398EC4-D16F-42F6-8A27-60F8EC075469

InChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H

Microorganism:

Yes

IUPAC name

undecane

SMILES

CCCCCCCCCCC

Inchi

InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3

Formula

C₁₁H₂₄

PubChem ID

14257

Molweight

156.31

LogP

5.6

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

saturated hydrocarbons alkanes

CHEBI-ID

46342

Supernatural-ID

SN0333997

mVOC Specific Details

Boiling Point

Degree	Reference
195.9 °C peer reviewed

Volatilization

The Henry's Law constant for n-undecane is estimated as 6.1 atm-cu m/mole(SRC) derived from its vapor pressure, 0.412 mm Hg(1), and water solubility, 0.014 mg/L(2). This Henry's Law constant indicates that n-undecane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 3.6 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is about 1 month if adsorption is considered(4). n-Undecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Undecane is not expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1999) (2) Shaw DG; Hydrocarbons with Water and Seawater. Part II: Hydrocarbons C8 to C36. International Union of Pure and Applied Chemistry. Solubility Data Series. Vol 38 p. 326 (1989) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington,DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) USEPA; EXAMS II Computer Simulation (1987)

Solubility

In water, 0.014 mg/L at 25 deg (critical evaluation of all available data)
Literature: Shaw DG; Hydrocarbons with Water and Seawater. Part II: Hydrocarbons C8 to C36. International Union of Pure and Applied Chemistry. Solubility Data Series. Vol 38 p. 326 (1989)
Literature: #In water, 0.0044 mg/L at 25 deg C
Literature: Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 806
Literature: #Miscible with ethyl alcohol, ether
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-544

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-undecane can be estimated to be 2,600(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-undecane is expected to have slight mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 16, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 23 (1983)

Vapor Pressure

Pressure	Reference
0.412 mm Hg at 25 deg C	Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1999)

MS-Links

MS-MS Spectrum 134103

MS-MS Spectrum 134104

MS-MS Spectrum 134105

1D-NMR-Links

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005760

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006877

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007685

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008903

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP012159

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Klebsiella Pneumoniae	NA	NA	Zechman et al. 1986
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Zechman et al. 1986
Eukaryota	Pythium Oligandrum	N/A	Pythium oligandrum GAQ1 strain was isolated from soil from a field where infected ginger was growing in Laiwu district, Jinan City, Shandong Province, China. China General Microbiological Culture Collection Center (CGMCC) deposit number No. 17470.	Sheikh et al. 2023
Prokaryota	Pseudomonas Fluorescens	Plant growth promotion and ISR	rhizosphere	Jishma et al. 2017
Prokaryota	Pseudomonas Monteilii	Plant growth promotion	rhizosphere	Jishma et al. 2017
Prokaryota	Pseudomonas Rhodesiae	Plant growth promotion and ISR	rhizosphere	Jishma et al. 2017
Prokaryota	Pseudomonas Taiwanensis	Plant growth promotion and ISR	rhizosphere	Jishma et al. 2017
Prokaryota	Pseudomonas Protegens		NA	Mannaa et al. 2018
Prokaryota	Pseudomonas Azotoformans	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Staphylococcus Epidermidis		American Type Culture Collection	Jenkins and Bean 2020
Eukaryota	Trichoderma Viride		NA	Hung et al. 2013
Prokaryota	Bacillus Amyloliquefaciens	n/a	NA	Lee et al. 2012
Prokaryota	Bacillus Subtilis	n/a	NA	Lee et al. 2012
Prokaryota	Paenibacillus Polymyxa	n/a	NA	Lee et al. 2012
Eukaryota	Fusarium Graminearum	n/a	NA	Busko et al. 2014
Prokaryota	Pseudomonas Fluorescens	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	n/a	NA	Fernando et al. 2005
Prokaryota	Serratia Sp.	n/a	NA	Bruce et al. 2004
Eukaryota	Saccharomyces Cerevisiae	n/a	NA	Bruce et al. 2004
Prokaryota	Pseudomonas Putida	n/a	NA	Blom et al. 2011
Prokaryota	Bacillus Pumilus	promotion of performance of Chlorella sorokiniana Shih	NA	Amavizca et al. 2017
Prokaryota	Bacillus Subtilis	triggers induced systemic resistance (ISR) in Arabidopsis	na	Ryu et al. 2004
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Klebsiella Pneumoniae	TSB	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TSB	TD/GC-MS	no
Eukaryota	Pythium Oligandrum	V8 juice agar	SPME/GC-MS/MS	no
Prokaryota	Pseudomonas Fluorescens	NB	GS-MS	no
Prokaryota	Pseudomonas Monteilii	MR-VP broth	GS-MS	no
Prokaryota	Pseudomonas Rhodesiae	NB	GS-MS	no
Prokaryota	Pseudomonas Taiwanensis	NB	GS-MS	no
Prokaryota	Pseudomonas Protegens	tryptic soy broth (TSB)	gastight syringe, GC-MS	no
Prokaryota	Pseudomonas Azotoformans	M+S (Murashige and Skoog) media	SPME/GC-MS	no
Prokaryota	Staphylococcus Epidermidis	BHI media, LB media	HS-SPME/GC×GC-TOFMS	no
Eukaryota	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	yes
Prokaryota	Bacillus Amyloliquefaciens	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Bacillus Subtilis	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Paenibacillus Polymyxa	Tryptic soy agar	SPME coupled with GC-MS	no
Eukaryota	Fusarium Graminearum	yeast extract sucrose agar	SPME/GC-MS	no
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no
Prokaryota	Serratia Sp.	n/a	n/a	no
Eukaryota	Saccharomyces Cerevisiae	n/a	n/a	no
Prokaryota	Pseudomonas Putida	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Bacillus Pumilus	TSA	SPME-GC	no
Prokaryota	Bacillus Subtilis	Murashige and Skoog medium	capillary GC;GC/MS	yes
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no

Hexadecane

Mass-Spectra

Compound Details

Synonymous names

HEXADECANE

n-Hexadecane

544-76-3

Cetane

n-Cetane

Hexadekan

Cetan

Zetan

CCRIS 5833

HSDB 6854

F8Z00SHP6Q

NSC 7334

EINECS 208-878-9

BRN 1736592

AI3-06522

UNII-F8Z00SHP6Q

MFCD00008998

DTXSID0027195

CHEBI:45296

HEXADECANE, N-

NSC-7334

PARAFOL 16-97

DTXCID607195

Hexadecane-1-D 98 atom % d

EC 208-878-9

4-01-00-00537 (Beilstein Handbook Reference)

hexadecan

Pentadecane, methyl-

Hexadecane, analytical standard

CH3-(CH2)14-CH3

CH3-[CH2]14-CH3

CNS

Hexadecane; Cetane; NSC 7334; S 6 (alkane); n-Cetane; n-Hexadecane

Hexadecane solution

n-Hexadecane 10 microg/mL in Acetone

Hexadecane, >=99%

HEXADECANE [HSDB]

HEXADECANE [INCI]

Hexadecane, p.a., 99%

UNII: F8Z00SHP6Q

Hexadecane_RamanathanGurudeeban

CHEMBL134994

QSPL 025

QSPL 078

QSPL 116

Hexadecane, anhydrous, >=99%

NSC7334

Hexadecane, ReagentPlus(R), 99%

Tox21_300485

LMFA11000577

STL453674

AKOS025212855

Hexadecane, purum, >=98.0% (GC)

NCGC00164132-01

NCGC00164132-02

NCGC00254306-01

AS-56424

CAS-544-76-3

SY010655

DB-052582

Hexadecane, Vetec(TM) reagent grade, 98%

CS-0152222

H0066

NS00009955

S0288

D97389

A830206

Q150843

5166841B-BF92-4A7D-8CEF-0B01B374ED0E

InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H

Microorganism:

Yes

IUPAC name

hexadecane

SMILES

CCCCCCCCCCCCCCCC

Inchi

InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3

Formula

C₁₆H₃₄

PubChem ID

11006

Molweight

226.44

LogP

8.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

saturated hydrocarbons alkanes

CHEBI-ID

45296

Supernatural-ID

SN0061743

mVOC Specific Details

Boiling Point

Degree	Reference
286.9 °C peer reviewed

Volatilization

The Henry's Law constant for hexadecane is estimated as 21 atm-cu m/mole(SRC) derived from its vapor pressure, 0.00149 mm Hg(1), and water solubility, 2.1X10-5 mg/L(2). This Henry's Law constant indicates that hexadecane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 6 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is approximately 24 months if adsorption is considered(4). n-Hexadecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Hexadecane is not expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Dhemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. Taylor & Francis, Washington, DC (1999) (2) Coates M et al; Environ Sci Technol 19: 628-32 (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of hexadecane can be estimated to be 53,000(SRC). According to a classification scheme(2), this estimated Koc value suggests that hexadecane is expected to be immobile in soil(SRC). From the experimental value of Freundlich adsorption constants and organic carbon contents in three Canadian soils (Wendover 16.2% OC; Vaudreil 10.0% OC; Grimsby 1.0% OC)(3), Koc values can be estimated to be in the range of approximately 50-400(SRC). The experimental data of other investigators suggest that less than 20% of hexadecane from solution is adsorbed in soil, sludge and sediment(4-6). However, in all the adsorption experiments(3-6), the concentration of hexadecane solution used for the adsorption study far exceeded the aqueous solubility of hexadecane making the results questionable(SRC).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 17, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Nathwani JS, Phillips CR; Chemosphere 6: 157-62 (1977) (4) Meyers PA, Quinn JG; Nature 244: 23-4 (1973) (5) Kanatharana P, Grob RL; J Environ Sci Health A18: 59-77 (1985) (6) Lee RF; pp. 611-6 in Proc 1977 Oil Spill Conf. New Orleans, LA: American Petroleum Institute (1977)

Vapor Pressure

Pressure	Reference
0.00149 mm Hg at 25 deg C	Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1999)

