Results for:
Species: Pedobacter sp.

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

Methylsulfanylmethane

Mass-Spectra

Compound Details

Synonymous names

dimethyl sulfide

Methyl sulfide

75-18-3

Methane, thiobis-

dimethyl sulphide

dimethylsulfide

Methyl thioether

Dimethylsulphide

2-Thiapropane

Dimethyl thioether

Methyl sulphide

METHYLSULFANYLMETHANE

Methylthiomethane

Dimethylsulfid

(Methylsulfanyl)methane

Methyl monosulfide

Dimethyl monosulfide

Thiobismethane

2-Thiopropane

Methanethiomethane

Thiobis(methane)

Exact-S

Sulfure de methyle

Dimethyl sulfide (natural)

dimethylsulfane

FEMA No. 2746

Methylthiomethyl radical

MFCD00008562

Methane, 1,1'-thiobis-

[SMe2]

QS3J7O7L3U

CHEBI:17437

(CH3)2S

31533-72-9

methylsulfide

Dimethylsulfid [Czech]

Sulfure de methyle [French]

HSDB 356

EINECS 200-846-2

UN1164

UNII-QS3J7O7L3U

BRN 1696847

Methylsulphide

Thiopropane

Thiobis-methane

di-methylsulfide

AI3-25274

Dimethyl sulfane

Sulfide, methyl-

(methylthio)methane

Me2S

REDUCED-DMSO

SMe2

Dimethyl sulfide, 98%

reduced dimethyl sulfoxide

(Methylsulfanyl)methane #

Dimethyl sulfide [UN1164] [Flammable liquid]

Dimethyl sulfoxide(Reduced)

EC 200-846-2

(Me)2S

Dimethyl sulfide, >=99%

4-01-00-01275 (Beilstein Handbook Reference)

CHEMBL15580

DIMETHYL SULFIDE [MI]

METHYL SULFIDE [FHFI]

DIMETHYL SULFIDE [FCC]

DIMETHYL SULFIDE [HSDB]

DTXSID9026398

S(CH3)2

Dimethyl sulfide, >=99%, FCC

Dimethyl sulfide, analytical standard

STL481894

Dimethyl sulfide, >=95.0% (GC)

AKOS009031411

MCULE-4525381422

UN 1164

Dimethyl sulfide, anhydrous, >=99.0%

InChI=1/C2H6S/c1-3-2/h1-2H

M0431

NS00005000

NS00124710

Dimethyl sulfide, puriss., >=99.0% (GC)

C00580

Dimethyl sulfide, natural, >=99%, FCC, FG

Dimethyl sulfide [UN1164] [Flammable liquid]

A838342

Dimethyl sulfide, redistilled, >=99%, FCC, FG

Q423133

Q-100810

Microorganism:

Yes

IUPAC name

methylsulfanylmethane

SMILES

CSC

Inchi

InChI=1S/C2H6S/c1-3-2/h1-2H3

Formula

C₂H₆S

PubChem ID

1068

Molweight

62.14

LogP

0.9

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

sulfides thioethers sulfur compounds

CHEBI-ID

17437

Supernatural-ID

SN0309416

mVOC Specific Details

Boiling Point

Degree	Reference
37.3 °C peer reviewed

Volatilization

The Henry's Law constant for dimethyl sulfide has been measured as 1.61X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that dimethyl sulfide 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 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)(2) is estimated as 3 days(SRC). Dimethyl sulfides's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of dimethyl sulfide from dry soil surfaces may exist(SRC) based upon a vapor pressure of 502 mm Hg(3).
Literature: (1) Gaffney, JS et al; Env Sci Tech 21: 519-23 (1987) (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. Vol 4. Design Inst Phys Prop Data, Amer Inst Chem Eng, NY, NY: Hemisphere Pub Corp (1989)

Soil Adsorption

The Koc of dimethyl sulfide is estimated as 6.3(SRC), using a water solubility of 22,000 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that dimethyl sulfide is expected to have very high mobility in soil.
Literature: (1) Suzuki T; J Comp-Aided Molec Des 5: 149-66 (1991) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.0. Jan, 2009. Available from http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm as of Oct 1, 2009. (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #Air-dried, unsterilized moist, and sterilized moist soils exposed to air initially containing 500 ppm dimethyl sulfide adsorbed an avg of 32, 308, and 10 ug dimethyl sulfide/g soil, respectively, in 15 days(1). Time required for complete sorption of dimethyl sulfide by moist soil from air initially containing 100 ppm dimethyl sulfide: soil 1 (Weller) - 1st exposure 150 min, 2nd exposure 100 min, 3rd exposure 95 min; soil 2 (Harps) - 1st exposure 45 min, 2nd exposure 24 min, 3rd exposure 19 min(1). These data suggest that moist soils have a greater tendency to adsorb dimethyl sulfide than dry soils, and that microbial activity in moist soils may be responsible for greater adsorption(1). When natural gas containing 0.5 pounds of dimethyl sulfide per million cubic feet of gas was passed through a bed of pulverized, dry, montmorillonite clay, dimethyl sulfide exhibited a fast breakthrough (2 hours) and a fast build-up rate in effluent gas (85% of influent concn 4 hours after breakthrough), suggesting that dimethyl sulfide does not adsorb to dry soils(2).
Literature: (1) Bremner JM, Banwart WL; Soil Biol Biochem 8: 79-83 (1976) (2) Williams RP; Oper Sect Proc - Am Gas Assoc pp. T29-T37 (1976)

Vapor Pressure

Pressure	Reference
502 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 8026

MS-MS Spectrum 6344 - EI-B (HITACHI M-80) Positive

MS-MS Spectrum 8024

MS-MS Spectrum 14697

MS-MS Spectrum 14696

MS-MS Spectrum 6343 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 6345 - EI-B (HITACHI M-80B) Positive

1D-NMR-Links

1D NMR Spectrum 1871 - Varian 500 MHz 1H NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005434

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005726

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008750

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Aspergillus Fumigatus	NA	NA	Chippendale et al. 2014
Prokaryota	Burkholderia Cepacia	NA	NA	Dryahina et al. 2016
Prokaryota	Escherichia Coli	NA	NA	Allardyce et al. 2006
Prokaryota	Escherichia Coli	NA	NA	Allardyce et al. 2006
Prokaryota	Neisseria Meningitidis	NA	NA	Allardyce et al. 2006
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Allardyce et al. 2006
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Allardyce et al. 2006
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Dryahina et al. 2016
Prokaryota	Staphylococcus Aureus	NA	NA	Allardyce et al. 2006
Prokaryota	Staphylococcus Aureus	NA	NA	Dryahina et al. 2016
Prokaryota	Stenotrophomonas Maltophilia	NA	NA	Dryahina et al. 2016
Prokaryota	Streptococcus Pneumoniae	NA	NA	Allardyce et al. 2006
Prokaryota	Streptococcus Pneumoniae	NA	NA	Allardyce et al. 2006
Prokaryota	Escherichia Coli	NA	NA	Hewett et al. 2020
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Bean et al. 2016
Prokaryota	Klebsiella Pneumoniae	NA	NA	Rees et al. 2016a
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Bean et al. 2012
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Davis et al. 2020
Prokaryota	Escherichia Coli	NA	NA	Dixon et al. 2022
Prokaryota	Haemophilus Influenzae	NA	NA	Filipiak et al. 2012
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Filipiak et al. 2012
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Ahmed et al. 2023
Prokaryota	Streptococcus Pneumoniae	NA	NA	Filipiak et al. 2012
Prokaryota	Mycobacterium Bovis	NA	NA	McNerney et al. 2012
Prokaryota	Enterobacter Cloacae		NA	Lawal 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
Prokaryota	Shigella Sonnei		China Center of Industrial Culture collection	Wang et al. 2018
Prokaryota	Vibrio Parahaemolyticus		China Center of Industrial Culture collection	Wang et al. 2018
Eukaryota	Fusarium Oxysporum		onion	Wang et al. 2018
Eukaryota	Fusarium Proliferatum		onion	Wang et al. 2018
Prokaryota	Pseudomonas Fluorescens	0	Medicago spp. plant rhizospheres	Hernández-León et al. 2015
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		National Collections of Industrial Food and Marine Bacteria, American Type Culture Collection	Slade et al. 2022
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
Eukaryota	Serendipita Indica		Institute of Phytopathology, Justus-Liebig-Universität, Gießen, Germany; origin: isolates from sudangrass roots growing in soil-based trap systems	Venneman et al. 2020
Eukaryota	Serendipita Williamsii		Institute of Phytopathology, Justus-Liebig-Universität, Gießen, Germany; origin: isolates from sudangrass roots growing in soil-based trap systems	Venneman et al. 2020
Prokaryota	Alpha Proteobacteria	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Gamma Proteobacteria	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Alcaligenes Faecalis	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Desulfovibrio Acrylicus	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Parasporobacterium Paucivorans	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Lactococcus Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Lactobacillus Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Clostridium Sp.	n/a	NA	Stotzky and Schenck 1976
Prokaryota	Collimonas Fungivorans	n/a	NA	Garbeva et al. 2014
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 Simonea	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Rufum	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Mesentericum	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Melanosporum	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Aestivum	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Uncinatum	n/a	France, Italy, Switzerland, the UK, Austria, Romania, and Hungary	Splivallo et al. 2012
Prokaryota	Collimonas Pratensis	n/a	NA	Garbeva et al. 2014
Prokaryota	Pseudomonas Fluorescens		NA	Cheng et al. 2016
Eukaryota	Fusarium Sp.		NA	Brock et al. 2011
Eukaryota	Penicillium Sp.		NA	Larsen 1998
Prokaryota	Pseudonocardia Thermophila	na	soil	Wilkins 1996
Prokaryota	Saccharomonospora Rectivirgula	na	soil	Wilkins 1996
Prokaryota	Streptomyces Sp.	na	breathing zone of a waste collection worker	Wilkins 1996
Prokaryota	Pseudomonas Aeruginosa	stimulates growth of Aspergillus fumigatus	na	Briard et al. 2016
Prokaryota	Serratia Plymuthica	na	maize rhizosphere, Netherlands	Garbeva et al. 2014
Prokaryota	Paenibacillus Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Ralstonia Solanacearum	na	na	Spraker et al. 2014
Eukaryota	Penicillium Commune	na	in dry-cured meat products, cheese	Sunesson et al. 1995
Prokaryota	Serratia Sp.	the results led us to propose a possible new direct long-distance mechanism of action for WT antagonistic F. oxysporum that is mediated by vocs	NA	Minerdi et al. 2009
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
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
Prokaryota	Pseudomonas Putida	na	na	Schöller et al. 1997
Eukaryota	Tuber Mesentericum	n/a	Prof. Mattia Bentivenga (UniversitÃƒÂ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Excavatum	n/a	Prof. Mattia Bentivenga (UniversitÃƒÂ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Magnatum	n/a	Prof. Mattia Bentivenga (UniversitÃƒÂ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Aestivum	n/a	Prof. Mattia Bentivenga (UniversitÃƒÂ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Brumale	n/a	Prof. Mattia Bentivenga (UniversitÃƒÂ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Melanosporum	n/a	Prof. Mattia Bentivenga (UniversitÃƒÂ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al. 2004
Prokaryota	Pseudomonas Aeruginosa		clinic	Preti et al. 2009
Prokaryota	Enterobacter Agglomerans		NA	Robacker and Lauzon 2002
Prokaryota	Clostridium Difficile	na	stool specimens, from patients infected with clostridium difficile	Kuppusami et al. 2015
Prokaryota	Clostridium Difficile	na	na	Kuppusami et al. 2015
Eukaryota	Tuber Mesentericum	None	None	March et al. 2006
Prokaryota	Serratia Sp.	NA	NA	Almeida et al. 2022
Prokaryota	Enterobacter Sp.	NA	NA	Almeida et al. 2022
Prokaryota	Escherichia Coli	NA	NA	Almeida et al. 2022
Prokaryota	Pseudomonas Segetis	NA	NA	Toral et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Aspergillus Fumigatus	BHI	GC-MS	no
Prokaryota	Burkholderia Cepacia	MHB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	NB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	BHI	SIFT-MS	no
Prokaryota	Escherichia Coli	human blood	SIFT-MS	no
Prokaryota	Escherichia Coli	BacT/ALERT FA	SIFT-MS	no
Prokaryota	Neisseria Meningitidis	human blood	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	human blood	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	BacT/ALERT FA	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	NB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	BHI	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	MHB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	human blood	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	MHB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	NB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	BHI	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	NB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	MHB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	BHI	SIFT-MS	no
Prokaryota	Streptococcus Pneumoniae	human blood	SIFT-MS	no
Prokaryota	Streptococcus Pneumoniae	BacT/ALERT FA	SIFT-MS	no
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	LB-Lennox	SPME/GC-MS	no
Prokaryota	Klebsiella Pneumoniae	human blood	SPME/GCxGC-MS	no
Prokaryota	Pseudomonas Aeruginosa	lysogeny broth	SPME/GCxGC-MS	no
Prokaryota	Pseudomonas Aeruginosa	LB broth	SPME/GCxGC-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	tryptic soy broth	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	NB	TD/GC-MS	no
Prokaryota	Streptococcus Pneumoniae	Tryptic soya	TD/GC-MS	no
Prokaryota	Mycobacterium Bovis	LG + glycerol	TD/GC-MS and SIFT-MS	no
Prokaryota	Enterobacter Cloacae	Levine EMB agar (LEA) (Fluka Analytical, UK)	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
Prokaryota	Shigella Sonnei	Sodium chloride broth	SPME, GC-MS	no
Prokaryota	Vibrio Parahaemolyticus	Sodium chloride broth	SPME, GC-MS	no
Eukaryota	Fusarium Oxysporum	Liquid onion extract medium (LOM)	SPME, GC-MS	yes
Eukaryota	Fusarium Proliferatum	Liquid onion extract medium (LOM)	SPME, GC-MS	yes
Prokaryota	Pseudomonas Fluorescens	Nutrient Agar	SPME-GC-MS	no
Prokaryota	Pseudomonas Sp.	LB media, DYGS media, ANGLE media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TS agar/blood agar	HS-SPME/GC-MS	no
Eukaryota	Tuber Magnatum		GC-MS-O	no
Eukaryota	Serendipita Indica	PD agar	PTR-TOF-MS	no
Eukaryota	Serendipita Williamsii	PD agar	PTR-TOF-MS	no
Prokaryota	Alpha Proteobacteria	n/a	n/a	no
Prokaryota	Gamma Proteobacteria	n/a	n/a	no
Prokaryota	Alcaligenes Faecalis	n/a	n/a	no
Prokaryota	Desulfovibrio Acrylicus	n/a	n/a	no
Prokaryota	Parasporobacterium Paucivorans	n/a	n/a	no
Prokaryota	Lactococcus Sp.	n/a	n/a	no
Prokaryota	Lactobacillus Sp.	n/a	n/a	no
Prokaryota	Clostridium Sp.	n/a	n/a	no
Prokaryota	Collimonas Fungivorans	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Eukaryota	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Simonea	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Rufum	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Mesentericum	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Melanosporum	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Aestivum	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Uncinatum	n/a	SPME-GC-MS	no
Prokaryota	Collimonas Pratensis	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Prokaryota	Pseudomonas Fluorescens	Kings B + rif,+kann; PDA	GC-Q-TOF-MS	no
Eukaryota	Fusarium Sp.			no
Eukaryota	Penicillium Sp.			no
Prokaryota	Pseudonocardia Thermophila	Nutrient agar CM3	GC/MS	no
Prokaryota	Saccharomonospora Rectivirgula	Nutrient agar CM3	GC/MS	no
Prokaryota	Streptomyces Sp.	Nutrient agar CM3 + 50mg/l actidione	GC/MS	no
Prokaryota	Pseudomonas Aeruginosa	minimal medium/ Brian medium	SPME-GC/MS	no
Prokaryota	Serratia Plymuthica	sand containing artificial root exudates	GC/MS	no
Prokaryota	Paenibacillus Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Ralstonia Solanacearum	Casamino Acid Peptone Glucose agar	SPME-GC/MS	no
Eukaryota	Penicillium Commune	MEA	GC/MS	no
Prokaryota	Serratia Sp.	LB medium	SPME/GC-MS	no
Eukaryota	Tuber Aestivum	n/a	Gas chromatography-olfactometry (GC-O)	no
Eukaryota	Tuber Melanosporum	n/a	Gas chromatography-olfactometry (GC-O)	no
Prokaryota	Pseudomonas Putida	AB medium + 1% citrate or 0,02% citrate or 1% glucose +1% casaminoacid	GC-FID,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 Brumale	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Melanosporum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Prokaryota	Pseudomonas Aeruginosa	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Prokaryota	Enterobacter Agglomerans			no
Prokaryota	Clostridium Difficile	brain heart infusion agar with 7% horse blood	PTR-ToF-MS	no
Eukaryota	Tuber Mesentericum	None	Pressure balanced head-space sampling and GC/TOF-MS	no
Prokaryota	Serratia 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
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
Prokaryota	Escherichia Coli	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
Prokaryota	Pseudomonas Segetis	MOLP	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