MS-Links

MS-MS Spectrum 153893

MS-MS Spectrum 90677

MS-MS Spectrum 90675

MS-MS Spectrum 153892

MS-MS Spectrum 153891

MS-MS Spectrum 90676

1D-NMR-Links

1D NMR Spectrum 4177

1D NMR Spectrum 3903

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001645

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006884

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007690

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP012165

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Aspergillus Niger	NA	NA	Costa et al. 2016
Eukaryota	Candida Albicans	NA	NA	Costa et al. 2016
Eukaryota	Penicillium Chrysogenum	NA	NA	Costa et al. 2016
Prokaryota	Escherichia Coli	NA	NA	Dixon et al. 2022
Eukaryota	Pythium Oligandrum	N/A	Pythium oligandrum GAQ1 strain was isolated from soil from a field where infected ginger was growing in Laiwu district, Jinan City, Shandong Province, China. China General Microbiological Culture Collection Center (CGMCC) deposit number No. 17470.	Sheikh et al. 2023
Prokaryota	Pseudomonas Fluorescens	Plant growth promotion and ISR	rhizosphere	Jishma et al. 2017
Prokaryota	Pseudomonas Fluorescens	Plant growth promotion	rhizosphere	Jishma et al. 2017
Prokaryota	Pseudomonas Rhodesiae	Plant growth promotion and ISR	rhizosphere	Jishma et al. 2017
Eukaryota	Fusarium Culmorum		NA	Schmidt et al. 2018
Eukaryota	Pleurotus Ostreatus		Agriculture Research Center, Giza, Egypt	Hamad et al. 2022
Prokaryota	Bacillus Subtilis	antibacterial activity against growth of Ralstonia solanacearum	Plant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New Delhi	Kashyap et al. 2022
Prokaryota	Pseudomonas Fluorescens	antibacterial activity against growth of Ralstonia solanacearum	Plant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New Delhi	Kashyap et al. 2022
Prokaryota	Bacillus Amyloliquefaciens	stimulate growth of Solanum tuberosum	commercial strain	Heenan-Daly et al. 2021
Prokaryota	Bacillus Toyonensis		isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Bacillus Mycoides	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Serratia Fonticola	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Serratia Myotis	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Pseudomonas Azotoformans	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Bacillus Cereus	promote fungal hypocrellin A production in Shiraia sp. S9	isolate and deposite at the China General Microbiological Culture Collection Center (CGMCC)	Xu et al. 2022
Prokaryota	Cyanobacteria Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Bacillus Simplex	n/a	NA	Gu et al. 2007
Prokaryota	Bacillus Subtilis	n/a	NA	Gu et al. 2007
Prokaryota	Bacillus Weihenstephanensis	n/a	NA	Gu et al. 2007
Prokaryota	Microbacterium Oxydans	n/a	NA	Gu et al. 2007
Prokaryota	Stenotrophomonas Maltophilia	n/a	NA	Gu et al. 2007
Prokaryota	Streptomyces Lateritius	n/a	NA	Gu et al. 2007
Prokaryota	Serratia Marcescens	n/a	NA	Gu et al. 2007
Prokaryota	Pseudomonas Fluorescens	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	n/a	NA	Fernando et al. 2005
Eukaryota	Fusarium Graminearum	n/a	NA	Busko et al. 2014
Prokaryota	Arthrobacter Agilis	na	rhizosphere of maize plants	Velázquez-Becerra et al. 2011
Prokaryota	Bacillus Megaterium	na	rhizosphere of bean plants, southern Italy	Giorgio et al. 2015
Prokaryota	Pseudomonas Putida	na	rhizosphere of bean plants, southern Italy	Giorgio et al. 2015
Prokaryota	Serratia Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Enterobacter Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Pantoea Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Pseudomonas Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Prokaryota	Bacillus Subtilis	NA	NA	Lee et al. 2023
Eukaryota	Saccharomyces Cerevisiae			Qin et al. 2024
Prokaryota	Staphylococcus Aureus			Wang et al. 2023
Prokaryota	Pediococcus Acidilactici			Mockus et al. 2024

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Aspergillus Niger	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Eukaryota	Candida Albicans	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Eukaryota	Penicillium Chrysogenum	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Prokaryota	Escherichia Coli	LB	TD/GC-MS	no
Eukaryota	Pythium Oligandrum	V8 juice agar	SPME/GC-MS/MS	yes
Prokaryota	Pseudomonas Fluorescens	NB	GS-MS	no
Prokaryota	Pseudomonas Fluorescens	MR-VP broth	GS-MS	no
Prokaryota	Pseudomonas Rhodesiae	NB	GS-MS	no
Eukaryota	Fusarium Culmorum	King`s B agar	UPLC-MS	no
Eukaryota	Pleurotus Ostreatus		GC-MS	no
Prokaryota	Bacillus Subtilis	LB agar	GC-MS	no
Prokaryota	Pseudomonas Fluorescens	LB agar	GC-MS	no
Prokaryota	Bacillus Amyloliquefaciens	MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Prokaryota	Bacillus Toyonensis	TSB media	SPME/GC-MS	no
Prokaryota	Bacillus Mycoides	MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Prokaryota	Serratia Fonticola	MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Prokaryota	Serratia Myotis	MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Prokaryota	Pseudomonas Azotoformans	M+S (Murashige and Skoog) media	SPME/GC-MS	no
Prokaryota	Bacillus Cereus	LB agar	HS-SPME/GC-MS	yes
Prokaryota	Cyanobacteria Sp.	n/a	n/a	no
Prokaryota	Bacillus Simplex	n/a	n/a	no
Prokaryota	Bacillus Subtilis	n/a	n/a	no
Prokaryota	Bacillus Weihenstephanensis	n/a	n/a	no
Prokaryota	Microbacterium Oxydans	n/a	n/a	no
Prokaryota	Stenotrophomonas Maltophilia	n/a	n/a	no
Prokaryota	Streptomyces Lateritius	n/a	n/a	no
Prokaryota	Serratia Marcescens	n/a	n/a	no
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no
Eukaryota	Fusarium Graminearum	yeast extract sucrose agar	SPME/GC-MS	no
Prokaryota	Arthrobacter Agilis	LB medium	SPME-GC/MS	no
Prokaryota	Bacillus Megaterium	King's B Agar	SPME-GC/MS	no
Prokaryota	Pseudomonas Putida	King's B Agar	SPME-GC/MS	no
Prokaryota	Serratia Sp.	nutrient agar (NA)	GC–MS	no
Prokaryota	Enterobacter Sp.	nutrient agar (NA)	GC–MS	no
Prokaryota	Pantoea Sp.	nutrient agar (NA)	GC–MS	no
Prokaryota	Pseudomonas Sp.	nutrient agar (NA)	GC–MS	no
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Bacillus Subtilis	Tryptone soy broth (TSB)	HPLC	no
Eukaryota	Saccharomyces Cerevisiae	fermentation of mulberry wine	HS-SPME-GC-MS	no
Prokaryota	Staphylococcus Aureus	raw Shiyang chicken	HS-GC-IMS/HS-SPME-GC-MS	no
Prokaryota	Pediococcus Acidilactici	lentils (Lens culinaris)	SPME/ICP-MS	no

Dodecane

Mass-Spectra

Compound Details

Synonymous names

DODECANE

n-Dodecane

112-40-3

Dihexyl

Bihexyl

Adakane 12

93685-81-5

N-Dodecan

Duodecane

Ba 51-090453

NSC 8714

CCRIS 661

dodecan

Dodekan

HSDB 5133

EINECS 203-967-9

UNII-11A386X1QH

BRN 1697175

DTXSID0026913

CHEBI:28817

11A386X1QH

NSC-8714

DTXCID906913

EC 203-967-9

4-01-00-00498 (Beilstein Handbook Reference)

93924-07-3

Undecane, methyl-

n-Dodecan [German]

CH3-(CH2)10-CH3

CH3-[CH2]10-CH3

Hydrocarbons, C4,1,3-butadiene-free, polymd., triisobutylene fraction, hydrogenated

129813-67-8

D12

normal dodecane

Normal Paraffin M

EINECS 297-629-8

EINECS 300-199-7

MFCD00008969

Norpar 13

Dodecane, 99%

Alkane C(12)

1-DODECANE

DODECANE [HSDB]

DODECANE [INCI]

C12-N-ALKANE

EC 300-199-7

Dodecane(mixture of isomers)

Dodecane, analytical standard

CHEMBL30959

Density Standard 749 kg/m3

Dodecane, anhydrous, >=99%

WLN: 12H

CH3(CH2)10CH3

NSC8714

Tox21_303615

Dodecane, ReagentPlus(R), >=99%

LMFA11000004

STL280320

Dodecane, technical, >=90% (GC)

AKOS015904160

MCULE-3947157412

NCGC00166012-01

NCGC00257481-01

CAS-112-40-3

DA-16704

LS-14163

CS-0152244

D0968

NS00009666

D5580 n-Dodecane, 1.5% w/w in Isooctane

C08374

Q150744

1310FACD-F2BF-4FD7-BC20-B21DF06EDE79

J-002767

Dodecane, certified reference material, TraceCERT(R)

F0001-0259

Density Standard 749 kg/m3, H&D Fitzgerald Ltd. Quality

InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H

Microorganism:

Yes

IUPAC name

dodecane

SMILES

CCCCCCCCCCCC

Inchi

InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3

Formula

C₁₂H₂₆

PubChem ID

8182

Molweight

170.33

LogP

6.1

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

saturated hydrocarbons alkanes

CHEBI-ID

28817

Supernatural-ID

SN0350478

mVOC Specific Details

Boiling Point

Degree	Reference
216.3 °C peer reviewed

Volatilization

The Henry's Law constant for dodecane is estimated as 8.2 atm-cu m/mole(SRC) derived from its vapor pressure, 0.135 mm Hg(1), and water solubility, 3.7X10-3 mg/L(2). This Henry's Law constant indicates that dodecane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 32 days if adsorption is considered(4). Dodecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Dodecane is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Kertes AS; Hydrocarbons with Water and Seawater Part II. Hydrocarbons C8 to C31. Solubility Data Series Vol 38. Shaw PC, ed., London, UK: Pergamon Press, 553 pp (1989) (2) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. New York, NY: Hemisphere Pub Corp 5 Vol (1994) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of dodecane can be estimated to be 4800(SRC). According to a classification scheme(2), this estimated Koc value suggests that dodecane is expected to have slight mobility in soil. In a study conducted to mimic a spill of 1.27 L/sq m, dodecane (present in JP-4 jet fuel) was transported to a depth of 10 cm; at the end of the study (134 days), it was no longer detected(3). In another study, it was determined that dodecane is slowly intercalated into well dried montmorillonite clay(4).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Aug 25, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Ross WD et al; Environmental Fate and Biological Consequences of Chemicals Related to Air Force Activities. NTIS AD-A121 288/5. Dayton, OH: Monsanto Res Corp. pp. 173 (1982) (4) Eltantawy IM, Arnold PW; Nature (London) Phys Sci 237: 123-25 (1972)

Vapor Pressure

Pressure	Reference
0.135 mm Hg at 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 78646

MS-MS Spectrum 139045

MS-MS Spectrum 78647

MS-MS Spectrum 139044

MS-MS Spectrum 78645

MS-MS Spectrum 139046

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005756

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006878

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007686

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP012160

Massbank Spectrum MSBNK-MSSJ-MSJ00085

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Kunze et al. 2013
Prokaryota	Escherichia Coli	NA	NA	Fitzgerald et al. 2021
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Fitzgerald et al. 2021
Prokaryota	Escherichia Coli	NA	NA	Dixon et al. 2022
Prokaryota	Mycobacterium Tuberculosis	NA	NA	Kolk et al. 2012
Eukaryota	Pythium Oligandrum	N/A	Pythium oligandrum GAQ1 strain was isolated from soil from a field where infected ginger was growing in Laiwu district, Jinan City, Shandong Province, China. China General Microbiological Culture Collection Center (CGMCC) deposit number No. 17470.	Sheikh et al. 2023
Prokaryota	Pseudomonas Fluorescens	Plant growth promotion and ISR	rhizosphere	Jishma et al. 2017
Prokaryota	Pseudomonas Monteilii	Plant growth promotion	rhizosphere	Jishma et al. 2017
Prokaryota	Pseudomonas Putida	Plant growth promotion and ISR	rhizosphere	Jishma et al. 2017
Prokaryota	Escherichia Coli		NA	Karami et al. 2017
Prokaryota	Bacillus Velezensis		maize seed	Massawe et al. 2018
Prokaryota	Bacillus Amyloliquefaciens	stimulate growth of Solanum tuberosum	commercial strain	Heenan-Daly et al. 2021
Prokaryota	Bacillus Toyonensis		isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Bacillus Mycoides	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Staphylococcus Epidermidis		strains were provided by Prof. O'Gara at NUI Galway	Fitzgerald et al. 2020
Prokaryota	Staphylococcus Aureus		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Streptomyces Philanthi	antifungal activity against Aspergillus parasiticus TISTR 3276 and Aspergillus flavus PSRDC-4	NA	Boukaew and Prasertsan 2020
Prokaryota	Stenotrophomonas Maltophilia		clinic	Preti et al. 2009
Prokaryota	Bacillus Amyloliquefaciens	n/a	NA	Lee et al. 2012
Prokaryota	Bacillus Subtilis	n/a	NA	Lee et al. 2012
Prokaryota	Paenibacillus Polymyxa	n/a	NA	Lee et al. 2012
Eukaryota	Fusarium Graminearum	n/a	NA	Busko et al. 2014
Prokaryota	Pseudomonas Fluorescens	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	n/a	NA	Fernando et al. 2005
Prokaryota	Bacillus Sp.	n/a	NA	Zou et al. 2007
Prokaryota	Stenotrophomonas Maltophilia	n/a	NA	Zou et al. 2007
Prokaryota	Alcaligenes Faecalis	n/a	NA	Zou et al. 2007
Prokaryota	Arthrobacter Nitroguajacolicus	n/a	NA	Zou et al. 2007
Prokaryota	Lysobacter Gummosus	n/a	NA	Zou et al. 2007
Prokaryota	Sporosarcina Ginsengisoli	n/a	NA	Zou et al. 2007
Prokaryota	Bacillus Simplex	n/a	NA	Gu et al. 2007
Prokaryota	Bacillus Subtilis	n/a	NA	Gu et al. 2007
Prokaryota	Bacillus Weihenstephanensis	n/a	NA	Gu et al. 2007
Prokaryota	Microbacterium Oxydans	n/a	NA	Gu et al. 2007
Prokaryota	Streptomyces Lateritius	n/a	NA	Gu et al. 2007
Prokaryota	Serratia Marcescens	n/a	NA	Gu et al. 2007
Prokaryota	Azospirillum Brasilense	promotion of performance of Chlorella sorokiniana Shih	culture collection DSMZ 1843	Amavizca et al. 2017
Prokaryota	Bacillus Pumilus	promotion of performance of Chlorella sorokiniana Shih	NA	Amavizca et al. 2017
Prokaryota	Escherichia Coli	promotion of performance of Chlorella sorokiniana Shih	NA	Amavizca et al. 2017
Prokaryota	Bacillus Amyloliquefaciens		Agriculture University of Nanjing, China	Tahir et al. 2017
Prokaryota	Bacillus Atrophaeus		Agriculture University of Nanjing, China	Tahir et al. 2017
Eukaryota	Penicillium Crustosum		compost	Fischer et al. 1999
Prokaryota	Pseudomonas Simiae	na	rhizosphere of a soybean field in the province of Rajasthan, India	Vaishnav et al. 2016
Prokaryota	Serratia Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Enterobacter Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Pantoea Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Pseudomonas Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021
Prokaryota	Bacillus Subtilis	NA	NA	Lee et al. 2023
Eukaryota	Saccharomyces Cerevisiae			Qin et al. 2024
Eukaryota	Fusarium Graminearum			Ballot et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Aeruginosa	LB	MCC-IMS	no
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	BHI	SPME/GC-MS	no
Prokaryota	Escherichia Coli	LB	TD/GC-MS	no
Prokaryota	Mycobacterium Tuberculosis	7H9 OADC	TD/GC-MS	no
Eukaryota	Pythium Oligandrum	V8 juice agar	SPME/GC-MS/MS	yes
Prokaryota	Pseudomonas Fluorescens	NB	GS-MS	no
Prokaryota	Pseudomonas Monteilii	MR-VP broth	GS-MS	no
Prokaryota	Pseudomonas Putida	NB	GS-MS	no
Prokaryota	Escherichia Coli	Mueller Hinton broth (MB), tryptic soy broth (TSB)	SPME, DVB/CAR/PDMS, GC-MS	no
Prokaryota	Bacillus Velezensis	Minimal salt medium	SPME, GC-MS	no
Prokaryota	Bacillus Amyloliquefaciens	MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Prokaryota	Bacillus Toyonensis	TSB media	SPME/GC-MS	no
Prokaryota	Bacillus Mycoides	MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Prokaryota	Staphylococcus Epidermidis	TSB media	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	LB media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Streptomyces Philanthi	sterile wheat seeds	GC-MS	no
Prokaryota	Stenotrophomonas Maltophilia	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Prokaryota	Bacillus Amyloliquefaciens	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Bacillus Subtilis	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Paenibacillus Polymyxa	Tryptic soy agar	SPME coupled with GC-MS	no
Eukaryota	Fusarium Graminearum	yeast extract sucrose agar	SPME/GC-MS	no
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no
Prokaryota	Bacillus Sp.	n/a	n/a	no
Prokaryota	Stenotrophomonas Maltophilia	n/a	n/a	no
Prokaryota	Alcaligenes Faecalis	n/a	n/a	no
Prokaryota	Arthrobacter Nitroguajacolicus	n/a	n/a	no
Prokaryota	Lysobacter Gummosus	n/a	n/a	no
Prokaryota	Sporosarcina Ginsengisoli	n/a	n/a	no
Prokaryota	Bacillus Simplex	n/a	n/a	no
Prokaryota	Bacillus Subtilis	n/a	n/a	no
Prokaryota	Bacillus Weihenstephanensis	n/a	n/a	no
Prokaryota	Microbacterium Oxydans	n/a	n/a	no
Prokaryota	Streptomyces Lateritius	n/a	n/a	no
Prokaryota	Serratia Marcescens	n/a	n/a	no
Prokaryota	Azospirillum Brasilense	TSA	SPME-GC	no
Prokaryota	Bacillus Pumilus	TSA	SPME-GC	no
Prokaryota	Escherichia Coli	TSA	SPME-GC	no
Prokaryota	Bacillus Amyloliquefaciens	LB	SPME-GC-MS	no
Prokaryota	Bacillus Atrophaeus	LB	SPME-GC-MS	no
Eukaryota	Penicillium Crustosum	yest extract sucrose	Tenax/GC-MS	no
Prokaryota	Pseudomonas Simiae	Nutrient broth; King's B agar	GC/MS	no
Prokaryota	Serratia Sp.	nutrient agar (NA)	GC–MS	no
Prokaryota	Enterobacter Sp.	nutrient agar (NA)	GC–MS	no
Prokaryota	Pantoea Sp.	nutrient agar (NA)	GC–MS	no
Prokaryota	Pseudomonas Sp.	nutrient agar (NA)	GC–MS	no
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no
Prokaryota	Bacillus Subtilis	Tryptone soy broth (TSB)	HPLC	no
Eukaryota	Saccharomyces Cerevisiae	fermentation of mulberry wine	HS-SPME-GC-MS	no
Eukaryota	Fusarium Graminearum	tryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)	GC-QQQ-MS	no

Nonane

Mass-Spectra

Compound Details

Synonymous names

NONANE

n-Nonane

111-84-2

Shellsol 140

Nonyl hydride

nonan

Iotrochotin

CCRIS 6081

HSDB 107

Lodyne S

EINECS 203-913-4

UNII-T9W3VH6G10

NSC 72430

T9W3VH6G10

DTXSID9025796

CHEBI:32892

Lodyne S 100

NSC-72430

NONANE-5-C12

DTXCID005796

66039-00-7

EC 203-913-4

MFCD00009574

Heptane, ethyl-

Nonane, analytical standard

144637-82-1

CH3-(CH2)7-CH3

CH3-[CH2]7-CH3

CAS-111-84-2

Nonanes

Nonane; NSC 72430; Nonane-5-C12; Shellsol 140; n-Nonane

n-C9H20

DD9

n-Nonane 10 microg/mL in Cyclohexane

n-Nonane 1000 microg/mL in Methanol

Nonane, 99%

NONANE [HSDB]

NONANE MFC9 H20

Nonane, anhydrous, >=99%

CHEMBL335900

Nonane, ReagentPlus(R), 99%

NSC72430

Tox21_201479

Tox21_303148

LMFA11000579

AKOS015904046

MCULE-1865327912

UN 1920

NCGC00091787-01

NCGC00091787-02

NCGC00257029-01

NCGC00259030-01

LS-13716

DB-041010

DB-063623

N0286

NS00007716

S0281

2-ISOPROPYL-4-METHYL-6-HYDROPYRIMIDINE

A802420

Q150694

W-108667

C8F3CAB9-DAF5-4085-84EB-07C0AB04D3A1

InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H

61193-19-9

Microorganism:

Yes

IUPAC name

nonane

SMILES

CCCCCCCCC

Inchi

InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3

Formula

C₉H₂₀

PubChem ID

8141

Molweight

128.25

LogP

4.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

saturated hydrocarbons alkanes

CHEBI-ID

32892

Supernatural-ID

SN0027932

mVOC Specific Details

Boiling Point

Degree	Reference
150.47 °C peer reviewed

Volatilization

The Henry's Law constant for n-nonane is estimated as 3.4 atm-cu m/mole(SRC) derived from its vapor pressure, 4.45 mm Hg(1), and water solubility, 22 mg/L)(2). This Henry's Law constant indicates that n-nonane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 3.3 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 4.5 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 155 days if adsorption is considered(4). n-Nonane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of n-nonane from dry soil surfaces may exist(SRC) based upon the vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Riddick JA et al; Techniques of Chemistry. 4th ed. Volume II. Organic Solvents. New York, NY: John Wiley and Sons (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)

Soil Adsorption

The Koc of n-nonane is estimated as 8.0X10+4(SRC), using a log Kow of 5.65(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that n-nonane is expected to be immobile in soil. Freundlich absorption coefficients of log 4.50 and log 4.01 were measured in Oberlausitz lignite (11.1% moisture content; 53.5 wt% carbon content; 0.6 wt % nitrogen content) and Pahokee peat soil (10.2% moisture content; 46.1 wt% carbon content; 3.3 wt % nitrogen content), respectively(4).
Literature: (1) Sangster J; LOGKOW Database. A databank of evaluated octanol-water partition coefficients (Log P). Available from, as of Oct 30, 2013: http://logkow.cisti.nrc.ca/logkow/search.html (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Oct 30, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Endo S et al; Environ Sci Technol 42): 5897-5903 (2008)

Vapor Pressure

Pressure	Reference
4.45 mm Hg at 25 deg C /Extrapolated/	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 140235

MS-MS Spectrum 52174

MS-MS Spectrum 140237

MS-MS Spectrum 140236

MS-MS Spectrum 52173

MS-MS Spectrum 52175

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006874

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP012149

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Mycobacterium Bovis	NA	NA	Küntzel et al. 2018
Eukaryota	Candida Albicans		ATCC MYA-2876, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Glabrata		ATCC 90030, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Tropicalis		ATCC 750, American Type Culture Collection	Costa et al. 2020
Prokaryota	Arthrobacter Ureafaciens	antifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)	leaves of tomato plants (Elpida F1, Enza Zaden) with symptoms of Gray leaf spot	López et al. 2021
Prokaryota	Bacillus Velezensis	inhibite the growth of Botrytis cinerea VG1, Monilinia fructicola VG 104, Monilinia laxa VG 105, Penicillium digitatum VG 20, Penicillium expansum CECT 20140, Penicillium italicum VG 109	NA	Calvo et al. 2020
Prokaryota	Xanthomonas Campestris	n/a	NA	Weise et al. 2012
Eukaryota	Ganoderma Lucidum	na	saprophytic on deciduous trees	Campos Ziegenbein et al. 2006
Prokaryota	Pseudomonas Fluorescens	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	n/a	NA	Fernando et al. 2005
Prokaryota	Bacillus Simplex	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Bacillus Subtilis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Bacillus Weihenstephanensis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Microbacterium Oxydans	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Stenotrophomonas Maltophilia	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Streptomyces Lateritius	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Serratia Marcescens	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Burkholderia Tropica	n/a	NA	Tenorio-Salgado et al. 2013
Prokaryota	Shewanella Algae	inhibits mycelial growth of Aspergillus flavus and germination of Aspergillus flavus' conidia	sea sediment in east China coast	Gong et al. 2015
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Prokaryota	Streptomyces Thermocarboxydus	NA	NA	Passari et al. 2019
Prokaryota	Enterobacter Agglomerans			Tallon et al. 2023
Prokaryota	Enterobacter Cloacae			Tallon et al. 2023
Prokaryota	Klebsiella Oxytoca			Tallon et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Mycobacterium Bovis	HEYM	NTD/GC-MS	no
Eukaryota	Candida Albicans	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Glabrata	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Tropicalis	YGC media	HS-SPME/GC-GC-ToFMS	no
Prokaryota	Arthrobacter Ureafaciens	TYB media	GC-MS	no
Prokaryota	Bacillus Velezensis	MOLP media	SPME/GC-MS	no
Prokaryota	Xanthomonas Campestris	NBII	Closed airflow-system/GC-MS and PTR-MS	no
Eukaryota	Ganoderma Lucidum	na	GC/MS	no
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no
Prokaryota	Bacillus Simplex	n/a	n/a	no
Prokaryota	Bacillus Subtilis	n/a	n/a	no
Prokaryota	Bacillus Weihenstephanensis	n/a	n/a	no
Prokaryota	Microbacterium Oxydans	n/a	n/a	no
Prokaryota	Stenotrophomonas Maltophilia	n/a	n/a	no
Prokaryota	Streptomyces Lateritius	n/a	n/a	no
Prokaryota	Serratia Marcescens	n/a	n/a	no
Prokaryota	Burkholderia Tropica	Potato dextrose agar	Headspace trapping/ GC-MS	no
Prokaryota	Shewanella Algae	NA medium	SPME-GC/MS	yes
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Streptomyces Thermocarboxydus	actinomycetes isolation agar (AIA)	GC-MS	no
Prokaryota	Enterobacter Agglomerans	tryptone soya broth (TSB) media	Tenax/GC/MS	no
Prokaryota	Enterobacter Cloacae	tryptone soya broth (TSB) media	Tenax/GC/MS	no
Prokaryota	Klebsiella Oxytoca	tryptone soya broth (TSB) media	Tenax/GC/MS	no

Tetradecane

Mass-Spectra

Compound Details

Synonymous names

Tetradecane

629-59-4

N-TETRADECANE

Tetradecane, N-

CCRIS 715

Tetradekan

HSDB 5728

EINECS 211-096-0

NSC 72440

BRN 1733859

DTXSID1027267

UNII-03LY784Y58

CHEBI:41253

AI3-04240

MFCD00008986

NSC-72440

03LY784Y58

DTXCID707267

90622-46-1

EC 211-096-0

4-01-00-00520 (Beilstein Handbook Reference)

74664-93-0

Tridecane, methyl-

Tetradecane, analytical standard

CH3-(CH2)12-CH3

CH3-[CH2]12-CH3

Tetradecane olefine

EINECS 292-448-0

Tetradecane, 99%

n-Tetradecane 10 microg/mL in Hexane

Tetradecane, >=99%

TETRADECANE [INCI]

N-TETRADECANE [HSDB]

Tetradecane_GurudeebanSatyavani

CHEMBL135488

DTXSID101022622

NSC72440

Tox21_303277

LMFA11000586

STL280540

AKOS004910010

HY-W094846

MCULE-7442374993

NCGC00257151-01

AS-56340

CAS-629-59-4

SY010359

DB-054348

CS-0146758

NS00010784

T0079

Tetradecane, olefine free, >=99.0% (GC)

G68413

Q150808

C72FCDE9-545A-4C7D-9907-1DFACCF43A82

Tetradecane, certified reference material, TraceCERT(R)

Microorganism:

Yes

IUPAC name

tetradecane

SMILES

CCCCCCCCCCCCCC

Inchi

InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3

Formula

C₁₄H₃₀

PubChem ID

12389

Molweight

198.39

LogP

7.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

saturated hydrocarbons alkanes

CHEBI-ID

41253

Supernatural-ID

SN0024723

mVOC Specific Details

Boiling Point

Degree	Reference
253.57 °C peer reviewed

Volatilization

The Henry's Law constant for n-tetradecane is estimated as 11.9 atm-cu m/mole(SRC) derived from its vapor pressure, 0.015 mm Hg(1), and water solubility, 0.00033 mg/L(2). This Henry's Law constant indicates that n-tetradecane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5.6 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 28 months if adsorption is considered(4). n-Tetradecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Tetradecane is not expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature: (1) Haynes WM, ed; CRC Handbook of Chemistry and Physics. 95th ed. Boca Raton, FL: CRC Press LLC, p. 15-21 (2014) (2) Coates M et al; Environ Sci Technol 19: 628-32 (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)

Solubility

In water, 3.3X10-4 mg/L at 25 deg C
Literature: Coates M et al; Environ Sci Technol 19: 628-32 (1985)
Literature: #Very soluble in ether; soluble in carbon tetrachloride
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-498
Literature: #Soluble in alcohol
Literature: Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 1218

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-tetradecane can be estimated to be 16,000(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-tetradecane is expected to be immobile in soil. Laboratory soil column elution experiments showed that the percent of n-tetradecane adsorbed to three different native soil types ranged from 2.2-5.98%(3).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 11, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Kanatharana P, Grob RL; J Environ Sci Health A18: 59-77 (1983)

Vapor Pressure

Pressure	Reference
0.015 mm Hg at 25 deg C	Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 15-21