Octylcyclohexane

Mass-Spectra

Compound Details

Synonymous names

n-Octylcyclohexane

Octylcyclohexane

1795-15-9

Cyclohexane, octyl-

1-CYCLOHEXYLOCTANE

Octane, 1-cyclohexyl-

WN5PG18MPD

NSC-174942

EINECS 217-271-8

NSC174942

NSC 174942

Cyclohexane, n-octyl-

UNII-WN5PG18MPD

DTXSID3061972

CHEBI:207969

BAA79515

MFCD00039464

AKOS030574082

AS-47896

DB-044367

CS-0205156

NS00021767

O0138

F16716

Microorganism:

Yes

IUPAC name

octylcyclohexane

SMILES

CCCCCCCCC1CCCCC1

Inchi

InChI=1S/C14H28/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h14H,2-13H2,1H3

Formula

C₁₄H₂₈

PubChem ID

15712

Molweight

196.37

LogP

7.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

cycloalkanes saturated hydrocarbons

CHEBI-ID

207969

Supernatural-ID

SN0081534

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Collimonas Fungivorans	n/a	NA	Garbeva et al. 2014
Prokaryota	Collimonas Pratensis	n/a	NA	Garbeva et al. 2014
Prokaryota	Serratia Plymuthica	na	maize rhizosphere, Netherlands	Garbeva et al. 2014
Prokaryota	Paenibacillus Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Collimonas Fungivorans	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Prokaryota	Collimonas Pratensis	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Prokaryota	Serratia Plymuthica	sand containing artificial root exudates	GC/MS	no
Prokaryota	Paenibacillus Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no

Methyl (Z)-N-hydroxybenzenecarboximidate

Compound Details

Synonymous names

Oxime-, methoxy-phenyl-_

67160-14-9

Methyl N-hydroxybenzimidate

SCHEMBL8530447

HUYDCTLGGLCUTE-HJWRWDBZSA-N

Methyl N-hydroxybenzenecarboximidoate #

methyl (z)-N-hydroxybenzenecarboximidate

Benzenecarboximidic acid, N-hydroxy-, methyl ester

Microorganism:

Yes

IUPAC name

methyl (Z)-N-hydroxybenzenecarboximidate

SMILES

COC(=NO)C1=CC=CC=C1

Inchi

InChI=1S/C8H9NO2/c1-11-8(9-10)7-5-3-2-4-6-7/h2-6,10H,1H3/b9-8-

Formula

C₈H₉NO₂

PubChem ID

9602988

Molweight

151.16

LogP

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ethers aromatic compounds nitrogen compounds benzenoids oximes

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Bacillus Subtilis		NA	Gao et al. 2018
Prokaryota	Acinetobacter Radioresistens		NA	Timm et al. 2018
Prokaryota	Staphylococcus Epidermidis		NA	Timm et al. 2018
Prokaryota	Pseudomonas Aeruginosa		NA	Timm 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
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		NA	Celeiro et al. 2020
Prokaryota	Bacillus Amyloliquefaciens		Agriculture University of Nanjing, China	Tahir et al. 2017
Prokaryota	Shewanella Algae	na	sea sediment in east China coast	Gong et al. 2015
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Eukaryota	Ascocoryne Sarcoides	n/a	NA	Mallette et al. 2012
Eukaryota	Zygosaccharomyces Rouxii	NA	NA	Pei et al. 2022
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021
Prokaryota	Bacillus Thuringiensis			Koilybayeva et al. 2023
Prokaryota	Bacillus Toyonensis			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

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Bacillus Subtilis	Luria-Bertani (LB) agar	HS / SPME / GC-MS	no
Prokaryota	Acinetobacter Radioresistens	MOPS glucose	SPME, GC-MS	no
Prokaryota	Staphylococcus Epidermidis	TSA	SPME, GC-MS	no
Prokaryota	Staphylococcus Epidermidis	MOPS glucose+EZ	SPME, GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	MOPS glucose+EZ	SPME, GC-MS	no
Eukaryota	Fusarium Acuminatum	Malt extract	SPME, GC-MS	no
Eukaryota	Fusarium Oxysporum	Malt extract	SPME, GC-MS	no
Prokaryota	Pseudomonas Sp.	ANGLE media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Sp.	LB media, ANGLE media	HS-SPME/GC-MS	no
Prokaryota	Escherichia Coli		SPME/GC-MS	no
Prokaryota	Bacillus Amyloliquefaciens	LB	SPME-GC-MS	no
Prokaryota	Shewanella Algae	NA medium	SPME-GC/MS	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no
Eukaryota	Ascocoryne Sarcoides	Minimal medium	PTR-MS and SPME GC-MS	no
Eukaryota	Zygosaccharomyces Rouxii	YPD medium	GC-MS	no
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with 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
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 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

Hexanoic Acid

Compound Details

Synonymous names

SCHEMBL4619316

Microorganism:

Yes

IUPAC name

hexanoic acid

SMILES

CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O

Inchi

InChI=1S/3C6H12O2/c3*1-2-3-4-5-6(7)8/h3*2-5H2,1H3,(H,7,8)

Formula

C₁₈H₃₆O₆

PubChem ID

87701314

Molweight

348.5

LogP

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids carboxylic acids organic acids

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Paenibacillus Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Paenibacillus Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no

Phenylsulfanylbenzene

Mass-Spectra

Compound Details

Synonymous names

Diphenyl sulfide

Phenyl sulfide

139-66-2

Diphenyl sulphide

Benzene, 1,1'-thiobis-

DIPHENYLSULFANE

Diphenyl thioether

Diphenylmercaptan

Phenylthiobenzene

Diphenylsulfide

Diphenylthiamethane

Diphenyl monosulfide

Sulfide, diphenyl

Diphenylsulphide

1,1'-Thiobis(benzene)

(Phenylsulfanyl)benzene

1,1'-sulfanediyldibenzene

NSC 4568

PHENYLSULFIDE

1,1'-thiodibenzene

MFCD00003064

B5P3Y93MNR

DTXSID8044383

CHEBI:38959

NSC-4568

phenylsulfanylbenzene

EINECS 205-371-4

UNII-B5P3Y93MNR

phenyl-sulfide

phenyl thioether

AI3-10564

Benzene,1'-thiobis-

Ph2S

SULFIDE,DIPHENYL

Diphenyl sulfide, 98%

WLN: RSR

(Phenylsulfanyl)benzene #

SCHEMBL452

1,1'-THIOBISBENZENE

DIPHENYL SULFIDE [MI]

CHEMBL219876

Phenyl sulfide, glass distilled

DTXCID6024383

NSC4568

Tox21_302182

STL481899

AKOS000119955

CS-W016890

MCULE-3554308551

NCGC00255977-01

AS-56727

CAS-139-66-2

NS00020475

P0230

EN300-21563

D70243

Diphenyl sulfide, PESTANAL(R), analytical standard

Q-201557

Q5806959

Z104501894

InChI=1/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10

Microorganism:

Yes

IUPAC name

phenylsulfanylbenzene

SMILES

C1=CC=C(C=C1)SC2=CC=CC=C2

Inchi

InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

Formula

C₁₂H₁₀S

PubChem ID

8766

Molweight

186.27

LogP

4.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzenoids sulfides sulfur compounds aromatic compounds

CHEBI-ID

38959

Supernatural-ID

SN0215345

mVOC Specific Details

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005878

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005931

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006775

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
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
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	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
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
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	yes
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no

2-methylbuta-1,3-diene

Mass-Spectra

Compound Details

Synonymous names

ISOPRENE

78-79-5

2-Methyl-1,3-butadiene

2-Methylbuta-1,3-diene

Isopentadiene

2-Methylbutadiene

2-Methyldivinyl

1,3-Butadiene, 2-methyl-

beta-Methylbivinyl

isopreno

isoterpene

Isopren

3-Methyl-1,3-butadiene

CH2=C(CH3)CH=CH2

.beta.-Methylbivinyl

NSC 9237

Naturalrubber

CCRIS 6253

HSDB 620

EINECS 201-143-3

UNII-0A62964IBU

9003-31-0

9006-04-6

DTXSID2020761

NATURAL RUBBER

CHEBI:35194

0A62964IBU

NSC-9237

DTXCID20761

NSC9237

EC 201-143-3

ISOPRENE (IARC)

ISOPRENE [IARC]

Rubber, natural

UN1218

Caoutchouc

Elastomers

Ebonite

Heveaplus

Impervia

Rubber

Latex particles

Nafka

Natural latex

India rubber

Nafka kristalgom

Dynatex LA

Dynatex GTZ

Thiokol NVT

LATZ latex

2-methyl-butadiene

Isoprene, inhibited

Harub 5LV

Heveacrumb SMR 5L

2-methyl-1

Lorival R 25

Hartex 102HR

Cartex 600

Fultite FB 010K

Fultite FB 520

Hartex 103

Fultite FB 3001

Iotex C 60

Isoprene, >=99%

Kagetex FA 2005

ISOPRENE [HSDB]

E 218 (rubber)

Mitsuwa RC paper Cement

ISOPRENE [MI]

Defo 700

Elastic materials, rubber

UNII-2LQ0UUW8IN

Lotol L 9241

2LQ0UUW8IN

Be Be Tex 1223

bmse000844

Defo 1000

ISNA 5

2-methyl-buta-1,3-diene

AMA 7

CSV 1

Isoprene, analytical standard

Mar DR 1135

68877-32-7

UN 1218 (Salt/Mix)

DRC 60

CHEMBL1566132

Isoprene (Stabilized with TBC)

WLN: 1UY1&1U1

HSDB 6772

DTXSID60185761

GLN 200

GNL 150

Isoprene (1 mg/mL in Methanol)

JLX 105

JLX 113

KDP 150

CV 50

CV 60

IR 25

IR 68

AMY37001

EINECS 232-689-0

Tox21_200067

5L-TP0203

CS 700

HC 106

MFCD00008600

AKOS000119971

CCG-266006

FB 3001

CAS-78-79-5

NCGC00091078-01

NCGC00091078-02

NCGC00257621-01

PD088096

I0160

NS00001388

EN300-19669

Q271943

Isoprene, inhibited [UN1218] [Flammable liquid]

J-509898

InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H

Z104474660

Isoprene, 99%, contains <1000 ppm p-tert-butylcatechol as inhibitor

26796-44-1

9041-65-0

Microorganism:

Yes

IUPAC name

2-methylbuta-1,3-diene

SMILES

CC(=C)C=C

Inchi

InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3

Formula

C₅H₈

PubChem ID

6557

Molweight

68.12

LogP

2.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alkadienes alkenes

CHEBI-ID

35194

Supernatural-ID

SN0333145

mVOC Specific Details

Boiling Point

Degree	Reference
34.067 °C peer reviewed

Volatilization

The Henry's Law constant for isoprene is estimated as 0.077 atm-cu m/mole(SRC) derived from its vapor pressure, 550 mm Hg(1), and water solubility, 642 mg/L(2). This Henry's Law constant indicates that isoprene 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 2.4 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 3.3 days(SRC). Isoprene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of isoprene from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Zwolinski BJ, Wilhoit RC; Handbook of Vapor Pressures and Heats of Formation of Hydrocarbons and Related Compounds. API44-TRC101 College Station, TX: Thermodynamics Res Ctr p. 48 (1971) (2) McAuliffe C; J Phys Chem 70: 1267-75 (1966) (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

The Koc of isoprene is estimated as 61(SRC), using a log Kow of 2.42(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that isoprene is expected to have high mobility in soil.
Literature: (1) Chemicals Inspection and Testing Institute. Japan Chemical Industry Ecology - Toxicology and Information Center. ISBN 4-89074-101-1 (1992) (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: 17-28 (1983)

Vapor Pressure

Pressure	Reference
550 mm Hg at 25 deg C	Zwolinski BJ, Wilhoit RC; Handbook of Vapor Pressures and Heats of Vaporization of Hydrocarbons and Related Compounds. API44-TRC101 College Station, TX: Thermodynamics Res Ctr p. 48 (1971)