MS-Links

MS-MS Spectrum 160289

MS-MS Spectrum 95918

MS-MS Spectrum 160288

MS-MS Spectrum 160287

1D-NMR-Links

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006881

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007688

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP012163

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Acinetobacter Baumannii	NA	NA	Gao et al. 2016
Prokaryota	Escherichia Coli	NA	NA	Dixon et al. 2022
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Neerincx et al. 2016
Eukaryota	Pythium Oligandrum	N/A	Pythium oligandrum GAQ1 strain was isolated from soil from a field where infected ginger was growing in Laiwu district, Jinan City, Shandong Province, China. China General Microbiological Culture Collection Center (CGMCC) deposit number No. 17470.	Sheikh et al. 2023
Prokaryota	Pseudomonas Monteilii	Plant growth promotion	rhizosphere	Jishma et al. 2017
Prokaryota	Pseudomonas Rhodesiae	Plant growth promotion and ISR	rhizosphere	Jishma et al. 2017
Prokaryota	Escherichia Coli		NA	Karami et al. 2017
Prokaryota	Pseudomonas Sp.	antifungal activity against Thielaviopsis ethacetica mycelial growth	Brazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; Brazil	Freitas et al. 2022
Prokaryota	Escherichia Coli		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Paenibacillus Polymyxa	antifungal effects against Rhizopus stolonifer	isolated from an ancient tree Cryptomeria fortune and deposited in China General Microbiological Culture Collection Center (CGMCC No. 15733)	Wu et al. 2020
Prokaryota	Erwinia Amylovora	enhances Arabidopsis thaliana shoot and root growth	bacterial collection of the Lab	Parmagnani et al. 2023
Eukaryota	Fusarium Graminearum	n/a	NA	Busko et al. 2014
Prokaryota	Pseudomonas Fluorescens	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	n/a	NA	Fernando et al. 2005
Prokaryota	Bacillus Simplex	n/a	NA	Gu et al. 2007
Prokaryota	Bacillus Subtilis	n/a	NA	Gu et al. 2007
Prokaryota	Bacillus Weihenstephanensis	n/a	NA	Gu et al. 2007
Prokaryota	Microbacterium Oxydans	n/a	NA	Gu et al. 2007
Prokaryota	Stenotrophomonas Maltophilia	n/a	NA	Gu et al. 2007
Prokaryota	Streptomyces Lateritius	n/a	NA	Gu et al. 2007
Prokaryota	Serratia Marcescens	n/a	NA	Gu et al. 2007
Eukaryota	Tuber Borchii	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Prokaryota	Pseudomonas Simiae	na	rhizosphere of a soybean field in the province of Rajasthan, India	Vaishnav et al. 2016
Prokaryota	Pseudomonas Putida	na	black pepper root	Sheoran et al. 2015
Eukaryota	Tuber Melanosporum	None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al. 2007b
Prokaryota	Serratia Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Enterobacter Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Pantoea Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Pseudomonas Sp.	NA	NA	Etminani et al. 2022
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021
Eukaryota	Saccharomyces Eubayanus	NA	NA	Mardones et al. 2022
Eukaryota	Saccharomyces Cerevisiae			Ji et al. 2024
Prokaryota	Lactobacillus Plantarum			Ma et al. 2023
Prokaryota	Citrobacter Freundii			Tallon et al. 2023
Prokaryota	Enterobacter Agglomerans			Tallon et al. 2023
Prokaryota	Enterobacter Cloacae			Tallon et al. 2023
Prokaryota	Klebsiella Oxytoca			Tallon et al. 2023
Prokaryota	Staphylococcus Aureus			Wang et al. 2023
Prokaryota	Pediococcus Acidilactici			Mockus et al. 2024

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Acinetobacter Baumannii	BacT/ALERT SA	SPME/GC-MS	no
Prokaryota	Escherichia Coli	LB	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	Brain Heart Infusion	TD/GC-MS	no
Eukaryota	Pythium Oligandrum	V8 juice agar	SPME/GC-MS/MS	no
Prokaryota	Pseudomonas Monteilii	MR-VP broth	GS-MS	no
Prokaryota	Pseudomonas Rhodesiae	NB	GS-MS	no
Prokaryota	Escherichia Coli	Mueller Hinton broth (MB), tryptic soy broth (TSB)	SPME, DVB/CAR/PDMS, GC-MS	no
Prokaryota	Pseudomonas Sp.	LB media	HS-SPME/GC-MS	no
Prokaryota	Escherichia Coli	TSB media	HS-SPME/GC-MS	no
Prokaryota	Paenibacillus Polymyxa	LB agar and M49 (minimal) media	SPME/GC-MS	no
Prokaryota	Erwinia Amylovora		SBSE/GC-MS	no
Eukaryota	Fusarium Graminearum	yeast extract sucrose agar	SPME/GC-MS	no
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no
Prokaryota	Bacillus Simplex	n/a	n/a	no
Prokaryota	Bacillus Subtilis	n/a	n/a	no
Prokaryota	Bacillus Weihenstephanensis	n/a	n/a	no
Prokaryota	Microbacterium Oxydans	n/a	n/a	no
Prokaryota	Stenotrophomonas Maltophilia	n/a	n/a	no
Prokaryota	Streptomyces Lateritius	n/a	n/a	no
Prokaryota	Serratia Marcescens	n/a	n/a	no
Eukaryota	Tuber Borchii	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Prokaryota	Pseudomonas Simiae	Nutrient broth; King's B agar	GC/MS	no
Prokaryota	Pseudomonas Putida	Luria Bertani Agar	Solvent extraction with hexane, GC/MS	no
Eukaryota	Tuber Melanosporum	None	None	yes
Prokaryota	Serratia Sp.	nutrient agar (NA)	GC–MS	no
Prokaryota	Enterobacter Sp.	nutrient agar (NA)	GC–MS	no
Prokaryota	Pantoea Sp.	nutrient agar (NA)	GC–MS	no
Prokaryota	Pseudomonas Sp.	nutrient agar (NA)	GC–MS	no
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no
Eukaryota	Saccharomyces Eubayanus	YPD agar media (yeast extract 1%, peptone 2%, glucose 2% and agar 2%)	HS‐SPME‐GC‐MS	no
Eukaryota	Saccharomyces Cerevisiae	Sauce Meat during Storage	SPME–GC–MS	no
Prokaryota	Lactobacillus Plantarum	tuna cooking liquid	HS-SPME-GC/MS	no
Prokaryota	Citrobacter Freundii	tryptone soya broth (TSB) media	Tenax/GC/MS	no
Prokaryota	Enterobacter Agglomerans	tryptone soya broth (TSB) media	Tenax/GC/MS	no
Prokaryota	Enterobacter Cloacae	tryptone soya broth (TSB) media	Tenax/GC/MS	no
Prokaryota	Klebsiella Oxytoca	tryptone soya broth (TSB) media	Tenax/GC/MS	no
Prokaryota	Staphylococcus Aureus	raw Shiyang chicken	HS-GC-IMS/HS-SPME-GC-MS	no
Prokaryota	Pediococcus Acidilactici	lentils (Lens culinaris)	SPME/ICP-MS	no

2-ethylhexan-1-ol

Mass-Spectra

Compound Details

Synonymous names

2-Ethylhexan-1-ol

2-Ethylhexanol

104-76-7

2-ETHYL-1-HEXANOL

2-Ethylhexyl alcohol

1-Hexanol, 2-ethyl-

Ethylhexanol

2-ETHYL HEXANOL

FEMA No. 3151

xi-2-Ethyl-1-hexanol

XZV7TAA77P

DTXSID5020605

CHEBI:16011

NSC-9300

DTXCID10605

Alcohol, 2-ethylhexyl

2-Aethylhexanol

(r)-2-ethylhexanol

2-Aethylhexanol [German]

2-Ethyl-hexan-1-ol

Ethylhexanol, 2-

CAS-104-76-7

CCRIS 2292

HSDB 1118

NSC 9300

EINECS 203-234-3

UNII-XZV7TAA77P

BRN 1719280

AI3-00940

2-ethyhexanol

2-ethyl-hexanol

2-ethyl1-hexanol

2-ethylhexylalcohol

2-ethyl 1-hexanol

MFCD00004746

2-ethyl hexyl alcohol

(+/-)-2-ethylhexanol

EC 203-234-3

SCHEMBL16324

4-01-00-01783 (Beilstein Handbook Reference)

MLS002415694

CHEMBL31637

2-ETHYLHEXANOL [INCI]

Alcohols,c7-9-iso-,c8-rich

2-ETHYL HEXANOL [FCC]

2-Ethyl-1-hexanol, >=99%

FEMA 3151

NSC9300

2-ETHYL-1-HEXANOL [MI]

HMS2268N10

WLN: Q1Y4 & 2

2-ETHYL-1-HEXANOL [FHFI]

2-ETHYL-1-HEXANOL [HSDB]

AMY11009

2-Ethyl-1-hexanol, >=99.6%

Tox21_202071

Tox21_300019

LMFA05000703

STL453673

2-Ethyl-1-hexanol, >=99%, FG

2-ETHYLHEXAN-1-OL [USP-RS]

AKOS000120105

AKOS016843836

MCULE-1768780358

(+/-)-2-ETHYL-1-HEXANOL-

2-Ethyl-1-hexanol, analytical standard

NCGC00091294-01

NCGC00091294-02

NCGC00091294-03

NCGC00254215-01

NCGC00259620-01

LS-13540

SMR000112222

SY355604

CS-0016002

E0122

NS00001645

EN300-19353

C02498

D72516

2-Ethyl-1-hexanol, puriss., >=99.0% (GC)

2-Ethyl-1-hexanol, SAJ first grade, >=99.0%

Q209388

W-109057

2-Ethylhexan-1-ol, United States Pharmacopeia (USP) Reference Standard

InChI=1/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H

Microorganism:

Yes

IUPAC name

2-ethylhexan-1-ol

SMILES

CCCCC(CC)CO

Inchi

InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3

Formula

C₈H₁₈O

PubChem ID

7720

Molweight

130.23

LogP

3.1

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols

CHEBI-ID

16011

Supernatural-ID

SN0451653

mVOC Specific Details

Boiling Point

Degree	Reference
184.34 °C peer reviewed

Volatilization

The Henry's Law constant for 2-ethylhexanol is estimated as 2.6X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 0.136 mm Hg(1), and water solubility, 880 mg/L(2). This Henry's Law constant indicates that 2-ethylhexanol is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 41 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 16 days(SRC). 2-Ethylhexanol's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Ethylhexanol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds. New York, NY: Amer Inst for Phys Prop Data (1989) (2) Amidon GL et al; J Pharm Sci 63: 1858-66 (1974) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2-ethylhexanol can be estimated to be 35(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2-ethylhexanol is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Feb 5, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.136 mm Hg at 25 deg C	Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis, 1985

MS-Links

MS-MS Spectrum 45283

MS-MS Spectrum 45284

MS-MS Spectrum 166698

MS-MS Spectrum 166700

MS-MS Spectrum 166699

MS-MS Spectrum 45282

1D-NMR-Links

1D NMR Spectrum 4028

1D NMR Spectrum 3770

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003420

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003598

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006858

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Kunze et al. 2013
Prokaryota	Escherichia Coli	NA	NA	Hewett et al. 2020
Eukaryota	Aspergillus Niger	NA	NA	Costa et al. 2016
Eukaryota	Candida Albicans	NA	NA	Costa et al. 2016
Eukaryota	Penicillium Chrysogenum	NA	NA	Costa et al. 2016
Prokaryota	Escherichia Coli	NA	NA	Dixon et al. 2022
Eukaryota	Aspergillus Versicolor		wild strains	Schleibinger et al. 2005
Eukaryota	Chaetomium Globosum		wild strains	Schleibinger et al. 2005
Eukaryota	Eurotium Amstelodami		wild strains	Schleibinger et al. 2005
Eukaryota	Penicillium Brevicompactum		wild strains	Schleibinger et al. 2005
Prokaryota	Bacillus Sp.	antifungal activity against Fusarium solani	Rhizosphere soil of avocado	Guevara-Avendaño et al. 2019
Prokaryota	Bacillus Subtilis		soil	Chen et al. 2008
Prokaryota	Bacillus Muralis	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Bacillus Pumilus	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Novosphingobium Lindaniclasticum	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Bacillus Subtilis	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Bacillus Amyloliquefaciens	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Bacillus Megaterium	antifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreri	phytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, Mexico	De la Cruz-López et al. 2022
Prokaryota	Bacillus Subtilis	antifungal activity against Alternaria solani	isolate from rhizosphere of potato in Shandong and Hebei Province in China	Zhang et al. 2020
Prokaryota	Pseudomonas Sp.	antifungal activity against Thielaviopsis ethacetica mycelial growth	Brazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; Brazil	Freitas et al. 2022
Prokaryota	Paenibacillus Polymyxa		NA	Mülner et al. 2021
Prokaryota	Bacillus Amyloliquefaciens	stimulate growth of Solanum tuberosum	commercial strain	Heenan-Daly et al. 2021
Prokaryota	Bacillus Toyonensis	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Serratia Myotis		isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Pseudomonas Azotoformans		isolate from Irish potato soils	Heenan-Daly et al. 2021
Eukaryota	Candida Albicans		ATCC MYA-2876, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Glabrata		ATCC 90030, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Tropicalis		ATCC 750, American Type Culture Collection	Costa et al. 2020
Prokaryota	Bacillus Amyloliquefaciens		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Mülner et al. 2020
Prokaryota	Bacillus Licheniformis		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Mülner et al. 2020
Prokaryota	Lysobacter Capsici	antifungal activity against the growth of Pythium ultimum, Rhizoctonia solani and Sclerotinia minor	NA	Vlassi et al. 2020
Prokaryota	Pseudomonas Protegens	inhibite the growth of Heterobasidion abietinum 10 and several fungi of different species (Basidiomycete, Ascomycete, Oomycota, Zygomycota)	NA	Prigigallo et al. 2021
Eukaryota	Malassezia Globosa		Fungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)	Rios-Navarro et al. 2023
Prokaryota	Pseudomonas Fluorescens	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	n/a	NA	Fernando et al. 2005
Prokaryota	Carnobacterium Maltaromaticum	n/a	NA	Ercolini et al. 2009
Prokaryota	Carnobacterium Divergens	n/a	NA	Ercolini et al. 2009
Prokaryota	Serratia Sp.	n/a	NA	Bruce et al. 2004
Eukaryota	Saccharomyces Cerevisiae	n/a	NA	Bruce et al. 2004
Eukaryota	Tuber Borchii	n/a	NA	Splivallo et al. 2007
Eukaryota	Fusarium Graminearum	n/a	NA	Busko et al. 2014
Eukaryota	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al. 2003
Eukaryota	Tuber Melanosporum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al. 2003
Eukaryota	Pleurotus Eryngii	na	na	Usami et al. 2014
Eukaryota	Pleurotus Cystidiosus	na	na	Usami et al. 2014
Prokaryota	Azospirillum Brasilense	promotion of performance of Chlorella sorokiniana Shih	culture collection DSMZ 1843	Amavizca et al. 2017
Prokaryota	Bacillus Pumilus	promotion of performance of Chlorella sorokiniana Shih	NA	Amavizca et al. 2017
Prokaryota	Escherichia Coli	promotion of performance of Chlorella sorokiniana Shih	NA	Amavizca et al. 2017
Prokaryota	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Prokaryota	Klebsiella Pneumoniae		American Type Culture Collection	Robacker and Bartelt 1997
Eukaryota	Aspergillus Versicolor	na	damp indoor environments, food products	Sunesson et al. 1995
Eukaryota	Rhizoctonia Solani		collection of the Sugar Beet Research Institute, Bergen op Zoom, The Netherlands	Cordovez et al. 2017
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ljunggren et al. 2019
Eukaryota	Zygosaccharomyces Rouxii	NA	NA	Pei et al. 2022
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021
Eukaryota	Saccharomyces Eubayanus	NA	NA	Mardones et al. 2022
Eukaryota	Aureobasidium Pullulans	NA	NA	Mozūraitis et al. 2022
Eukaryota	Cryptococcus Wieringae	NA	NA	Mozūraitis et al. 2022
Eukaryota	Hanseniaspora Uvarum	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Kudriavzevii	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Fermentans	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Kluyveri	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Membranifaciens	NA	NA	Mozūraitis et al. 2022
Eukaryota	Saccharomyces Paradoxus	NA	NA	Mozūraitis et al. 2022
Eukaryota	Torulaspora Delbrueckii	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Anomala	NA	NA	Mozūraitis et al. 2022
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Mozūraitis et al. 2022
Prokaryota	Bacillus Atrophaeus	NA	NA	Toral et al. 2021
Prokaryota	Peribacillus Sp.	NA	NA	Toral et al. 2021
Prokaryota	Pseudomonas Segetis	NA	NA	Toral et al. 2021
Prokaryota	Streptomyces Thermocarboxydus	NA	NA	Passari et al. 2019
Eukaryota	Wickerhamomyces Anomalus	NA	NA	Shi et al. 2022
Prokaryota	Bacillus Subtilis	NA	NA	Lee et al. 2023
Eukaryota	Meyerozyma Guilliermondii	NA	NA	Zhao et al. 2022
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Zhao et al. 2022
Eukaryota	Saturnispora Diversa	NA	NA	Zhao et al. 2022
Eukaryota	Wickerhamomyces Anomalus	NA	NA	Zhao et al. 2022
Prokaryota	Microbacterium			Ballot et al. 2023
Prokaryota	Bacillus Thuringiensis			Koilybayeva et al. 2023
Prokaryota	Bacillus Toyonensis			Koilybayeva et al. 2023
Prokaryota	Bacillus Safensis			Koilybayeva et al. 2023
Eukaryota	Saccharomyces Cerevisiae			Peng et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Aeruginosa	LB	MCC-IMS	no
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Eukaryota	Aspergillus Niger	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Eukaryota	Candida Albicans	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Eukaryota	Penicillium Chrysogenum	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Prokaryota	Escherichia Coli	LB	TD/GC-MS	no
Eukaryota	Aspergillus Versicolor	ingrain (woodchip)	SIM/GCMS / Tenax	no
Eukaryota	Chaetomium Globosum	ingrain (woodchip)	SIM/GCMS / Tenax	no
Eukaryota	Eurotium Amstelodami	ingrain (woodchip)	SIM/GCMS / Tenax	no
Eukaryota	Penicillium Brevicompactum	ingrain (woodchip)	SIM/GCMS / Tenax	no
Prokaryota	Bacillus Sp.	LB agar	SPME-GC-MS	no
Prokaryota	Bacillus Subtilis	Luria-Bertani (LB)	activated charcoral trap	no
Prokaryota	Bacillus Muralis	NA media	SPME/GC-MS	yes
Prokaryota	Bacillus Pumilus	NA media	SPME/GC-MS	yes
Prokaryota	Novosphingobium Lindaniclasticum	NA media	SPME/GC-MS	yes
Prokaryota	Bacillus Subtilis	NA media	SPME/GC-MS	yes
Prokaryota	Bacillus Amyloliquefaciens	NA media	SPME/GC-MS	yes
Prokaryota	Bacillus Megaterium	NA media	SPME/GC-MS	yes
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	yes
Prokaryota	Pseudomonas Sp.	LB media, DYGS media, ANGLE media	HS-SPME/GC-MS	yes
Prokaryota	Paenibacillus Polymyxa	NA media, TSA media	HS-SPME/GC-MS	no
Prokaryota	Paenibacillus Polymyxa	TSA media	HS-SPME/GC-MS	no
Prokaryota	Bacillus Amyloliquefaciens	MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Prokaryota	Bacillus Toyonensis	TSB media, MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Prokaryota	Serratia Myotis	TSB media	SPME/GC-MS	no
Prokaryota	Pseudomonas Azotoformans	TSB media	SPME/GC-MS	no
Eukaryota	Candida Albicans	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Glabrata	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Tropicalis	YGC media	HS-SPME/GC-GC-ToFMS	no
Prokaryota	Bacillus Amyloliquefaciens	nutrient agar	HS-SPME/GC-MS	no
Prokaryota	Bacillus Licheniformis	nutrient agar	HS-SPME/GC-MS	no
Prokaryota	Lysobacter Capsici	NA-media	GC-MS	no
Prokaryota	Pseudomonas Protegens	LB agar/PD agar	GC-MS	yes
Eukaryota	Malassezia Globosa	modified Dixon agar	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no
Prokaryota	Carnobacterium Maltaromaticum	n/a	n/a	no
Prokaryota	Carnobacterium Divergens	n/a	n/a	no
Prokaryota	Serratia Sp.	n/a	n/a	no
Eukaryota	Saccharomyces Cerevisiae	n/a	n/a	no
Eukaryota	Tuber Borchii	n/a	n/a	no
Eukaryota	Fusarium Graminearum	yeast extract sucrose agar	SPME/GC-MS	no
Eukaryota	Tuber Aestivum	n/a	n/a	no
Eukaryota	Tuber Melanosporum	n/a	n/a	no
Eukaryota	Pleurotus Eryngii	na	GC/MS, GC-O, AEDA	no
Eukaryota	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	no
Prokaryota	Azospirillum Brasilense	TSA	SPME-GC	no
Prokaryota	Bacillus Pumilus	TSA	SPME-GC	no
Prokaryota	Escherichia Coli	TSA	SPME-GC	no
Prokaryota	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Prokaryota	Klebsiella Pneumoniae	tryptic soy broth	SPME, GC-MS	yes
Eukaryota	Aspergillus Versicolor	MEA	GC/MS	no
Eukaryota	Rhizoctonia Solani	Potato Dextrose Agar9	Tenax TA / TDGC-MS	no
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no
Eukaryota	Metschnikowia Pulcherrima	liquid YPD medium	GC-MS	no
Eukaryota	Zygosaccharomyces Rouxii	YPD medium	GC-MS	no
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no
Eukaryota	Saccharomyces Eubayanus	YPD agar media (yeast extract 1%, peptone 2%, glucose 2% and agar 2%)	HS‐SPME‐GC‐MS	no
Eukaryota	Aureobasidium Pullulans	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Cryptococcus Wieringae	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Hanseniaspora Uvarum	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Kudriavzevii	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Fermentans	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Kluyveri	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Membranifaciens	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Saccharomyces Paradoxus	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Torulaspora Delbrueckii	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Anomala	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Metschnikowia Pulcherrima	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Prokaryota	Bacillus Atrophaeus	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Streptomyces Thermocarboxydus	actinomycetes isolation agar (AIA)	GC-MS	no
Eukaryota	Wickerhamomyces Anomalus	medium consisted of glucose (20 g/l), peptone (5 g/l), agar (20 g/l) and amoxicillin (1 g/l)	SPME with GC-MS	no
Eukaryota	Wickerhamomyces Anomalus	solid-state fermentation starter culture Daqu	SPME coupled with GC-MS	no
Prokaryota	Bacillus Subtilis	Tryptone soy broth (TSB)	HPLC	no
Eukaryota	Meyerozyma Guilliermondii	synthetic grape juice	HS-SPME	no
Eukaryota	Saccharomyces Cerevisiae	synthetic grape juice	HS-SPME	no
Eukaryota	Saturnispora Diversa	synthetic grape juice	HS-SPME	no
Eukaryota	Wickerhamomyces Anomalus	synthetic grape juice	HS-SPME	no
Prokaryota	Microbacterium	tryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)	GC-QQQ-MS	no
Prokaryota	Bacillus Thuringiensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
Prokaryota	Bacillus Toyonensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
Prokaryota	Bacillus Safensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
Eukaryota	Saccharomyces Cerevisiae	sea buckthorn juice	HS-SPME-GC–MS/UHPLC–MS	no