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006764

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008933

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Burkholderia Cepacia	NA	NA	Dryahina et al. 2016
Prokaryota	Enterococcus Faecalis	NA	NA	Thorn et al. 2011
Prokaryota	Escherichia Coli	NA	NA	Thorn et al. 2011
Prokaryota	Proteus Mirabilis	NA	NA	Thorn et al. 2011
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Thorn et al. 2011
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
Eukaryota	Aspergillus Fumigatus	NA	NA	Heddergott et al. 2014
Prokaryota	Escherichia Coli	NA	NA	Kuzma et al. 1995
Prokaryota	Escherichia Coli	NA	NA	Boots et al. 2014
Prokaryota	Haemophilus Influenzae	NA	NA	Filipiak et al. 2012
Prokaryota	Klebsiella Pneumoniae	NA	NA	Boots et al. 2014
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Kuzma et al. 1995
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Boots et al. 2014
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Filipiak et al. 2012
Prokaryota	Bacillus Subtilis	growth stimulation effects on Solanum tuberosum tubers (potato) and Zea mays seeds (maize)	NA	Mülner et al. 2020
Prokaryota	Bacillus Atrophaeus		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Mülner et al. 2020
Prokaryota	Bacillus Velezensis		NA	Mülner et al. 2020
Prokaryota	Bacillus Pumilus		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Mülner et al. 2020
Prokaryota	Bacillus Pumilus		NA	Mülner et al. 2020
Eukaryota	Chaetomium Indicum		NA	Moisan et al. 2021
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Eukaryota	Tuber Mesentericum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Borchii	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
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	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 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 Murinus	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Thermoviolaceus	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Bacillus Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Pseudonocardia Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Saccharomonospora Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Thermoactinomyces Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Thermomonospora Sp.	n/a	NA	Schulz and Dickschat 2007
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 Putida	protection against heat stress, stabilizes cell membranes in response to heat stress	na	Schöller et al. 1997
Prokaryota	Pseudomonas Fluorescens	protection against heat stress, stabilizes cell membranes in response to heat stress	soil, water, plants	Schöller et al. 1997
Prokaryota	Pseudomonas Aeruginosa	protection against heat stress, stabilizes cell membranes in response to heat stress	soil, water, skin flora	Schöller et al. 1997
Prokaryota	Serratia Liquefaciens	protection against heat stress, stabilizes cell membranes in response to heat stress	soil, water, plants; digestive tracts of rodents, insects, fish, humans	Schöller et al. 1997
Prokaryota	Enterobacter Cloacae	protection against heat stress, stabilizes cell membranes in response to heat stress	ubiquitary,intestinal	Schöller et al. 1997
Prokaryota	Pseudonocardia Thermophila	protection against heat stress, stabilizes cell membranes in response to heat stress	soil	Wilkins 1996
Prokaryota	Saccharomonospora Rectivirgula	protection against heat stress, stabilizes cell membranes in response to heat stress	soil	Wilkins 1996
Prokaryota	Saccharomonospora Viridis	protection against heat stress, stabilizes cell membranes in response to heat stress	soil	Wilkins 1996
Prokaryota	Thermoactinomyces Vulgaris	protection against heat stress, stabilizes cell membranes in response to heat stress	soil	Wilkins 1996
Prokaryota	Thermomonospora Fusca	protection against heat stress, stabilizes cell membranes in response to heat stress	soil	Wilkins 1996
Prokaryota	Streptomyces Griseus	protection against heat stress, stabilizes cell membranes in response to heat stress	soil	Wilkins 1996
Prokaryota	Streptomyces Sp.	protection against heat stress, stabilizes cell membranes in response to heat stress	breathing zone of a waste collection worker	Wilkins 1996

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Burkholderia Cepacia	NB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	MHB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	BHI	SIFT-MS	no
Prokaryota	Enterococcus Faecalis	TYE	SIFT-MS	no
Prokaryota	Escherichia Coli	TYE	SIFT-MS	no
Prokaryota	Proteus Mirabilis	TYE	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	TYE	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	BHI	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	NB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	MHB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	BHI	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	NB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	MHB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	BHI	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	NB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	MHB	SIFT-MS	no
Eukaryota	Aspergillus Fumigatus	Brian	SPME/GC-MS	no
Prokaryota	Escherichia Coli	M9 minimal glucose + 1% tryptone	TD/GC-MS	no
Prokaryota	Escherichia Coli	modified Schaeffer's sporulation	TD/GC-MS	no
Prokaryota	Escherichia Coli	Luria-Bertani	TD/GC-MS	no
Prokaryota	Escherichia Coli	M9 minimal glucose	TD/GC-MS	no
Prokaryota	Escherichia Coli	Mueller–Hinton	TD/GC-MS	no
Prokaryota	Haemophilus Influenzae	Tryptic soya supp. factors X&V	TD/GC-MS	no
Prokaryota	Klebsiella Pneumoniae	Mueller–Hinton	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	modified Schaeffer's sporulation	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	M9 minimal glucose	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	M9 minimal glucose + 1% tryptone	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	Luria-Bertani	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	Mueller–Hinton	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	tryptic soy broth	TD/GC-MS	no
Prokaryota	Bacillus Subtilis	nutrient agar	HS-SPME/GC-MS	no
Prokaryota	Bacillus Atrophaeus	nutrient agar	HS-SPME/GC-MS	no
Prokaryota	Bacillus Velezensis	nutrient agar	HS-SPME/GC-MS	no
Prokaryota	Bacillus Pumilus	nutrient agar	HS-SPME/GC-MS	no
Eukaryota	Chaetomium Indicum	1/5th PDA medium	GC-MS	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no
Eukaryota	Tuber Mesentericum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Borchii	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Prokaryota	Burkholderia Sp.	TSBA	GC-Q-TOF	no
Prokaryota	Paenibacillus Sp.	TSBA	GC-Q-TOF	no
Prokaryota	Streptomyces Albidoflavus	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS	no
Prokaryota	Streptomyces Sp.	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS	no
Prokaryota	Streptomyces Rishiriensis	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS	no
Prokaryota	Streptomyces Antibioticus	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS	no
Prokaryota	Streptomyces Aureofaciens	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS	no
Prokaryota	Streptomyces Coelicolor	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS	no
Prokaryota	Streptomyces Diastatochromogenes	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS	no
Prokaryota	Streptomyces Griseus	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS	no
Prokaryota	Streptomyces Hirsutus	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS	no
Prokaryota	Streptomyces Hygroscopicus	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS	no
Prokaryota	Streptomyces Murinus	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS	no
Prokaryota	Streptomyces Thermoviolaceus	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS	no
Prokaryota	Streptomyces Sp.	n/a	n/a	no
Prokaryota	Bacillus Sp.	n/a	n/a	no
Prokaryota	Pseudonocardia Sp.	n/a	n/a	no
Prokaryota	Saccharomonospora Sp.	n/a	n/a	no
Prokaryota	Thermoactinomyces Sp.	n/a	n/a	no
Prokaryota	Thermomonospora Sp.	n/a	n/a	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 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	Serratia Liquefaciens	AB medium + 1% citrate	GC-FID,GC/MS	no
Prokaryota	Enterobacter Cloacae	AB medium + 1% citrate	GC-FID,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

Heptan-2-ol

Mass-Spectra

Compound Details

Synonymous names

2-HEPTANOL

Heptan-2-ol

543-49-7

s-Heptyl alcohol

2-Heptyl alcohol

2-Hydroxyheptane

Amyl methyl carbinol

Methyl amyl carbinol

1-Methylhexanol

Heptanol-2

(+/-)-2-Heptanol

FEMA No. 3288

NSC 2220

E12FIG07JK

DTXSID1047158

CHEBI:88815

NSC-2220

MFCD00004587

Heptyl alcohol, sec-

2-Heptanol (natural)

Amylmethylcarbinol

(2S)-2-heptanol

EINECS 208-844-3

UNII-E12FIG07JK

BRN 1719088

AI3-11263

Methylpentylcarbinol

n-Heptan-2-ol

Methyl pentyl carbinol

2-Heptanol, 98%

DL-HEPTAN-2-OL

2-HEPTANOL [MI]

2-Heptanol, >=97%

EC 208-844-3

Heptan-2-ol; 2-Heptanol

2-HEPTANOL [FHFI]

CH3(CH2)4CHOHCH3

SCHEMBL22896

3-01-00-01685 (Beilstein Handbook Reference)

CHEMBL449522

WLN: QY5&1

2-Heptanol, analytical standard

2-Heptanol, >=97%, FG

DTXCID9027158

NSC2220

NSC88869

STR03657

Tox21_302517

LMFA05000615

NSC-88869

AKOS009156443

CS-W016595

HY-W015879

2-Heptanol, purum, >=99.0% (GC)

NCGC00256893-01

CAS-543-49-7

PD164986

DB-053595

DB-240192

H0034

NS00007762

E77095

EN300-114485

A830116

A832695

J-509556

Q2720011

InChI=1/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H

52390-72-4

Microorganism:

Yes

IUPAC name

heptan-2-ol

SMILES

CCCCCC(C)O

Inchi

InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3

Formula

C₇H₁₆O

PubChem ID

10976

Molweight

116.2

LogP

2.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols

CHEBI-ID

88815

Supernatural-ID

SN0043782

mVOC Specific Details

Boiling Point

Degree	Reference
158 median

MS-Links

1D-NMR-Links

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005684

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006105

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Lu et al. 2022
Prokaryota	Mycobacterium Bovis	NA	NA	Küntzel et al. 2018
Prokaryota	Stenotrophomonas Maltophilia	antifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)	shoots of tomato plants (Elpida F1, Enza Zaden)	López et al. 2021
Prokaryota	Arthrobacter Phenanthrenivorans	antifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)	shoots of tomato plants (Elpida F1, Enza Zaden) with symptoms of Gray leaf spot	López et al. 2021
Eukaryota	Tausonia Pullulans	inhibitory and promoting effects on the growth of different microorganisms	isolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Cystofilobasidium Sp.	inhibitory and promoting effects on the growth of different microorganisms	isolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Cystofilobasidium Capitatum	inhibitory and promoting effects on the growth of different microorganisms	isolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Prokaryota	Collimonas Fungivorans	n/a	NA	Garbeva et al. 2014
Eukaryota	Aspergillus Flavus	n/a	NA	Beck et al. 2012
Eukaryota	Aspergillus Parasiticus	n/a	NA	Beck et al. 2012
Eukaryota	Aspergillus Niger	n/a	NA	Beck et al. 2012
Eukaryota	Penicillium Glabrum	n/a	NA	Beck et al. 2012
Eukaryota	Rhizopus Stolonifer	n/a	NA	Beck et al. 2012
Prokaryota	Collimonas Pratensis	n/a	NA	Garbeva et al. 2014
Prokaryota	Leuconostoc Citreum	na	goat cheese whey	Pogačić et al. 2016
Prokaryota	Serratia Plymuthica	na	maize rhizosphere, Netherlands	Garbeva et al. 2014
Prokaryota	Paenibacillus Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Eukaryota	Phoma Sp.	na	na	Naznin et al. 2014
Prokaryota	Paenibacillus Polymyxa		collection TU Graz	Rybakova et al. 2017
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Aureobasidium Pullulans	NA	NA	Mozūraitis et al. 2022
Eukaryota	Hanseniaspora Uvarum	NA	NA	Mozūraitis et al. 2022
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Mozūraitis et al. 2022

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Aeruginosa	TH medium	GC-IMS	no
Prokaryota	Mycobacterium Bovis	HEYM	NTD/GC-MS	no
Prokaryota	Stenotrophomonas Maltophilia	TYB media	GC-MS	no
Prokaryota	Arthrobacter Phenanthrenivorans	TYB media	GC-MS	no
Eukaryota	Tausonia Pullulans	artificial nectar media	GC-MS	no
Eukaryota	Cystofilobasidium Sp.	artificial nectar media	GC-MS	no
Eukaryota	Cystofilobasidium Capitatum	artificial nectar media	GC-MS	no
Prokaryota	Collimonas Fungivorans	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Eukaryota	Aspergillus Flavus	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS	no
Eukaryota	Aspergillus Parasiticus	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS	no
Eukaryota	Aspergillus Niger	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS	no
Eukaryota	Penicillium Glabrum	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS	no
Eukaryota	Rhizopus Stolonifer	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS	no
Prokaryota	Collimonas Pratensis	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Prokaryota	Leuconostoc Citreum	curd-based broth medium	GC/MS	yes
Prokaryota	Serratia Plymuthica	sand containing artificial root exudates	GC/MS	no
Prokaryota	Paenibacillus Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no
Eukaryota	Phoma Sp.	na	SPME-GC/MS	no
Prokaryota	Paenibacillus Polymyxa		GC-MS / SPME	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	Aureobasidium Pullulans	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	Metschnikowia Pulcherrima	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no

Undecan-2-ol

Mass-Spectra

Compound Details

Synonymous names

2-UNDECANOL

1653-30-1

Undecan-2-ol

2-Hendecanol

Methyl nonyl carbinol

2-Hydroxyundecane

sec-Undecyl Alcohol

FEMA No. 3246

113666-64-1

Undecylic alcohol, sec-

MFCD00021958

49PCZ1S7LY

2-Undecanol, (A+/-)-

(+)-2-Undecanol

METHYLNONYLCARBINOL

UNII-49PCZ1S7LY

DL-2-Undecanol

EINECS 216-722-6

sec-undecylic alcohol

(S)-undecan-2-ol

AI3-35680

2-UNDECANOL [FHFI]

2-Undecanol, 97%, FG

.ALPHA.-METHYLDECANOL

SCHEMBL378851

(+/-)-2-UNDECANOL

CHEMBL4633278

DTXSID2058673

CHEBI:77930

FEMA 3246

BAA65330

2-Undecanol, >=98.0% (GC)

LMFA05000621

s9453

AKOS009159106

CCG-266374

AS-76707

SY048567

HY-115684

CS-0120558

NS00047532

U0027

D92751

J-010198

Q27147537

Microorganism:

Yes

IUPAC name

undecan-2-ol

SMILES

CCCCCCCCCC(C)O

Inchi

InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3

Formula

C₁₁H₂₄O

PubChem ID

15448

Molweight

172.31

LogP

4.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols

CHEBI-ID

77930

Supernatural-ID

SN0434520

mVOC Specific Details

Boiling Point

Degree	Reference
232 median

MS-Links

MS-MS Spectrum 115011

MS-MS Spectrum 115012

MS-MS Spectrum 58979

MS-MS Spectrum 58977

MS-MS Spectrum 115013

MS-MS Spectrum 58978

1D-NMR-Links

1D NMR Spectrum 4117

1D NMR Spectrum 3850

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006864

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	Fitzgerald et al. 2021
Prokaryota	Bacillus Sp.	antifungal activity against Fusarium solani	Rhizosphere soil of avocado	Guevara-Avendaño et al. 2019
Prokaryota	Bacillus Amyloliquefaciens	Inhibition of fusarium oxysporum f.sp. Niveum	rhizosphere soils of watermelon plants	Wu et al. 2019
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	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	Bacillus Velezensis		NA	Riu et al. 2022
Prokaryota	Collimonas Fungivorans	n/a	NA	Garbeva et al. 2014
Prokaryota	Pseudomonas Fragi	n/a	NA	Ercolini et al. 2009
Prokaryota	Collimonas Pratensis	n/a	NA	Garbeva et al. 2014
Prokaryota	Serratia Plymuthica	na	maize rhizosphere, Netherlands	Garbeva et al. 2014
Prokaryota	Paenibacillus Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Stigmatella Aurantiaca	n/a	NA	Dickschat et al. 2005_5
Prokaryota	Xanthomonas Campestris	n/a	NA	Weise et al. 2012
Prokaryota	Achromobacter Sp.	NA	NA	Almeida et al. 2022
Prokaryota	Serratia Sp.	NA	NA	Almeida et al. 2022
Prokaryota	Enterobacter Sp.	NA	NA	Almeida et al. 2022
Eukaryota	Phytophthora Cinnamomi	N/A	Phytophthora cinnamomi	Qiu R et al. 2014

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Escherichia Coli	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	SPME/GC-MS	no
Prokaryota	Bacillus Sp.	LB agar	SPME-GC-MS	no
Prokaryota	Bacillus Amyloliquefaciens	modified Murashige-Skoog (MS) culture medium	SPME-GC-MS	no
Prokaryota	Pseudomonas Sp.	LB media, DYGS media	HS-SPME/GC-MS	yes
Prokaryota	Pseudomonas Sp.	DYGS media	HS-SPME/GC-MS	yes
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	Pseudomonas Aeruginosa	TSB media	HS-SPME/GC-MS	no
Prokaryota	Escherichia Coli	TSB media	HS-SPME/GC-MS	no
Prokaryota	Bacillus Velezensis	TSA media	SPME/GC-MS	no
Prokaryota	Collimonas Fungivorans	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Prokaryota	Pseudomonas Fragi	n/a	n/a	no
Prokaryota	Collimonas Pratensis	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Prokaryota	Serratia Plymuthica	sand containing artificial root exudates	GC/MS	no
Prokaryota	Paenibacillus Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Stigmatella Aurantiaca	n/a	n/a	no
Prokaryota	Xanthomonas Campestris	NBII	Closed airflow-system/GC-MS and PTR-MS	no
Prokaryota	Achromobacter 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
Prokaryota	Serratia 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
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	Phytophthora Cinnamomi	Potato Dextrose Agar,V8 juice agar	SPME/GC-MS/MS	no

Decanal

Mass-Spectra

Compound Details

Synonymous names

Decanal

Decyl aldehyde

112-31-2

Caprinaldehyde

Capraldehyde

Decanaldehyde

n-Decyl aldehyde

Capric aldehyde

1-Decanal

DECALDEHYDE

n-Decanal

n-Decaldehyde

1-Decyl aldehyde

Aldehyde C10

Decylic aldehyde

Caprinic aldehyde

C-10 aldehyde

Decanal (natural)

FEMA No. 2362

Aldehyde C-10

NSC 6087

HSDB 288

EINECS 203-957-4

UNII-31Z90Q7KQJ

BRN 1362530

31Z90Q7KQJ

DTXSID4021553

CHEBI:31457

AI3-04860

NSC-6087

DTXCID801553

NSC6087

EC 203-957-4

MFCD00007031

112-81-2

DECANAL [FHFI]

DECANAL [INCI]

DECANAL [FCC]

DECALDEHYDE [HSDB]

SCHEMBL2540

WLN: VH9

Decanal, analytical standard

N-decanal (capric aldehyde)

decanal (ACD/Name 4.0)

CHEMBL2228377

KSMVZQYAVGTKIV-UHFFFAOYSA-

Decanal, natural, >=97%, FG

Decanal, >=95%, FCC, FG

Decanal, >=98% (GC), liquid

Tox21_302656

LMFA06000052

s5376

AKOS000120018

CCG-266266

CS-W013286

HY-W012570

NCGC00256769-01

CAS-112-31-2

LS-13888

DB-041074

D0032

NS00003646

EN300-20146

F85622

A802551

Q903525

J-002749

Z104477054

InChI=1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3

Microorganism:

Yes

IUPAC name

decanal

SMILES

CCCCCCCCCC=O

Inchi

InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3

Formula

C₁₀H₂₀O

PubChem ID

8175

Molweight

156.26

LogP

3.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aldehydes

CHEBI-ID

31457

Supernatural-ID

SN0194238

mVOC Specific Details

Boiling Point

Degree	Reference
212 °C peer reviewed

Volatilization

The Henry's Law constant for decaldehyde is 1.8x10-3 atm-cu m/mole(1). This Henry's Law constant indicates that decaldehyde 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 2 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 5 days(SRC). Decaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Decaldehyde is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.103 mm Hg(3).
Literature: (1) Zhou X, Mopper K; Environ Sci Technol 24: 1482-5 (1990) (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, (1989)

Solubility

In water 0.00156 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. 739
Literature: #Soluble in ethanol, ether, acetone; slightly 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. 3-142
Literature: #Soluble in 80% alcohol, fixed oils, volatile oils, mineral oil; insoluble in glycerol
Literature: Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 371

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of decaldehyde can be estimated to be 70(SRC). According to a classification scheme(2), this estimated Koc value suggests that decaldehyde 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 20, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.103 mm Hg at 25 deg C/ from experimentally derived coefficients	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 6463 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 179988

MS-MS Spectrum 6461 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 6462 - EI-B (HP 5970) Positive

MS-MS Spectrum 182324

MS-MS Spectrum 179990

MS-MS Spectrum 6460 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 182323

MS-MS Spectrum 182322

MS-MS Spectrum 179989

1D-NMR-Links

1D NMR Spectrum 2159 - JEOL 400 MHz 1H NMR

1D NMR Spectrum 2846 - 50.18 MHz 13C NMR

1D NMR Spectrum 2048 - Bruker 600 MHz 1H NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001485

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008687

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008768

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009328

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Acinetobacter Baumannii	NA	NA	Gao et al. 2016
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	Pseudomonas Aeruginosa	NA	NA	Davis et al. 2020
Prokaryota	Escherichia Coli	NA	NA	Dixon et al. 2022
Prokaryota	Pseudomonas Azotoformans	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
Eukaryota	Trichoderma Viride		NA	Hung et al. 2013
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	Carnobacterium Divergens	n/a	NA	Ercolini et al. 2009
Prokaryota	Pseudomonas Fragi	n/a	NA	Ercolini et al. 2009
Prokaryota	Calothrix Parietina	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Calothrix Sp.	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Plectonema Notatum	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Plectonema Sp.	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Phormidium Sp.	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Tolypothrix Distorta	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Rivularia Sp.	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Rivularia Sp./Calothrix Parietina	n/a	NA	Hoeckelmann et al. 2004
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
Prokaryota	Burkholderia Hospita	n/a	NA	Blom et al. 2011
Eukaryota	Penicillium Paneum	n/a	NA	Chitarra et al. 2004
Eukaryota	Ascocoryne Sarcoides	n/a	NA	Mallette et al. 2012
Eukaryota	Trichoderma Viride	n/a	NA	Wheatley et al. 1997
Eukaryota	Trichoderma Pseudokoningii	n/a	NA	Wheatley et al. 1997
Eukaryota	Cladosporium Cladosporioides		NA	Hedlund et al. 1995
Eukaryota	Cladosporium Herbarum		NA	Hedlund et al. 1995
Eukaryota	Penicillium Spinulosum		NA	Hedlund et al. 1995
Eukaryota	Mortierella Isabellina		mor horizon of a spruce forest soil southeastern Sweden	Bengtsson et al. 1991
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
Prokaryota	Serratia Plymuthica	na	maize rhizosphere, Netherlands	Garbeva et al. 2014
Prokaryota	Collimonas Pratensis	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Paenibacillus Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Eukaryota	Ganoderma Lucidum	na	saprophytic on deciduous trees	Campos Ziegenbein et al. 2006
Eukaryota	Spongiporus Leucomallellus	na	saprophytic mostly on wet, old pines	Campos Ziegenbein et al. 2006
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	Wickerhamomyces Anomalus	NA	NA	Shi et al. 2022
Eukaryota	Saccharomyces Cerevisiae			Qin et al. 2024
Prokaryota	Bacillus Thuringiensis			Koilybayeva et al. 2023
Prokaryota	Bacillus Cereus			Koilybayeva et al. 2023
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	Acinetobacter Baumannii	BacT/ALERT SA	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	Pseudomonas Aeruginosa	LB broth	SPME/GCxGC-MS	no
Prokaryota	Escherichia Coli	LB	TD/GC-MS	no
Prokaryota	Pseudomonas Azotoformans	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
Eukaryota	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	yes
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	Carnobacterium Divergens	n/a	n/a	no
Prokaryota	Pseudomonas Fragi	n/a	n/a	no
Prokaryota	Calothrix Parietina	n/a	n/a	no
Prokaryota	Calothrix Sp.	n/a	n/a	no
Prokaryota	Plectonema Notatum	n/a	n/a	no
Prokaryota	Plectonema Sp.	n/a	n/a	no
Prokaryota	Phormidium Sp.	n/a	n/a	no
Prokaryota	Tolypothrix Distorta	n/a	n/a	no
Prokaryota	Rivularia Sp.	n/a	n/a	no
Prokaryota	Rivularia Sp./Calothrix Parietina	n/a	n/a	no
Eukaryota	Fusarium Graminearum	yeast extract sucrose agar	SPME/GC-MS	no
Eukaryota	Tuber Aestivum	n/a	n/a	no
Prokaryota	Burkholderia Hospita	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Eukaryota	Penicillium Paneum	Malt extract medium	Headspace analysis using a Fisons Instruments autosampler HS 800 (Interscience, Breda, The Netherlands) GC/MS.	no
Eukaryota	Ascocoryne Sarcoides	Minimal medium	PTR-MS and SPME GC-MS	no
Eukaryota	Trichoderma Viride	Malt extract/Low medium	GC/MS	no
Eukaryota	Trichoderma Pseudokoningii	Malt extract/Low medium	GC/MS	no
Eukaryota	Cladosporium Cladosporioides		GC-MS	no
Eukaryota	Cladosporium Herbarum		GC-MS	no
Eukaryota	Penicillium Spinulosum		GC-MS	no
Eukaryota	Mortierella Isabellina	malt extact agar	diethyl extraction, 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
Prokaryota	Serratia Plymuthica	sand containing artificial root exudates	GC/MS	no
Prokaryota	Collimonas Pratensis	sand containing artificial root exudates	GC/MS	no
Prokaryota	Paenibacillus Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no
Eukaryota	Ganoderma Lucidum	na	GC/MS	no
Eukaryota	Spongiporus Leucomallellus	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	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
Eukaryota	Saccharomyces Cerevisiae	fermentation of mulberry wine	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
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	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

Nonanal

Mass-Spectra

Compound Details

Synonymous names

NONANAL

124-19-6

1-Nonanal

Pelargonaldehyde

Nonanaldehyde

Nonyl aldehyde

Nonaldehyde

n-Nonaldehyde

Nonylic aldehyde

n-Nonanal

Nonylaldehyde

Pelargonic aldehyde

1-Nonaldehyde

Nonanoic aldehyde

Aldehyde C-9

1-Nonyl aldehyde

C-9 aldehyde

n-Nonylaldehyde

Nonoic aldehyde

NONYL ALDEHYDE,N-

FEMA No. 2782

NCI-C61018

NSC 5518

CCRIS 664

HSDB 7229

UNII-2L2WBY9K6T

EINECS 204-688-5

2L2WBY9K6T

BRN 1236701

DTXSID9021639

CHEBI:84268

AI3-04859

C9 ALDEHYDE

NSC-5518

MFCD00007030

DTXCID801639

NSC5518

EC 204-688-5

4-01-00-03352 (Beilstein Handbook Reference)

Aldehyde C9

75718-12-6

n-NONYL ALDEHYDE

non-aldehyde

?1-Nonanal

n-Nonan-1-al

C9-11 Aldehydes

C9-11-Aldehydes

Nonyl aldehyde, n-

Nonanal, 95%

NONANAL [HSDB]

NONANAL [FCC]

N-NONANAL [FHFI]

WLN: VH8

Nonanal, analytical standard

SCHEMBL22860

Nonanal, >=95%, FCC

QSPL 015

SCHEMBL8876408

CHEMBL2228376

Nonanal, natural, >=98%, FG

AMY15728

HY-N8016

EINECS 278-296-8

Tox21_303603

LMFA06000040

AKOS009158987

FS-3913

NCGC00257442-01

BP-31179

CAS-124-19-6

SY016777

DB-041769

CS-0138979

N0296

NS00008804

Aldehyde C9, Nonyl aldehyde, Pelargonaldehyde

EN300-135251

Q419668

J-005053

Microorganism:

Yes

IUPAC name

nonanal

SMILES

CCCCCCCCC=O

Inchi

InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3

Formula

C₉H₁₈O

PubChem ID

31289

Molweight

142.24

LogP

3.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aldehydes

CHEBI-ID

84268

Supernatural-ID

SN0118568

mVOC Specific Details

Boiling Point

Degree	Reference
195 °C peer reviewed

Volatilization

The Henry's Law constant for nonanal is 7.34X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that nonanal 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 2 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 5 days(SRC). Nonanal's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Nonanal is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.37 mm Hg(3) and the detectable odor.
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (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 (1989)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of nonanal can be estimated to be 40(SRC). According to a classification scheme(2), this estimated Koc value suggests that nonanal 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 22, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
3.7X10-1 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 107884

MS-MS Spectrum 174974

MS-MS Spectrum 107885

MS-MS Spectrum 174972

MS-MS Spectrum 107883

MS-MS Spectrum 174973

1D-NMR-Links

1D NMR Spectrum 3497 - JEOL 400 MHz 1H NMR

1D NMR Spectrum 3639 - Varian 25.16 MHz 13C NMR

Massbank-Links

Massbank Spectrum MSBNK-Athens_Univ-AU503001

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001484

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008211

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008685

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008767

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009327

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Escherichia Coli	NA	NA	Kunze et al. 2013
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Kunze et al. 2013
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
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
Eukaryota	Fusarium Culmorum		NA	Schmidt et al. 2018
Prokaryota	Pseudomonas Azotoformans	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	Erwinia Amylovora	enhances Arabidopsis thaliana shoot and root growth	bacterial collection of the Lab	Parmagnani et al. 2023
Eukaryota	Cystofilobasidium Capitatum	inhibitory and promoting effects on the growth of different microorganisms	isolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Mrakia Gelida	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	Trichoderma Viride		NA	Hung et al. 2013
Eukaryota	Puccinia Graminis	Probably an active stimulator of germinatinon of uredospores of Puccinia graminis.	NA	Stotzky and Schenck 1976
Eukaryota	Ganoderma Lucidum	na	saprophytic on deciduous trees	Campos Ziegenbein et al. 2006
Eukaryota	Spongiporus Leucomallellus	na	saprophytic mostly on wet, old pines	Campos Ziegenbein et al. 2006
Prokaryota	Chondromyces Crocatus	Active against the phytopathogenic fungus Sclerotinia sclerotiorum	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	Chondromyces Crocatus	n/a	NA	Schulz et al. 2004
Prokaryota	Carnobacterium Divergens	n/a	NA	Ercolini et al. 2009
Prokaryota	Pseudomonas Fragi	n/a	NA	Ercolini et al. 2009
Prokaryota	Calothrix Parietina	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Calothrix Sp.	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Plectonema Notatum	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Plectonema Sp.	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Phormidium Sp.	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Tolypothrix Distorta	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Rivularia Sp.	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Rivularia Sp./Calothrix Parietina	n/a	NA	Hoeckelmann et al. 2004
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	Penicillium Paneum	n/a	NA	Chitarra et al. 2004
Eukaryota	Ascocoryne Sarcoides	n/a	NA	Mallette et al. 2012
Eukaryota	Trichoderma Viride	n/a	NA	Wheatley et al. 1997
Prokaryota	Bacillus Pumilus	promotion of performance of Chlorella sorokiniana Shih	NA	Amavizca et al. 2017
Prokaryota	Lactobacillus Paracasei	na	Majorero cheese	Pogačić et al. 2016
Prokaryota	Serratia Plymuthica	na	maize rhizosphere, Netherlands	Garbeva et al. 2014
Prokaryota	Collimonas Pratensis	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Paenibacillus Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Eukaryota	Pleurotus Eryngii	na	na	Usami et al. 2014
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
Prokaryota	Staphylococcus Equorum	NA	NA	Toral et al. 2021
Eukaryota	Wickerhamomyces Anomalus	NA	NA	Shi 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	Saccharomyces Cerevisiae			Qin et al. 2024
Prokaryota	Bacillus Toyonensis			Koilybayeva et al. 2023
Prokaryota	Lactobacillus Plantarum			Ma et al. 2023
Eukaryota	Saccharomyces Cerevisiae			Peng et al. 2023
Prokaryota	Pediococcus Acidilactici			Mockus et al. 2024