Cyclohexanol

Mass-Spectra

Compound Details

Synonymous names

CYCLOHEXANOL

108-93-0

Cyclohexyl alcohol

1-Cyclohexanol

Hexahydrophenol

Hydrophenol

Hydroxycyclohexane

Hexalin

Adronal

Hydralin

Naxol

Adronol

Anol

Cicloesanolo

Cykloheksanol

Phenol, hexahydro-

Cicloesanolo [Italian]

Cykloheksanol [Polish]

Cyclohexan-1-ol

HSDB 61

CCRIS 5896

NSC 403656

cyclohexyl-alcohol

EINECS 203-630-6

UNII-8E7S519M3P

BRN 0906744

DTXSID4021894

CHEBI:18099

AI3-00040

8E7S519M3P

MFCD00003855

NSC-403656

DTXCID001894

EC 203-630-6

4-06-00-00020 (Beilstein Handbook Reference)

CXL

Cyclohexanols

Ciclohexanol

Hydroxycyclohexane; NSC 403656; NSC 54711; Naxol; Phenol, hexahydro-

CAS-108-93-0

Cylcohexanol

Cyclohexane, hydroxy-

BDBM5

CYCLOHEXANOL [MI]

HEXALIN (ALCOHOL)

bmse000431

WLN: L6TJ AQ

CYCLOHEXANOL [HSDB]

SCHEMBL5545

MLS001055343

BIDD:ER0291

CHEMBL32010

Cyclohexanol, p.a., 99.0%

Cyclohexanol, analytical standard

HMS3039K08

Tox21_201481

Tox21_302803

BBL013186

Cyclohexanol, ReagentPlus(R), 99%

NSC403656

STL163965

AKOS000119038

DB03703

MCULE-8217921343

RP10050

NCGC00090982-01

NCGC00090982-02

NCGC00256434-01

NCGC00259032-01

SMR000677941

Cyclohexanol, puriss., >=99.0% (GC)

Cyclohexanol, SAJ first grade, >=95.0%

DB-040851

CS-0017198

Cyclohexanol, JIS special grade, >=98.0%

NS00010075

Cyclohexanol, Vetec(TM) reagent grade, 98%

EN300-19310

C00854

Q423282

Q-200903

F0001-0184

Z104473498

Microorganism:

Yes

IUPAC name

cyclohexanol

SMILES

C1CCC(CC1)O

Inchi

InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2

Formula

C₆H₁₂O

PubChem ID

7966

Molweight

100.16

LogP

1.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols

CHEBI-ID

18099

Supernatural-ID

SN0132264

mVOC Specific Details

Boiling Point

Degree	Reference
161.84 °C peer reviewed

Volatilization

The Henry's Law constant for cyclohexanol is 4.40X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that cyclohexanol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 8.4 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 64 days(SRC). Cyclohexanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Cyclohexanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.657 mm Hg(3).
Literature: (1) Altschuh JR et al; Chemosphere 39: 1871-87 (1999) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1998)

Soil Adsorption

The Koc of cyclohexanol is estimated as 11(SRC), using a log Kow of 1.23(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that cyclohexanol is expected to have very high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 24 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.0. Jan, 2009. Available from, as of March 29, 2010: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm. (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.657 mm Hg at 25 deg C	Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1998.

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000033

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001811

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003602

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006564

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Fluorescens	Inhibition of mycelium growth and spore germination	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	Inhibition of mycelium growth and spore germination	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	Inhibition of mycelium growth and spore germination	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	Inhibition of mycelium growth and spore germination	NA	Fernando et al. 2005
Eukaryota	Tuber Indicum	n/a	NA	Splivallo et al. 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no
Eukaryota	Tuber Indicum	n/a	n/a	no

Decan-1-ol

Mass-Spectra

Compound Details

Synonymous names

1-DECANOL

Decan-1-ol

Decyl alcohol

112-30-1

Decanol

n-Decyl alcohol

n-Decanol

Capric alcohol

Nonylcarbinol

Antak

Caprinic alcohol

Royaltac

n-Decan-1-ol

Agent 504

Alcohol C-10

Primary decyl alcohol

Alfol 10

n-Decatyl alcohol

Epal 10

Royaltac M-2

Royaltac-85

Decylic alcohol

Sipol L10

1-Hydroxydecane

Lorol 22

Dytol S-91

Alcohol C10

Decanol (VAN)

Kalcohl 10H

C 10 alcohol

DECYL, N- ALCOHOL

Conol 10N

Epal 810

Nacol 10-99

85566-12-7

FEMA No. 2365

T-148

36729-58-5

NSC 406313

Decanol-(1)

Lorol C10

MFCD00004747

DTXSID7021946

CHEBI:28903

89V4LX791F

NSC406313

NSC-406313

n-Nonylcarbinol

Sprout-Off

1-Decanol, >=98%

C10 alcohol

DTXCID501946

1-Decanol (natural)

Kalcohl 1098

Alfol 810

Caswell No. 275A

Emtrol 1630B

Contak

Delete

FEMA Number 2365

CAS-112-30-1

DE1

CCRIS 654

DECYLALCOHOL

HSDB 1072

Emtrol 1601

Tobacco sucker control agent 148

Tobacco sucker control agent 504

T-148 (VAN)

EINECS 203-956-9

EINECS 287-621-2

EPA Pesticide Chemical Code 079038

BRN 1735221

Nonylcacarbinol

Panorama

n-decylalcohol

Nonyl acarbinol

UNII-6X61I5U3A4

UNII-89V4LX791F

AI3-02173

?Decyl alcohol

T 148

Decyl n- alcohol

EINECS 253-173-1

66455-17-2

ALFOL 10 ALCOHOL

1-Decanol n-Decyl alcohol

1-Decanol; Capric alcohol

1-DECANOL [FHFI]

1-DECANOL [HSDB]

EC 203-956-9

DECYL ALCOHOL [FCC]

SCHEMBL21645

DECYL ALCOHOL [INCI]

4-01-00-01815 (Beilstein Handbook Reference)

BIDD:ER0304

CHEMBL25363

N-DECYL ALCOHOL [MI]

1-Decanol, analytical standard

WLN: Q10

1-decanol (ACD/Name 4.0)

NACOL 10-99 ALCOHOL

CAPRIC ALCOHOL [USP-RS]

BDBM36280

6X61I5U3A4

Tox21_202186

Tox21_300078

LMFA05000062

STL280520

1-Decanol, >=98%, FCC, FG

AKOS000120014

MCULE-7579570663

NCGC00163764-01

NCGC00163764-02

NCGC00163764-03

NCGC00163764-04

NCGC00254141-01

NCGC00259735-01

AS-56505

1-Decanol, Selectophore(TM), >=98.0%

D0031

NS00007063

EN300-19920

C01633

Q47118

A802549

J-002747

F0001-0257

476960DD-B0CE-4D91-B27C-A9490A89B065

Capric alcohol, United States Pharmacopeia (USP) Reference Standard

InChI=1/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H

64641-46-9

70084-71-8

Microorganism:

Yes

IUPAC name

decan-1-ol

SMILES

CCCCCCCCCCO

Inchi

InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3

Formula

C₁₀H₂₂O

PubChem ID

8174

Molweight

158.28

LogP

4.6

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols

CHEBI-ID

28903

Supernatural-ID

SN0237188

mVOC Specific Details

Boiling Point

Degree	Reference
229 °C peer reviewed

Volatilization

The Henry's Law constant for 1-decanol is reported as 4.78X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 1-decanol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 27 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 12 days(SRC). 1-Decanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Decanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 8.51X10-3 mm Hg(3).
Literature: (1) Yaws CL et al; Waste Manag 17: 541-7 (1997) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals: Data Compilation. New York, NY: Hemisphere Pub Corp (1989)

Soil Adsorption

The log Koc of 1-decanol has been reported as 2.59(1). According to a classification scheme(2), this log Koc value suggests that 1-decanol is expected to have moderate mobility in soil.
Literature: (1) Schuurmann G et al; Environ Sci Technol 40:7005-11 (2006) (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.00851 mm Hg at 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989., p. 4630