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Escherichia Coli	LB	MCC-IMS	no
Prokaryota	Pseudomonas Aeruginosa	LB	MCC-IMS	no
Prokaryota	Burkholderia Cepacia	MHB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	BHI	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	NB	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	NB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	MHB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	BHI	SIFT-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
Eukaryota	Fusarium Culmorum	King`s B agar	UPLC-MS	no
Prokaryota	Pseudomonas Azotoformans	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	Erwinia Amylovora		SBSE/GC-MS	no
Eukaryota	Cystofilobasidium Capitatum	artificial nectar media	GC-MS	no
Eukaryota	Mrakia Gelida	artificial nectar media	GC-MS	no
Eukaryota	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	yes
Eukaryota	Puccinia Graminis	n/a	n/a	no
Eukaryota	Ganoderma Lucidum	na	GC/MS	no
Eukaryota	Spongiporus Leucomallellus	na	GC/MS	no
Prokaryota	Chondromyces Crocatus	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	Carnobacterium Divergens	n/a	n/a	no
Prokaryota	Pseudomonas Fragi	n/a	n/a	no
Prokaryota	Calothrix Parietina	n/a	n/a	no
Prokaryota	Calothrix Sp.	n/a	n/a	no
Prokaryota	Plectonema Notatum	n/a	n/a	no
Prokaryota	Plectonema Sp.	n/a	n/a	no
Prokaryota	Phormidium Sp.	n/a	n/a	no
Prokaryota	Tolypothrix Distorta	n/a	n/a	no
Prokaryota	Rivularia Sp.	n/a	n/a	no
Prokaryota	Rivularia Sp./Calothrix Parietina	n/a	n/a	no
Eukaryota	Fusarium Graminearum	yeast extract sucrose agar	SPME/GC-MS	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
Eukaryota	Penicillium Paneum	Malt extract medium	Headspace analysis using a Fisons Instruments autosampler HS 800 (Interscience, Breda, The Netherlands) GC/MS.	no
Eukaryota	Ascocoryne Sarcoides	Minimal medium	PTR-MS and SPME GC-MS	no
Eukaryota	Trichoderma Viride	Low medium	GC/MS	no
Prokaryota	Bacillus Pumilus	TSA	SPME-GC	no
Prokaryota	Lactobacillus Paracasei	curd-based broth medium	GC/MS	yes
Prokaryota	Serratia Plymuthica	sand containing artificial root exudates	GC/MS	no
Prokaryota	Collimonas Pratensis	sand containing artificial root exudates	GC/MS	no
Prokaryota	Paenibacillus Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no
Eukaryota	Pleurotus Eryngii	na	GC/MS, GC-O, AEDA	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
Prokaryota	Staphylococcus Equorum	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
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	Saccharomyces Cerevisiae	fermentation of mulberry wine	HS-SPME-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	Lactobacillus Plantarum	tuna cooking liquid	HS-SPME-GC/MS	no
Eukaryota	Saccharomyces Cerevisiae	sea buckthorn juice	HS-SPME-GC–MS/UHPLC–MS	no
Prokaryota	Pediococcus Acidilactici	lentils (Lens culinaris)	SPME/ICP-MS	no

Pentan-3-one

Mass-Spectra

Compound Details

Synonymous names

3-PENTANONE

Pentan-3-one

Diethyl ketone

96-22-0

Dimethylacetone

Methacetone

Propione

Ethyl ketone

Metacetone

Diethylcetone

DIETHYLKETONE

Pentanone-3

Ethyl propionyl

NSC 8653

9SLZ98M9NK

DEK

DTXSID6021820

CHEBI:87755

NSC-8653

Diethylcetone [French]

HSDB 5301

EINECS 202-490-3

UN1156

UNII-9SLZ98M9NK

diethylketon

di-ethyl ketone

AI3-24337

3-pentanon

3-penta none

ethyl ethyl ketone

1-pentan-3-one

1,3-Dimethylacetone

3-Pentanone, >=99%

EC 202-490-3

DIETHYL KETONE [MI]

3-PENTANONE [HSDB]

CHEMBL45315

DTXCID301820

WLN: 2V2

(C2H5)2CO

3-Pentanone, analytical standard

3-Pentanone, for HPLC, 96%

NSC8653

AMY11060

Tox21_200677

BBL027755

LMFA12000001

MFCD00009320

STL281851

AKOS000119714

MCULE-8236549739

UN 1156

CAS-96-22-0

3-Pentanone, ReagentPlus(R), >=99%

NCGC00166068-01

NCGC00166068-02

NCGC00258231-01

3-Pentanone 100 microg/mL in Acetonitrile

NS00005016

P0061

EN300-20108

Diethyl ketone [UN1156] [Flammable liquid]

3-Pentanone, ReagentPlus(R), >=99.0% (GC)

A845564

Q223112

F0001-2290

Z104476878

InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H

Microorganism:

Yes

IUPAC name

pentan-3-one

SMILES

CCC(=O)CC

Inchi

InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3

Formula

C₅H₁₀O

PubChem ID

7288

Molweight

86.13

LogP

0.9

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ketones

CHEBI-ID

87755

Supernatural-ID

SN0082847

mVOC Specific Details

Boiling Point

Degree	Reference
101.7 °C peer reviewed

Volatilization

The Henry's Law constant for diethyl ketone is 5.0X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that diethyl ketone 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 19 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 8.6 days(SRC). diethyl ketone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Diethyl ketone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 37.7 mm Hg(3).
Literature: (1) Sander R; Compilation of Henry's Law constants for Inorganic and Organic Species of Potential Importance in Environmental Chemistry. (ver. 3) (1999). Available at http://www.henrys-law.org as of Aug 30, 2007. (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. NY, NY: Hemisphere Pub Corp, (1989)

Soil Adsorption

The Koc of diethyl ketone is estimated as 82(SRC), using a log Kow of 0.99(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that diethyl ketone is expected to have 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. 14 (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: 17-28 (1983)

Vapor Pressure

Pressure	Reference
37.7 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.

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000266

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001806

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP004922

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006445

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Mycobacterium Bovis	NA	NA	Küntzel et al. 2018
Prokaryota	Sphingopyxis Litoris		isolate from the algal Chromera velia CCAP 1602/1	Koteska et al. 2023
Prokaryota	Collimonas Fungivorans	n/a	NA	Garbeva et al. 2014
Prokaryota	Thermomonospora Fusca	na	soil	Wilkins 1996
Prokaryota	Serratia Plymuthica	na	maize rhizosphere, Netherlands	Garbeva et al. 2014
Prokaryota	Collimonas Pratensis	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Paenibacillus Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Eukaryota	Cladosporium Cladosporioides	na	indoor, outdoor, on a wide range of materials	Sunesson et al. 1995
Prokaryota	Cyanobacteria Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Actinomycetes Sp.	n/a	NA	Schulz and Dickschat 2007
Eukaryota	Lentinula Edodes			Geng et al. 2024

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Mycobacterium Bovis	HEYM	NTD/GC-MS	no
Prokaryota	Sphingopyxis Litoris	marine broth agar	OSSA/GC-MS	no
Prokaryota	Collimonas Fungivorans		Headspace trapping/GC-MS	no
Prokaryota	Thermomonospora Fusca	Nutrient agar CM3	GC/MS	no
Prokaryota	Serratia Plymuthica	sand containing artificial root exudates	GC/MS	no
Prokaryota	Collimonas Pratensis	sand containing artificial root exudates	GC/MS	no
Prokaryota	Paenibacillus Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no
Eukaryota	Cladosporium Cladosporioides	DG18	GC/MS	no
Prokaryota	Cyanobacteria Sp.	n/a	n/a	no
Prokaryota	Actinomycetes Sp.	n/a	n/a	no
Eukaryota	Lentinula Edodes	Jiuqu (traditional wheat Qu)	GC-IMS	no

Pentan-2-one

Mass-Spectra

Compound Details

Synonymous names

2-Pentanone

107-87-9

PENTAN-2-ONE

METHYL PROPYL KETONE

Ethyl acetone

Pentanone

Ethylacetone

Methyl n-propyl ketone

Propyl methyl ketone

Metylopropyloketon

Methylpropyl ketone

Methyl-propyl-cetone

FEMA No. 2842

pentanone-2

NSC 5350

4-methyl-2-butanone

n-propyl methyl ketone

Methyl-n-propyl ketone

n-C3H7COCH3

DTXSID0021888

CHEBI:16472

NSC-5350

I97392I10V

DTXCID301888

2-Pentanone (natural)

FEMA Number 2842

Metylopropyloketon [Polish]

CAS-107-87-9

Methyl-propyl-cetone [French]

HSDB 158

EINECS 203-528-1

UN1249

BRN 0506058

AI3-32118

2-pentanal

UNII-I97392I10V

2-Pentanone, 90%

3bh3

EC 203-528-1

2-PENTANONE [FCC]

2-PENTANONE [FHFI]

4-01-00-03271 (Beilstein Handbook Reference)

Methyl propyl ketone [UN1249] [Flammable liquid]

CHEMBL45345

WLN: 3V1

2-Pentanone, analytical standard

FEMA 2842

NSC5350

METHYL PROPYL KETONE [MI]

AMY25524

METHYL PROPYL KETONE [HSDB]

2-Pentanone, for HPLC, 99.5%

Tox21_201670

Tox21_303016

LMFA12000003

MFCD00009400

2-Pentanone, >=98%, FCC, FG

2-Pentanone, reagent grade, >=90%

AKOS000121554

MCULE-7174095676

UN 1249

2-Pentanone, >=99.0%, natural, FG

NCGC00249095-01

NCGC00256617-01

NCGC00259219-01

2-Pentanone, ultrapure grade, >=99.5%

NS00009081

P0060

EN300-21239

C01949

A801775

Q209460

Methyl propyl ketone [UN1249] [Flammable liquid]

F0001-0145

InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H

2-Pentanone, ReagentPlus(R), >=99%, purified by redistillation

Microorganism:

Yes

IUPAC name

pentan-2-one

SMILES

CCCC(=O)C

Inchi

InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3

Formula

C₅H₁₀O

PubChem ID

7895

Molweight

86.13

LogP

0.9

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ketones

CHEBI-ID

16472

Supernatural-ID

SN0435014

mVOC Specific Details

Boiling Point

Degree	Reference
102.26 °C peer reviewed

Volatilization

The Henry's Law constant for 2-pentanone is 8.36X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 2-pentanone 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 12 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 6.6 days(SRC). 2-Pentanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Pentanone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 35.4 mm Hg(3).
Literature: (1) Shiu WY, Mackay D; J Chem Eng Data 42: 22-30 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Riddick JA et al; Organic Solvents: Physical Properties and Methods of Purification 4th ed. NY, NY: Wiley Interscience (1985)

Soil Adsorption

The Koc of 2-pentanone is estimated as 75(SRC), using a log Kow of 0.91(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-pentanone is expected to have high mobility in soil(SRC).
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. 14 (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: 17-28 (1983)

Vapor Pressure

Pressure	Reference
35.4 mm Hg at 25 deg C	Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985.