MS-Links

MS-MS Spectrum 2491 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 181325

MS-MS Spectrum 6116 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 181324

MS-MS Spectrum 179000

MS-MS Spectrum 181323

MS-MS Spectrum 178998

MS-MS Spectrum 6114 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 6115 - CI-B (HITACHI M-80) Positive

MS-MS Spectrum 2490 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 6117 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 178999

MS-MS Spectrum 2492 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

1D-NMR-Links

1D NMR Spectrum 4063

1D NMR Spectrum 3799

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001331

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005208

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006862

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007314

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Escherichia Coli	NA	NA	Kunze et al. 2013
Prokaryota	Escherichia Coli	NA	NA	Hamilton-Kemp et al. 2005
Prokaryota	Escherichia Coli	NA	NA	Fitzgerald et al. 2021
Eukaryota	Aspergillus Versicolor		wild strains	Schleibinger et al. 2005
Eukaryota	Aspergillus Flavus		ITEM collection of CNR-ISPA (Research National Council of Italy - Institute of Sciences of Food Production) in Bari, Italy	Josselin et al. 2021
Prokaryota	Bacillus Mycoides	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Serratia Fonticola	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Eukaryota	Candida Albicans		ATCC MYA-2876, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Glabrata		ATCC 90030, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Tropicalis		ATCC 750, American Type Culture Collection	Costa et al. 2020
Prokaryota	Escherichia Coli		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Microbacterium Paraoxydans	antifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)	leaves of tomato plants (Elpida F1, Enza Zaden) with symptoms of Gray leaf spot	López et al. 2021
Prokaryota	Escherichia Coli		Swedish Institute for Communicable Disease Control (SMI), Stockholm, Sweden	Sousa et al. 2023
Prokaryota	Serratia Proteamaculans	n/a	NA	Weise et al. 2014
Prokaryota	Serratia Odorifera	n/a	NA	Weise et al. 2014
Prokaryota	Serratia Plymuthica	n/a	NA	Weise et al. 2014
Prokaryota	Serratia Marcescens	n/a	NA	Weise et al. 2014
Prokaryota	Escherichia Coli	n/a	NA	Tait et al. 2014
Prokaryota	Klebsiella Pneumoniae	n/a	NA	Tait et al. 2014
Prokaryota	Staphylococcus Aureus	n/a	NA	Tait et al. 2014
Prokaryota	Citrobacter Freundii		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Enterobacter Aerogenes		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Enterobacter Cloacae		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Escherichia Coli		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Salmonella Typhimurium		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Salmonella Paratyphi		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Shigella Sonnei		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Leuconostoc Mesenteroides		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Prokaryota	Clostridium Difficile		outbreak 2006 UK	Rees et al. 2016
Eukaryota	Lasiodiplodia Pseudotheobromae		NA	Oliveira et al. 2015
Prokaryota	Pseudomonas Fluorescens	Inhibition of mycelium growth and spore germination	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	Inhibition of mycelium growth and spore germination	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	Inhibition of mycelium growth and spore germination	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	Inhibition of mycelium growth and spore germination	NA	Fernando et al. 2005
Prokaryota	Salmonella Enteritidis	n/a	NA	Arnold and Senter 1998
Prokaryota	Listeria Monocytogenes	n/a	NA	Arnold and Senter 1998
Prokaryota	Enterobacter Cloacae	n/a	NA	Arnold and Senter 1998
Prokaryota	Bacillus Subtilis	antibacterial	soil Malaysia and Tibet, China General Microbial culture center CGMCC	Xie et al. 2018
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021
Eukaryota	Saccharomyces Eubayanus	NA	NA	Mardones et al. 2022
Prokaryota	Bacillus Thuringiensis			Koilybayeva et al. 2023
Eukaryota	Cyberlindnera Fabianii			Ma et al. 2023
Prokaryota	Lactobacillus Plantarum			Ma et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Escherichia Coli	LB	MCC-IMS	no
Prokaryota	Escherichia Coli	tryptic soy broth	SPME/GC-FID	no
Prokaryota	Escherichia Coli	TSB	SPME/GC-MS	no
Prokaryota	Escherichia Coli	BHI	SPME/GC-MS	no
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Eukaryota	Aspergillus Versicolor	ingrain (woodchip)	SIM/GCMS / Tenax	no
Eukaryota	Aspergillus Flavus	SNA media	SPME/GC-MS	no
Prokaryota	Bacillus Mycoides	TSB media, MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Prokaryota	Serratia Fonticola	TSB media, MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Eukaryota	Candida Albicans	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Glabrata	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Tropicalis	YGC media	HS-SPME/GC-GC-ToFMS	no
Prokaryota	Escherichia Coli	TSB media	HS-SPME/GC-MS	no
Prokaryota	Microbacterium Paraoxydans	TYB media	GC-MS	no
Prokaryota	Escherichia Coli	LB media	HS-SPME/GC-MS	no
Prokaryota	Serratia Proteamaculans	NBII	Headspace trapping/ GC-MS	no
Prokaryota	Serratia Odorifera	NBII	Headspace trapping/ GC-MS	no
Prokaryota	Serratia Plymuthica	NBII	Headspace trapping/ GC-MS	no
Prokaryota	Serratia Marcescens	NBII	Headspace trapping/ GC-MS	no
Prokaryota	Escherichia Coli	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column	no
Prokaryota	Klebsiella Pneumoniae	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column	no
Prokaryota	Staphylococcus Aureus	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column	no
Prokaryota	Citrobacter Freundii	TS broth	GC-MS SPME	yes
Prokaryota	Enterobacter Aerogenes	TS broth	GC-MS SPME	yes
Prokaryota	Enterobacter Cloacae	TS broth	GC-MS SPME	yes
Prokaryota	Escherichia Coli	TS broth	GC-MS SPME	yes
Prokaryota	Salmonella Typhimurium	TS broth	GC-MS SPME	yes
Prokaryota	Salmonella Paratyphi	TS broth	GC-MS SPME	yes
Prokaryota	Shigella Sonnei	TS broth	GC-MS SPME	yes
Prokaryota	Leuconostoc Mesenteroides	TS broth	GC-MS SPME	yes
Prokaryota	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes
Eukaryota	Lasiodiplodia Pseudotheobromae			no
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no
Prokaryota	Salmonella Enteritidis		HS-SPME/GC-MS	no
Prokaryota	Listeria Monocytogenes		HS-SPME/GC-MS	no
Prokaryota	Enterobacter Cloacae		HS-SPME/GC-MS	no
Prokaryota	Bacillus Subtilis	LB	SPME-GC-MS	yes
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no
Eukaryota	Saccharomyces Eubayanus	YPD agar media (yeast extract 1%, peptone 2%, glucose 2% and agar 2%)	HS‐SPME‐GC‐MS	no
Prokaryota	Bacillus Thuringiensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
Eukaryota	Cyberlindnera Fabianii	tuna cooking liquid	HS-SPME-GC/MS	no
Prokaryota	Lactobacillus Plantarum	tuna cooking liquid	HS-SPME-GC/MS	no

Heptadecan-1-ol

Mass-Spectra

Compound Details

Synonymous names

1-Heptadecanol

Heptadecan-1-ol

1454-85-9

Heptadecanol

HEPTADECYL ALCOHOL

n-Heptadecanol

1-Hydroxyheptadecane

MFCD00002822

N3IL85TMCX

CHEBI:77470

NSC-3921

52783-44-5

NSC 3921

EINECS 215-932-5

UNII-N3IL85TMCX

AI3-01234

n-Heptadecanol-1

n-heptadecyl alcohol

MARGARIC ALCOHOL

1-Heptadecanol, 98%

DSSTox_CID_8323

HEPTADECANOL, 1-

DSSTox_GSID_28323

SCHEMBL29893

CHEMBL278989

DTXSID3051460

AMY5933

NSC3921

Tox21_303960

AKOS015899030

CS-W004296

HY-W004296

NCGC00356985-01

PD171604

SY010392

1-Heptadecanol, purum, >=97.0% (GC)

CAS-67762-27-0

DB-319623

H0018

NS00021664

O11822

A884612

J-008119

Q20054528

60EE1D22-0C43-4AEE-B6F6-FBD44178F59F

Microorganism:

Yes

IUPAC name

heptadecan-1-ol

SMILES

CCCCCCCCCCCCCCCCCO

Inchi

InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3

Formula

C₁₇H₃₆O

PubChem ID

15076

Molweight

256.5

LogP

7.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols

CHEBI-ID

77470

Supernatural-ID

SN0111332

mVOC Specific Details

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007707

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Bacillus Mycoides	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Serratia Fonticola	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Pseudomonas Fluorescens	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Corrugata	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Chlororaphis	n/a	NA	Fernando et al. 2005
Prokaryota	Pseudomonas Aurantiaca	n/a	NA	Fernando et al. 2005

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Bacillus Mycoides	TSB media, MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Prokaryota	Serratia Fonticola	MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Prokaryota	Pseudomonas Fluorescens	n/a	n/a	no
Prokaryota	Pseudomonas Corrugata	n/a	n/a	no
Prokaryota	Pseudomonas Chlororaphis	n/a	n/a	no
Prokaryota	Pseudomonas Aurantiaca	n/a	n/a	no

Results for: Species: Pseudomonas corrugata Signature

Benzaldehyde

Compound Details

mVOC Specific Details

Pyrazine

Compound Details

mVOC Specific Details

Benzene-1,4-diamine

Compound Details

mVOC Specific Details

(methyltrisulfanyl)methane

Compound Details

mVOC Specific Details

1,3-benzothiazole

Compound Details

mVOC Specific Details

Nonadecane

Compound Details

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Pentadecane

Compound Details

mVOC Specific Details

4-octylbenzoic Acid

Compound Details

mVOC Specific Details

2-methylpyrazine

Compound Details

mVOC Specific Details

Undec-1-ene

Compound Details

mVOC Specific Details

Decane

Compound Details

mVOC Specific Details

Undecane

Compound Details

mVOC Specific Details

Hexadecane

Compound Details

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Dodecane

Compound Details

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Nonane

Compound Details

mVOC Specific Details

Tetradecane

Compound Details

mVOC Specific Details

2-ethylhexan-1-ol

Compound Details

mVOC Specific Details

Cyclohexanol

Compound Details

mVOC Specific Details

Decan-1-ol

Compound Details

mVOC Specific Details

Heptadecan-1-ol

Compound Details

mVOC Specific Details

Results for:
Species: Pseudomonas corrugata

Signature