MS-Links

1D-NMR-Links

Massbank-Links

Massbank Spectrum MSBNK-EPA-ENTACT_AGILENT002123

Massbank Spectrum MSBNK-EPA-ENTACT_AGILENT002124

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000257

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001801

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006444

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009752

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Zhu et al. 2010
Prokaryota	Staphylococcus Aureus	NA	NA	Zhu et al. 2010
Prokaryota	Mycobacterium Bovis	NA	NA	Küntzel et al. 2018
Prokaryota	Escherichia Coli	NA	NA	Fitzgerald et al. 2021
Prokaryota	Escherichia Coli	NA	NA	Hewett et al. 2020
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	Klebsiella Pneumoniae	NA	NA	Rees et al. 2016a
Prokaryota	Haemophilus Influenzae	NA	NA	Filipiak et al. 2012
Prokaryota	Klebsiella Pneumoniae	NA	NA	Zechman et al. 1986
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Zechman et al. 1986
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Filipiak et al. 2012
Prokaryota	Staphylococcus Aureus	NA	NA	Zechman et al. 1986
Prokaryota	Streptococcus Pneumoniae	NA	NA	Filipiak et al. 2012
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	Pseudomonas Aeruginosa		NA	Timm et al. 2018
Prokaryota	Bacillus Subtilis		pig (Sus scrofa domesticus) carcass	Cernosek et al. 2020
Prokaryota	Ignatzschineria Indica		pig (Sus scrofa domesticus) carcass	Cernosek 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
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 Velezensis		NA	Mülner et al. 2020
Prokaryota	Staphylococcus Aureus		American Type Culture Collection	Jenkins and Bean 2020
Eukaryota	Malassezia Globosa		Fungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)	Rios-Navarro et al. 2023
Eukaryota	Malassezia Restricta		Fungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)	Rios-Navarro et al. 2023
Eukaryota	Malassezia Sympodialis		Fungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)	Rios-Navarro et al. 2023
Eukaryota	Trichoderma Viride		NA	Hung et al. 2013
Prokaryota	Serratia Sp.	n/a	NA	Bruce et al. 2004
Eukaryota	Saccharomyces Cerevisiae	n/a	NA	Bruce et al. 2004
Prokaryota	Collimonas Fungivorans	n/a	NA	Garbeva et al. 2014
Eukaryota	Aspergillus Niger	n/a	NA	Meruva et al. 2004
Eukaryota	Aspergillus Ornatus	n/a	NA	Meruva et al. 2004
Eukaryota	Penicillium Chrysogenum	n/a	NA	Meruva et al. 2004
Prokaryota	Collimonas Pratensis	n/a	NA	Garbeva et al. 2014
Prokaryota	Escherichia Coli	n/a	NA	Hettinga et al. 2008
Prokaryota	Staphylococcus Aureus	n/a	NA	Hettinga et al. 2008
Prokaryota	Streptococcus Uberis	n/a	NA	Hettinga et al. 2008
Prokaryota	Streptococcus Dysgalactiae	n/a	NA	Hettinga et al. 2008
Prokaryota	Coagulase-negative Staphylococci	n/a	NA	Hettinga et al. 2008
Prokaryota	Lactobacillus Casei		fermented milk	Gallegos et al. 2017
Prokaryota	Lactobacillus Paracasei		Spanish strain collection CECT	Gallegos et al. 2017
Eukaryota	Fusarium Graminearum		NA	Busko et al. 2014
Prokaryota	Serratia Liquefaciens	na	soil, water, plants; digestive tracts of rodents, insects, fish, humans	Schöller et al. 1997
Prokaryota	Lactobacillus Rhamnosus	na	na	Pogačić et al. 2016
Prokaryota	Serratia Plymuthica	na	maize rhizosphere, Netherlands	Garbeva et al. 2014
Prokaryota	Paenibacillus Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Bacillus Amyloliquefaciens	na	na	Asari et al. 2016
Prokaryota	Proteus Vulgaris	na	na	Su et al. 2016
Prokaryota	Pseudochrobactrum Asaccharolyticum	na	na	Su et al. 2016
Prokaryota	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Prokaryota	Klebsiella Pneumoniae		American Type Culture Collection	Robacker and Bartelt 1997
Eukaryota	Mortierella Isabellina		mor horizon of a spruce forest soil southeastern Sweden	Bengtsson et al. 1991
Eukaryota	Tuber Melanosporum		T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al. 2007b
Eukaryota	Fusarium Graminearum	n/a	NA	Busko et al. 2014
Prokaryota	Arthrobacter Nicotianae	Nematicidal activity	cow dung	XU et al. 2015
Prokaryota	Achromobacter Xylosoxidans	Nematicidal activity	cow dung	XU et al. 2015
Prokaryota	Escherichia Coli		National collection of type cultures (NCTC) UK	Tait et al. 2014
Eukaryota	Penicillium Chrysogenum	None	None	Meruva et al. 2004
Eukaryota	Rhizoctonia Solani		collection of the Sugar Beet Research Institute, Bergen op Zoom, The Netherlands	Cordovez et al. 2017
Prokaryota	Serratia Sp.	NA	NA	Almeida et al. 2022
Prokaryota	Staphylococcus Equorum	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Atrophaeus	NA	NA	Toral et al. 2021
Prokaryota	Pseudomonas Segetis	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Velezensis	NA	NA	Toral et al. 2021
Eukaryota	Phytophthora Cinnamomi	N/A	Phytophthora cinnamomi	Qiu R et al. 2014
Eukaryota	Lentinula Edodes			Geng et al. 2024
Prokaryota	Lactobacillus Plantarum			Zhang et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Aeruginosa	TSB	SESI-MS	no
Prokaryota	Staphylococcus Aureus	TSB	SESI-MS	no
Prokaryota	Mycobacterium Bovis	HEYM	NTD/GC-MS	no
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Prokaryota	Escherichia Coli	BHI	SPME/GC-MS	no
Prokaryota	Escherichia Coli	TSB	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	LB-Lennox	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TSB	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	LB	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	BHI	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	TSB	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	BHI	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	LB	SPME/GC-MS	no
Prokaryota	Klebsiella Pneumoniae	human blood	SPME/GCxGC-MS	no
Prokaryota	Haemophilus Influenzae	Tryptic soya supp. factors X&V	TD/GC-MS	no
Prokaryota	Klebsiella Pneumoniae	TSB	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TSB	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	tryptic soy broth	TD/GC-MS	no
Prokaryota	Staphylococcus Aureus	TSB	TD/GC-MS	no
Prokaryota	Streptococcus Pneumoniae	Tryptic soya	TD/GC-MS	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	Pseudomonas Aeruginosa	TSA	SPME, GC-MS	yes
Prokaryota	Bacillus Subtilis	Nutrient Agar	SPME-GC-MS	no
Prokaryota	Ignatzschineria Indica	Nutrient Agar	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	Bacillus Velezensis	nutrient agar	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	BHI media, TSB media	HS-SPME/GC×GC-TOFMS	no
Eukaryota	Malassezia Globosa	modified Dixon agar	HS-SPME/GC-MS	no
Eukaryota	Malassezia Restricta	modified Dixon agar	HS-SPME/GC-MS	no
Eukaryota	Malassezia Sympodialis	modified Dixon agar	HS-SPME/GC-MS	no
Eukaryota	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	yes
Prokaryota	Serratia Sp.	n/a	n/a	no
Eukaryota	Saccharomyces Cerevisiae	n/a	n/a	no
Prokaryota	Collimonas Fungivorans	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Eukaryota	Aspergillus Niger	Tobacco products.	Closedloop stripping analysis and GC/TOF-MS.	no
Eukaryota	Aspergillus Ornatus	Tobacco products.	Closedloop stripping analysis and GC/TOF-MS.	no
Eukaryota	Penicillium Chrysogenum	Tobacco products.	Closedloop stripping analysis and GC/TOF-MS.	no
Prokaryota	Collimonas Pratensis	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Prokaryota	Escherichia Coli	Milk	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	Milk	HS-SPME/GC-MS	no
Prokaryota	Streptococcus Uberis	Milk	HS-SPME/GC-MS	no
Prokaryota	Streptococcus Dysgalactiae	Milk	HS-SPME/GC-MS	no
Prokaryota	Coagulase-negative Staphylococci	Milk	HS-SPME/GC-MS	no
Prokaryota	Lactobacillus Casei	MRS agar	GC-IMS	yes
Prokaryota	Lactobacillus Paracasei	MRS agar	GC-IMS	yes
Eukaryota	Fusarium Graminearum			no
Prokaryota	Serratia Liquefaciens	AB medium + 1% citrate	GC-FID,GC/MS	no
Prokaryota	Lactobacillus Rhamnosus	curd-based broth medium	GC/MS	yes
Prokaryota	Serratia Plymuthica	sand containing artificial root exudates	GC/MS	no
Prokaryota	Paenibacillus Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Bacillus Amyloliquefaciens	TSA/LBA	GC/MS	no
Prokaryota	Proteus Vulgaris	LB medium	SPME-GC/MS	no
Prokaryota	Pseudochrobactrum Asaccharolyticum	LB medium	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	Mortierella Isabellina	malt extact agar	diethyl extraction, GC-MS	no
Eukaryota	Tuber Melanosporum			yes
Eukaryota	Fusarium Graminearum	yeast extract sucrose agar	SPME/GC-MS	no
Prokaryota	Arthrobacter Nicotianae	LB liquid	SPME-GC/MS	no
Prokaryota	Achromobacter Xylosoxidans	LB liquid	SPME-GC/MS	no
Prokaryota	Escherichia Coli	milk samples	GC-MS(BPX-5)	no
Eukaryota	Penicillium Chrysogenum	Tobacco products.	Closedloop stripping analysis and GC/TOF-MS.	yes
Eukaryota	Rhizoctonia Solani	Potato Dextrose Agar2	Tenax TA / TDGC-MS	yes
Prokaryota	Serratia 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
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	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
Eukaryota	Phytophthora Cinnamomi	V8 juice agar	SPME/GC-MS/MS	no
Eukaryota	Lentinula Edodes	Jiuqu (traditional wheat Qu)	GC-IMS	no
Prokaryota	Lactobacillus Plantarum	Habanero pepper	GC–IMS	no

Cyclohexanone

Mass-Spectra

Compound Details

Synonymous names

CYCLOHEXANONE

108-94-1

Ketohexamethylene

Pimelic ketone

Sextone

Nadone

Anon

Anone

Cyclohexanon

Hexanon

Hytrol O

ketocyclohexane

oxocyclohexane

Pimelin ketone

Cykloheksanon

Cicloesanone

Hytrolo

Cyclic ketone

NCI-C55005

RCRA waste number U057

NSC 5711

9003-41-2

MFCD00001625

CHEMBL18850

5QOR3YM052

DTXSID6020359

CHEBI:17854

NSC-5711

Cyclohexanon [Dutch]

Caswell No. 270

Cicloesanone [Italian]

Cykloheksanon [Polish]

CYH

DTXCID00359

CCRIS 5897

UNII-5QOR3YM052

CAS-108-94-1

HSDB 186

EINECS 203-631-1

UN1915

RCRA waste no. U057

EPA Pesticide Chemical Code 025902

cylcohexanone

cylohexanone

cyclo-hexanone

2-cyclohexanone

4-cyclohexanone

AI3-00041

Cyclohexanone,(S)

Cyclohexanon(dutch)

Cyclohexanone ACS grade

BDBM6

Cyclohexanone, 99.8%

WLN: L6VTJ

CYCLOHEXANONE [MI]

bmse000405

EC 203-631-1

CYCLOHEXANONE [FHFI]

CYCLOHEXANONE [HSDB]

CYCLOHEXANONE [IARC]

CYCLOHEXANONE [INCI]

MLS002152896

BIDD:ER0292

Cyclohexanone, LR, >=99%

Cyclohexanone, p.a., 99.0%

Cyclohexanone, AR, >=99.5%

NSC5711

Cyclohexanone, analytical standard

HMS3039C04

Tox21_202121

Tox21_302750

s6236

STL183287

AKOS000119815

DB02060

MCULE-5664385838

UN 1915

Cyclohexanone, ACS reagent, >=99.0%

Cyclohexanone, ReagentPlus(R), 99.8%

NCGC00091786-01

NCGC00091786-02

NCGC00256489-01

NCGC00259670-01

9075-99-4

SMR001224507

Cyclohexanone 5000 microg/mL in Methanol

Cyclohexanone, puriss., >=99.5% (GC)

Cyclohexanone, SAJ first grade, >=98.0%

DB-059799

Cyclohexanone, Selectophore(TM), >=99.5%

NS00001732

Cyclohexanone [UN1915] [Flammable liquid]

Cyclohexanone, JIS special grade, >=99.0%

Cyclohexanone, Vetec(TM) reagent grade, 98%

EN300-19567

C00414

Cyclohexanone, puriss. p.a., >=99.5% (GC)

Q409178

J-520160

F0001-0185

InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H

Z104474256

Microorganism:

Yes

IUPAC name

cyclohexanone

SMILES

C1CCC(=O)CC1

Inchi

InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

Formula

C₆H₁₀O

PubChem ID

7967

Molweight

98.14

LogP

0.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ketones

CHEBI-ID

17854

Supernatural-ID

SN0165553

mVOC Specific Details

Boiling Point

Degree	Reference
155.6 °C peer reviewed

Volatilization

The Henry's Law constant for cyclohexanone, 9.00X10-6 atm-cu m/mol at 25 degC(1), may be used to estimated the volatilization half-lives of cyclohexanone from a model river and lake. Its half-life in a 1 m deep model river with a 1 m/s current and 3 m/s wind is 4.1 days(2). Its half-life in a model lake 1 m deep with a 0.05 m/s current and a 0.5 m/s wind is 33 days. In view of cyclohexanone's moderate vapor pressure, 4.33 mm Hg at 25 degC(3), and low soil adsorptivity, it would be expected to volatilize from surface layers of soil(2).
Literature: (1) Hawthorne SB et al; Environ Sci Technol 19: 992-7 (1985) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. NY,NY: McGraw Hill Book Co pp. 15-15 to 15-29 (1982) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals. NY,NY: Hemisphere Publ. Corp. 4 Vol (1989)

Soil Adsorption

The Koc for cyclohexanone estimated using structure activity relationships (SAR) is 15(1). A Koc of 17 can be estimated from the water solubility, 23,000 mg/L(2), using a recommended regression equation(3). According to a suggested classification scheme(4), these Koc values indicate that cyclohexanone will be highly mobile in soil.
Literature: (1) Meylan WM, Howard PH; Environ Sci Technol 26: 1560-7 (1992) (2) Riddick JA et al; Organic Solvents, 4th ed pp. 344-5. NY,NY: Wiley (1986) (3) Lyman WJet al; Handbook of Chemical Property Estimation Methods. NY,NY: McGraw Hill Book Co (1982) (4) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
5 mm Hg at 26.4 deg C	The Merck Index. 10th ed. Rahway, New Jersey: Merck Co., Inc., 1983., p. 391

MS-Links

MS-MS Spectrum 2239 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 2240 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 5893 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 5891 - EI-B (JEOL JMS-D-3000) Positive

MS-MS Spectrum 2241 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 5892 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 5889 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 5890 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 5888 - EI-B (VARIAN MAT-44) Positive

1D-NMR-Links

1D NMR Spectrum 3787

1D NMR Spectrum 4046

1D NMR Spectrum 1948 - Bruker 600 MHz 1H NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000032

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001547

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001805

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP002389

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006951

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008941

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Mycobacterium Tuberculosis	NA	NA	Kolk et al. 2012
Eukaryota	Aspergillus Fumigatus	NA	NA	Perl et al. 2011
Eukaryota	Candida Albicans	NA	NA	Perl et al. 2011
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
Eukaryota	Fusarium Oxysporum		NA	Moisan et al. 2021
Prokaryota	Staphylococcus Epidermidis		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Calothrix Sp.	n/a	NA	Höckelmann and Jüttner 2004
Prokaryota	Plectonema Sp.	n/a	NA	Höckelmann and Jüttner 2004
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Eukaryota	Cryptococcus Nemorosus	NA	NA	Ljunggren et al. 2019
Prokaryota	Staphylococcus Aureus			Wang et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Mycobacterium Tuberculosis	7H9 OADC	TD/GC-MS	no
Eukaryota	Aspergillus Fumigatus	Columbia sheep blood	TD/GC-MS and MCC-IMS	no
Eukaryota	Candida Albicans	Columbia sheep blood	TD/GC-MS and MCC-IMS	no
Prokaryota	Bacillus Subtilis	LB agar	GC-MS	no
Prokaryota	Pseudomonas Fluorescens	LB agar	GC-MS	no
Eukaryota	Fusarium Oxysporum	1/5th PDA medium	GC-MS	no
Prokaryota	Staphylococcus Epidermidis	BHI media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Calothrix Sp.	n/a	n/a	no
Prokaryota	Plectonema Sp.	n/a	n/a	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no
Eukaryota	Cryptococcus Nemorosus	liquid YPD medium	GC-MS	no
Prokaryota	Staphylococcus Aureus	raw Shiyang chicken	HS-GC-IMS/HS-SPME-GC-MS	no

Decan-2-one

Mass-Spectra

Compound Details

Synonymous names

2-Decanone

Decan-2-one

693-54-9

METHYL OCTYL KETONE

Methyl n-octyl ketone

Octyl methyl ketone

n-C8H17COCH3

MFCD00009571

GX543OLT0R

CHEMBL47127

DTXSID9022104

CHEBI:77929

2-Decanone, >=98%

EINECS 211-752-6

UNII-GX543OLT0R

BRN 1747463

2-Decanone, 98%

2-DECANONE [FHFI]

4-01-00-03367 (Beilstein Handbook Reference)

SCHEMBL103053

DTXCID002104

2-Decanone, analytical standard

FEMA NO. 4271

Tox21_303799

BDBM50409665

LMFA12000044

AKOS009158912

NCGC00357084-01

AS-56271

CAS-693-54-9

SY020322

DB-003265

D1643

NS00022695

D89897

EN300-170618

A836446

Q20054515

Microorganism:

Yes

IUPAC name

decan-2-one

SMILES

CCCCCCCCC(=O)C

Inchi

InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3

Formula

C₁₀H₂₀O

PubChem ID

12741

Molweight

156.26

LogP

3.7

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ketones

CHEBI-ID

77929

Supernatural-ID

SN0465109

mVOC Specific Details

Boiling Point

Degree	Reference
210 median

MS-Links

MS-MS Spectrum 133043

MS-MS Spectrum 73802

MS-MS Spectrum 133041

MS-MS Spectrum 133042

1D-NMR-Links

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007043

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Bean et al. 2016
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Davis et al. 2020
Prokaryota	Escherichia Coli	NA	NA	Devaraj et al. 2018
Prokaryota	Enterobacter Cloacae	NA	NA	Jünger et al. 2012
Prokaryota	Escherichia Coli	NA	NA	Jünger et al. 2012
Prokaryota	Serratia Marcescens	NA	NA	Jünger et al. 2012
Prokaryota	Bacillus Sp.	antifungal activity against Fusarium solani	Rhizosphere soil of avocado	Guevara-Avendaño et al. 2019
Prokaryota	Klebsiella Pneumoniae		clinical isolate,bacteremic patients	Rees et al. 2017
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	Paenibacillus Polymyxa		NA	Mülner et al. 2021
Prokaryota	Escherichia Coli		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Bacillus Velezensis	growth stimulation effects on Solanum tuberosum tubers (potato) and Zea mays seeds (maize)	NA	Mülner 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	Staphylococcus Aureus		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Staphylococcus Epidermidis		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	Serratia Marcescens	n/a	NA	Weise et al. 2014
Prokaryota	Phormidium Sp.	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Rivularia Sp.	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Calothrix Parietina	n/a	NA	Hoeckelmann et al. 2004
Prokaryota	Bacillus Cereus	n/a	NA	Blom et al. 2011
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 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 Kururiensis	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 Phytofirmans	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Pyrrocinia	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	Pseudomonas Chlororaphis	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	Pseudomonas Jessenii	na	phyllosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Serratia Plymuthica	na	maize rhizosphere, Netherlands	Garbeva et al. 2014
Prokaryota	Collimonas Pratensis	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Paenibacillus Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Eukaryota	Spongiporus Leucomallellus	na	saprophytic mostly on wet, old pines	Campos Ziegenbein et al. 2006
Prokaryota	Cyanobacteria Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Xanthomonas Campestris	n/a	NA	Weise et al. 2012
Prokaryota	Wautersiella Falsenii	Nematicidal activity	cow dung	XU et al. 2015
Prokaryota	Paenibacillus Polymyxa		collection TU Graz	Rybakova et al. 2017
Prokaryota	Achromobacter Sp.	NA	NA	Almeida et al. 2022

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Aeruginosa	LB-Lennox	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	LB broth	SPME/GCxGC-MS	no
Prokaryota	Escherichia Coli	TSA	TD/GC-MS	no
Prokaryota	Enterobacter Cloacae	Columbia sheep blood	TD/GC-MS and MCC-IMS	no
Prokaryota	Escherichia Coli	Columbia sheep blood	TD/GC-MS and MCC-IMS	no
Prokaryota	Serratia Marcescens	Columbia sheep blood	TD/GC-MS and MCC-IMS	no
Prokaryota	Bacillus Sp.	LB agar	SPME-GC-MS	no
Prokaryota	Klebsiella Pneumoniae	BHI, LB, MHB, TSB	SPME / GCxGC-TOFMS	no
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Sp.	LB media, DYGS media	HS-SPME/GC-MS	no
Prokaryota	Paenibacillus Polymyxa	NA media, LB media, TSA media, Landy media	HS-SPME/GC-MS	no
Prokaryota	Paenibacillus Polymyxa	NA media, Landy media	HS-SPME/GC-MS	no
Prokaryota	Escherichia Coli	TSB media	HS-SPME/GC-MS	no
Prokaryota	Bacillus Velezensis	nutrient agar	HS-SPME/GC-MS	no
Prokaryota	Paenibacillus Polymyxa	LB agar and M49 (minimal) media	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	BHI media, LB media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Staphylococcus Epidermidis	BHI media, LB media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Streptomyces Philanthi	sterile wheat seeds	GC-MS	no
Prokaryota	Serratia Marcescens	NBII	Headspace trapping/ GC-MS	no
Prokaryota	Phormidium Sp.	n/a	n/a	no
Prokaryota	Rivularia Sp.	n/a	n/a	no
Prokaryota	Calothrix Parietina	n/a	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 Andropogonis	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	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 Caledonica	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 Caribensis	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 Caryophylli	LB, MR-VP 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 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 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 Kururiensis	LB	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 Phenazinium	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 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 Thailandensis	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	Cellulomonas Uda	LB, MR-VP 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 Chlororaphis	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, 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, 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	Pseudomonas Jessenii	LB medium	GC/MS	yes
Prokaryota	Serratia Plymuthica	sand containing artificial root exudates	GC/MS	no
Prokaryota	Collimonas Pratensis	sand containing artificial root exudates	GC/MS	no
Prokaryota	Paenibacillus Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no
Eukaryota	Spongiporus Leucomallellus	na	GC/MS	no
Prokaryota	Cyanobacteria Sp.	n/a	n/a	no
Prokaryota	Xanthomonas Campestris	NBII	Closed airflow-system/GC-MS and PTR-MS	no
Prokaryota	Wautersiella Falsenii	LB liquid	SPME-GC/MS	no
Prokaryota	Paenibacillus Polymyxa		GC-MS / SPME	no
Prokaryota	Achromobacter 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

Heptan-4-one

Mass-Spectra

Compound Details

Synonymous names

4-Heptanone

Heptan-4-one

123-19-3

Dipropyl ketone

Butyrone

Propyl ketone

Di-n-propyl ketone

4-Oxoheptane

FEMA No. 2546

NSC 8692

9BN582JQ61

NSC-8692

4-Heptanone (natural)

EINECS 204-608-9

UN2710

BRN 1699049

dipropylketon

dipropylketone

UNII-9BN582JQ61

AI3-15181

HSDB 7908

heptane-4-one

?4-Heptanone

MFCD00009403

4-Heptanone, 98%

4-HEPTANONE [FHFI]

SCHEMBL25174

DIPROPYL KETONE [MI]

4-01-00-03323 (Beilstein Handbook Reference)

(n-C3H7)2CO

SCHEMBL8508397

SCHEMBL9188666

WLN: 3V3

4-Heptanone, >=97%, FG

DTXSID6047650

4-Heptanone, analytical standard

CHEBI:89484

AMY3807

NSC8692

BBL009715

LMFA12000118

STL141080

AKOS000118993

MCULE-1621649928

UN 2710

BP-12815

VS-02154

H0039

NS00012348

EN300-19142

Dipropyl ketone [UN2710] [Flammable liquid]

A805025

J-004897

J-515446

Q1287920

InChI=1/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H

Microorganism:

Yes

IUPAC name

heptan-4-one

SMILES

CCCC(=O)CCC

Inchi

InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3

Formula

C₇H₁₄O

PubChem ID

31246

Molweight

114.19

LogP

1.6

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ketones

CHEBI-ID

89484

Supernatural-ID

SN0121626

mVOC Specific Details

Boiling Point

Degree	Reference
144 °C peer reviewed

Volatilization

The Henry's Law constant for dipropyl ketone is estimated as 2.4X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 5.2 mm Hg at 20 deg C(1), and water solubility, 3.19X10+3 mg/L(2). This Henry's Law constant indicates that dipropyl ketone 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 3.7 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 5.4 days(SRC). Dipropyl ketone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of dipropyl ketone from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Lewis RJ Sr; Hawley's Condensed Chemical Dictionary 15th ed., New York, NY: John Wiley & Sons, Inc., p. 468 (2007) (2) Yalkowsky SH, He Y; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p.425 (2003) (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

The Koc of dipropyl ketone is estimated as 178(SRC), using a log Kow of 2.04(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that dipropyl ketone is expected to have moderate mobility in soil.
Literature: (1) Abraham MH et al; J Pharm Sci 83: 1085-1100 (1994) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2010. Available from, as of Feb 15, 2011: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
5.2 mm Hg at 20 deg C	Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 468

MS-Links

MS-MS Spectrum 2406 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 6040 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 2407 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 6041 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 2408 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000269

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006454

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Aspergillus Fumigatus	NA	NA	Bazemore et al. 2012
Prokaryota	Haemophilus Influenzae	NA	NA	Filipiak et al. 2012
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Filipiak et al. 2012
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	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
Prokaryota	Collimonas Fungivorans	n/a	NA	Garbeva et al. 2014
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	Collimonas Pratensis	n/a	NA	Garbeva et al. 2014
Prokaryota	Serratia Plymuthica	na	maize rhizosphere, Netherlands	Garbeva et al. 2014
Prokaryota	Paenibacillus Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Eukaryota	Ampelomyces Sp.	na	na	Naznin et al. 2014
Eukaryota	Cryptococcus Nemorosus	NA	NA	Ljunggren et al. 2019
Eukaryota	Metschnikowia Andauensis	NA	NA	Ljunggren et al. 2019
Eukaryota	Metschnikowia Saccharicola	NA	NA	Ljunggren et al. 2019

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Aspergillus Fumigatus	SDA + Elastin	TD/GC-MS	no
Prokaryota	Haemophilus Influenzae	Tryptic soya supp. factors X&V	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	tryptic soy broth	TD/GC-MS	no
Eukaryota	Fusarium Acuminatum	Malt extract	SPME, GC-MS	yes
Eukaryota	Fusarium Oxysporum	Malt extract	SPME, GC-MS	yes
Eukaryota	Candida Albicans	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Glabrata	YGC media	HS-SPME/GC-GC-ToFMS	no
Prokaryota	Collimonas Fungivorans	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Prokaryota	Burkholderia Ambifaria	Luria-Bertani medium, Malt Extract	n/a	no
Prokaryota	Collimonas Pratensis	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Prokaryota	Serratia Plymuthica	sand containing artificial root exudates	GC/MS	no
Prokaryota	Paenibacillus Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no
Eukaryota	Ampelomyces Sp.	na	SPME-GC/MS	no
Eukaryota	Cryptococcus Nemorosus	liquid YPD medium	GC-MS	no
Eukaryota	Metschnikowia Andauensis	liquid YPD medium	GC-MS	no
Eukaryota	Metschnikowia Saccharicola	liquid YPD medium	GC-MS	no

Pentane-2,4-dione

Mass-Spectra

Compound Details

Synonymous names

Acetylacetone

2,4-Pentanedione

Pentane-2,4-dione

123-54-6

Acetoacetone

ACAC

2,4-Dioxopentane

Diacetylmethane

2,4-Pentadione

ACETYL ACETONE

Pentanedione

Pentan-2,4-dione

Pentanedione-2,4

Acetyl 2-propanone

Acetone, acetyl-

Hacac

2-Propanone, acetyl-

2,4-Pentandione

NSC 5575

acetylaceton

CCRIS 3466

acetyl-acetone

HSDB 2064

EINECS 204-634-0

4-Hydroxy-3-penten-2-one

UNII-46R950BP4J

BRN 0741937

CH3-CO-CH2-CO-CH3

DTXSID4021979

CHEBI:14750

AI3-02266

46R950BP4J

ACETYLACETONE ENOL

CH3COCH2COCH3

NSC-5575

DTXCID601979

EC 204-634-0

4-01-00-03662 (Beilstein Handbook Reference)

MFCD00008787

14024-62-5

UN2310

Acetylaceetone

81235-32-7

pentane-2

pentan-2

acetylacetone (2,4-pentanedione)

2,4 pentanedione

2.4-pentanedione

pentane2,4-dione

Acetyl-2-Propanone

Acetyl-2-propaneone

2,4-pentane-dione

ACETYLACETONE [MI]

1-methylbutane-1,3-dione

SCHEMBL1608

NCIOpen2_000702

Pentane-2,4-dione [UN2310] [Flammable liquid]

ACETYL ACETONE [HSDB]

CHEMBL191625

WLN: 1V1V1

Acetylacetone;Pentane-2,4-dione

BDBM22766

NSC5575

Acetylacetone, analytical standard

BCP31333

STR00020

Tox21_200414

LMFA12000075

AKOS000118994

UN 2310

Acetylacetone, ReagentPlus(R), >=99%

NCGC00248599-01

NCGC00257968-01

BP-30252

CAS-123-54-6

PD193123

Acetylacetone, JIS special grade, >=99%

DB-020012

DB-318551

DS-002710

NS00007112

P0052

EN300-19143

Q413447

J-507260

Pentane-2,4-dione [UN2310] [Flammable liquid]

Ultra pure, inverted exclamation markY99.5% (GC)

F1908-0168

InChI=1/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H

Acetylacetone, produced by Wacker Chemie AG, Burghausen, Germany, >=99.5% (GC)

Microorganism:

Yes

IUPAC name

pentane-2,4-dione

SMILES

CC(=O)CC(=O)C

Inchi

InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

Formula

C₅H₈O₂

PubChem ID

31261

Molweight

100.12

LogP

0.4

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ketones

CHEBI-ID

14750

Supernatural-ID

SN0458286

mVOC Specific Details

Boiling Point

Degree	Reference
138 °C peer reviewed

Volatilization

The Henry's Law constant for acetyl acetone is estimated as 2.3X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 2.96 mm Hg(1), and water solubility, 166,000 mg/L(2). This Henry's Law constant indicates that acetyl acetone 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 16 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)(3) is estimated as 120 days(SRC). Acetyl acetone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of acetyl acetone from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals NY: Hemisphere Pub Corp (1989) (2) Riddick JA et al; Organic Solvents 4th ed. NY: Wiley p. 359 (1986) (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

The Koc of acetyl acetone is estimated as 39(SRC), using a log Kow of 0.40(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that acetyl acetone 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. 14 (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: 17-28 (1983)

Vapor Pressure

Pressure	Reference
2.96 mm Hg at 20 deg C (est)	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 162882

MS-MS Spectrum 162883

MS-MS Spectrum 45973

MS-MS Spectrum 45972

MS-MS Spectrum 162884

MS-MS Spectrum 45974

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000328

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001689

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP002576

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP004919

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006942

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP011320

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Serratia Plymuthica	na	maize rhizosphere, Netherlands	Garbeva et al. 2014
Prokaryota	Collimonas Pratensis	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Paenibacillus Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Eukaryota	Aspergillus Fumigatus	n/a	Landes-Gesundheitsamt Stuttgart, Germany	Matysik et al. 2008

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Serratia Plymuthica	sand containing artificial root exudates	GC/MS	no
Prokaryota	Collimonas Pratensis	sand containing artificial root exudates	GC/MS	no
Prokaryota	Paenibacillus Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no
Eukaryota	Aspergillus Fumigatus	wett wall paper	n/a	no
Eukaryota	Aspergillus Fumigatus	DG 18 agar (dichloran chloramphenicol)	n/a	no

Dodecan-6-one

Mass-Spectra

Compound Details

Synonymous names

6-Dodecanone

dodecan-6-one

6064-27-3

AI3-07073

SCHEMBL5725

DTXSID90209444

AKOS006271830

DB-359542

Microorganism:

Yes

IUPAC name

dodecan-6-one

SMILES

CCCCCCC(=O)CCCCC

Inchi

InChI=1S/C12H24O/c1-3-5-7-9-11-12(13)10-8-6-4-2/h3-11H2,1-2H3

Formula

C₁₂H₂₄O

PubChem ID

80165

Molweight

184.32

LogP

4.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ketones

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Collimonas Fungivorans	n/a	NA	Garbeva et al. 2014
Prokaryota	Collimonas Pratensis	n/a	NA	Garbeva et al. 2014
Prokaryota	Serratia Plymuthica	na	maize rhizosphere, Netherlands	Garbeva et al. 2014
Prokaryota	Paenibacillus Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Collimonas Fungivorans	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Prokaryota	Collimonas Pratensis	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Prokaryota	Serratia Plymuthica	sand containing artificial root exudates	GC/MS	no
Prokaryota	Paenibacillus Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no

2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane

Mass-Spectra

Compound Details

Synonymous names

CAMPHENE

79-92-5

Comphene

2,2-Dimethyl-3-methylenenorbornane

(+/-)-Camphene

DL-Camphene

3,3-Dimethyl-2-methylenenorbornane

3,3-Dimethyl-2-methylenenorcamphane

2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane

FEMA No. 2229

2,2-Dimethyl-3-methylenebicyclo[2.2.1]heptane

565-00-4

Bicyclo[2.2.1]heptane, 2,2-dimethyl-3-methylene-

CCRIS 3783

HSDB 900

NSC 4165

3,3-Dimethyl-2-methylenenorcamphene

EINECS 201-234-8

EINECS 209-275-3

UNII-G3VG94Z26E

CHEBI:3830

G3VG94Z26E

DTXSID8026488

AI3-01775

CAMPHENE, DL-

NSC-4165

2,2-Dimethyl-3-methylenebicyclo(2.2.1)heptane

Camphene (2,2-dimethyl-3-methylene-norbornane)

Bicyclo(2.2.1)heptane, 2,2-dimethyl-3-methylene-

DTXCID006488

CAMPHENE, (+/-)-

Camphene, (1R,4S)-(+)-

EC 201-234-8

(1)-2,2-Dimethyl-3-methylenebicyclo(2.2.1)heptane

CAMPHENE (MART.)

CAMPHENE [MART.]

Bicyclo[2.2.1]heptane, 2,2-dimethyl-3-methylene-, (1R)-

CAS-79-92-5

2,2-dimethyl-3-methylidenebicyclo(2.2.1)heptane

MFCD00066603

2,2-dimethyl-3-methylene-norbornane

CAMPHENE [FHFI]

CAMPHENE [HSDB]

CAMPHENE [INCI]

CAMPHENE [FCC]

CAMPHENE [MI]

2,2-Dimethyl-3-methylenebicyclo[2.2.1]heptane #

CAMPHENE, D,L-

3,3-Dimethylenenorcamphene

CAMPHENE [WHO-DD]

Bicyclo-(2.2.1)heptane

2,2-Dimethyl-3-methylene-

3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane

CHEMBL2268550

2,2-Dimethyl-3-methylenebicyclo

NSC4165

2,2-Dimethyl-3-methylene-norborane

Tox21_202014

Tox21_303152

BBL033861

STK801857

AKOS004119935

CCG-266137

MCULE-1011863584

NCGC00249149-01

NCGC00257126-01

NCGC00259563-01

WLN: L55 A CYTJ CU1 D1 D1

VS-12317

2,2-DIMETHYL-3-METHYLENE NORBORANE

DB-053130

DB-056393

DB-057848

NS00006622

3,3-DIMETHYL-2-METHYLENE NORCAMPHANE

EN300-20391

(1R,4S)-2,2-dimethyl-3-methylene-norbornane

C06076

E87135

Bicyclo[2.2.1]heptane,2-dimethyl-3-methylene-

Q416775

SR-01000944833

Bicyclo(2.2.1)heptane, 2,2-dimethyl-3-methylene

SR-01000944833-1

CAMPHENE(2,2-DIMETHYL-3-METHYLENE-NORBORNANE)

Z104478010

Microorganism:

Yes

IUPAC name

2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane

SMILES

CC1(C2CCC(C2)C1=C)C

Inchi

InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3

Formula

C₁₀H₁₆

PubChem ID

6616

Molweight

136.23

LogP

3.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

terpenes

CHEBI-ID

3830

Supernatural-ID

SN0053728

mVOC Specific Details

Boiling Point

Degree	Reference
161 °C peer reviewed

Volatilization

The Henry's Law constant for camphene is estimated as 0.098 atm-cu m/mole(SRC) derived from its vapor pressure, 2.5 mm Hg(1), and water solubility, 4.6 mg/L(2). This Henry's Law constant indicates that camphene 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 1 hour(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). Camphene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of camphene from dry soil surfaces may exist(SRC) based upon a vapor pressure of 2.5 mm Hg(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Chemicals Inspection and Testing Institute; Biodegradation and Bioaccumulation Data of Existing Chemicals Based on the CSCL Japan. Japan Chemical Industry Ecology - Toxicology and Information Center. ISBN 4-89074-101-1 p.4-40 (1992) (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 camphene can be estimated to be 1000(SRC). According to a classification scheme(2), this estimated Koc value suggests that camphene is expected to have low mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 29, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
2.5 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 166682

MS-MS Spectrum 46063

MS-MS Spectrum 166681

MS-MS Spectrum 46062

MS-MS Spectrum 46064

MS-MS Spectrum 166680

1D-NMR-Links

1D NMR Spectrum 4271

1D NMR Spectrum 3987

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006891

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007538

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS088402

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Aspergillus Fumigatus	NA	NA	Heddergott et al. 2014
Eukaryota	Aspergillus Fumigatus	NA	NA	Ahmed et al. 2018
Eukaryota	Amanita Ovoidea		France	Breheret et al. 1997
Eukaryota	Boletus Aestivalis		France	Breheret et al. 1997
Eukaryota	Cantharellus Cibarius		France	Breheret et al. 1997
Eukaryota	Cystoderma Carcharias		France	Breheret et al. 1997
Eukaryota	Gomphidius Glutinosus		France	Breheret et al. 1997
Eukaryota	Hydnum Repandum		France	Breheret et al. 1997
Eukaryota	Mycena Pura		France	Breheret et al. 1997
Eukaryota	Mycena Rosea		France	Breheret et al. 1997
Eukaryota	Suillus Luteus		France	Breheret et al. 1997
Eukaryota	Tricholoma Sulphureum		France	Breheret et al. 1997
Eukaryota	Tuber Magnatum	n/a	Italian geographical areas (Emilia Romagna, Border region area between Emilia Romagna and Marche)	Gioacchini et al. 2008
Eukaryota	Aspergillus Fumigatus		compost	Fischer et al. 1999
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Eukaryota	Penicillium Commune	na	in dry-cured meat products, cheese	Sunesson et al. 1995
Eukaryota	Spongiporus Leucomallellus	na	saprophytic mostly on wet, old pines	Campos Ziegenbein et al. 2006
Eukaryota	Fomitopsis Pinicola	na	Germany	Rösecke et al. 2000
Eukaryota	Antrodia Cinnamomea	na	na	Lu et al. 2014
Eukaryota	Fusarium Culmorum	affects swarming and swimming motility of Serratia plymuthica PRI-2C; affects swarming ability of Collimonas pratensis Ter291	sandy dune soil, Netherlands	Schmidt et al. 2015
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Ljunggren et al. 2019
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021
Eukaryota	Kluyveromyces Marxianus			Ji et al. 2024
Eukaryota	Saccharomyces Cerevisiae			Ji et al. 2024

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Aspergillus Fumigatus	Brian	SPME/GC-MS	no
Eukaryota	Aspergillus Fumigatus	AMM	TD/GC-MS	no
Eukaryota	Amanita Ovoidea	forest soil	solvent extraction, headspace, GCMS	no
Eukaryota	Boletus Aestivalis	forest soil	solvent extraction, headspace, GCMS	no
Eukaryota	Cantharellus Cibarius	forest soil	solvent extraction, headspace, GCMS	no
Eukaryota	Cystoderma Carcharias	forest soil	solvent extraction, headspace, GCMS	no
Eukaryota	Gomphidius Glutinosus	forest soil	solvent extraction, headspace, GCMS	no
Eukaryota	Hydnum Repandum	forest soil	solvent extraction, headspace, GCMS	no
Eukaryota	Mycena Pura	forest soil	solvent extraction, headspace, GCMS	no
Eukaryota	Mycena Rosea	forest soil	solvent extraction, headspace, GCMS	no
Eukaryota	Suillus Luteus	forest soil	solvent extraction, headspace, GCMS	no
Eukaryota	Tricholoma Sulphureum	forest soil	solvent extraction, headspace, GCMS	no
Eukaryota	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Aspergillus Fumigatus	yest extract sucrose	Tenax/GC-MS	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no
Eukaryota	Penicillium Commune	DG18	GC/MS	no
Eukaryota	Spongiporus Leucomallellus	na	GC/MS	no
Eukaryota	Fomitopsis Pinicola	na	GC/MS	no
Eukaryota	Antrodia Cinnamomea	PDA	GC/MS	yes
Eukaryota	Fusarium Culmorum	potato dextrose agar	GC/MS-Q-TOF	no
Eukaryota	Saccharomyces Cerevisiae	liquid YPD medium	GC-MS	no
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no
Eukaryota	Kluyveromyces Marxianus	Sauce Meat during Storage	SPME–GC–MS	no
Eukaryota	Saccharomyces Cerevisiae	Sauce Meat during Storage	SPME–GC–MS	no

6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

Mass-Spectra

Compound Details

Synonymous names

BETA-PINENE

127-91-3

Pseudopinene

Terbenthene

Terebenthene

2(10)-Pinene

Nopinene

6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane

.beta.-Pinene

6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

PINENE, BETA

Pin-2(10)-ene

Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-

Pseudopinen

Nopinen

Rosemarel

DTXSID7027049

CHEBI:50025

(-)-.beta.-Pinene

25719-60-2

beta-Pinene (natural)

DTXCID507049

6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptane

NSC21447

NSC59190

NSC-21447

NSC-59190

NSC-406265

HSDB 5615

6,6-Dimethyl-2-methylenenorpinane

2(10)-Pinene, (1S,5S)-(-)-

EINECS 204-872-5

EINECS 245-424-9

UNII-4MS8VHZ1HJ

NSC 21447

AI3-24483

2,2,6-Trimethylbicyclo(3.1.1)hept-2-ene

6,6-Dimethyl-2-methylene-bicyclo(3.1.1)heptane

Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S)-

2,6-Trimethylbicyclo[3.1.1]hept-2-ene

Bicyclo[3.1.1]heptane,6-dimethyl-2-methylene-

6,6-dimethyl-2-methylidenebicyclo(3.1.1)heptane

(1)-6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptane

(1S)-(-)-.beta.-Pinene

beta pinene

PC-600

-Pinene

?-Pinene

L-.beta.-Pinene

Tributyl-tinhydroxide

beta-Pinene (pure)

laevo-.beta.-Pinene

(+/-)-beta-PINENE

beta-PINENE, (+/-)-

CHEMBL501351

.beta.-Pinene-(1S)-(-)

GTPL13237

Tox21_200029

(1r)-(+)-pin-2(10)-ene

MFCD00063635

NSC406265

AKOS004119987

AKOS016843693

DB15574

NCGC00248498-01

NCGC00257583-01

CAS-127-91-3

LS-13836

beta-Pinene 1000 microg/mL in Isopropanol

DB-041877

DB-065374

NS00003251

P0441

Beta -Pinene 1000 microg/mL in Isopropanol

EN300-95729

C09882

Q300928

6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane-, (S)-

177698-19-0

Microorganism:

Yes

IUPAC name

6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

SMILES

CC1(C2CCC(=C)C1C2)C

Inchi

InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3

Formula

C₁₀H₁₆

PubChem ID

14896

Molweight

136.23

LogP

3.1

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

terpenes

CHEBI-ID

50025

Supernatural-ID

SN0419253

mVOC Specific Details

Boiling Point

Degree	Reference
166 deg C	Lide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-436

Volatilization

The Henry's Law constant for beta-pinene is estimated as 0.16 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that beta-pinene 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 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)(2) is estimated as 5 days(SRC). beta-Pinene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The volatilization half-life from a model pond is about 340 days when adsorption is considered(3). beta-Pinene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 2.93 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) US EPA; EXAMS II Computer Simulation (1987) (4) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)

Solubility

ALMOST INSOL IN PROPYLENE GLYCOL
Literature: Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 486
Literature: #Soluble in benzene, ethanol and ethyl ether
Literature: Lide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-436
Literature: #Soluble in alcohol and chloroform
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 2006., p. 1283
Literature: #In water, 4.89 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver.3.12. Nov 30, 2004. Available from, as of Sept 24, 2008: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

Soil Adsorption

The Koc of beta-pinene is estimated as 4,400(SRC), using a log Kow of 4.16(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that beta-pinene is expected to have slight mobility in soil.
Literature: The Koc of beta-pinene is estimated as 4,400(SRC), using a log Kow of 4.16(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that beta-pinene is expected to have slight mobility in soil.

Vapor Pressure

Pressure	Reference
2.93 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

Massbank-Links

Massbank Spectrum MSBNK-Athens_Univ-AU501701

Massbank Spectrum MSBNK-Athens_Univ-AU501702

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000246

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007118

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007567

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Aspergillus Fumigatus	NA	NA	Koo et al. 2014
Eukaryota	Amanita Ovoidea		France	Breheret et al. 1997
Eukaryota	Gomphidius Glutinosus		France	Breheret et al. 1997
Eukaryota	Mycena Pura		France	Breheret et al. 1997
Eukaryota	Suillus Luteus		France	Breheret et al. 1997
Eukaryota	Tricholoma Caligatum		France	Breheret et al. 1997
Eukaryota	Antrodia Cinnamomea	na	na	Lu et al. 2014
Prokaryota	Collimonas Fungivorans	n/a	NA	Garbeva et al. 2014
Prokaryota	Collimonas Pratensis	n/a	NA	Garbeva et al. 2014
Prokaryota	Streptomyces Griseus	na	soil	Wilkins 1996
Eukaryota	Penicillium Commune	na	in dry-cured meat products, cheese	Sunesson et al. 1995
Prokaryota	Serratia Plymuthica	na	maize rhizosphere, Netherlands	Garbeva et al. 2014
Prokaryota	Collimonas Pratensis	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Paenibacillus Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Streptomyces Griseus	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Streptococcus Mutans	as a biomarker for a breath test for detection of caries	NA	Hertel et al. 2016
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Ge et al. 2021
Eukaryota	Meyerozyma Guilliermondii			Xiong et al. 2023
Eukaryota	Lentinula Edodes			Geng et al. 2024
Eukaryota	Fusarium Graminearum			Ballot et al. 2023
Prokaryota	Microbacterium			Ballot et al. 2023
Prokaryota	Lactobacillus Plantarum			Zhang et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Aspergillus Fumigatus	YPD	TD/GC-MS	no
Eukaryota	Amanita Ovoidea	forest soil	solvent extraction, headspace, GCMS	no
Eukaryota	Gomphidius Glutinosus	forest soil	solvent extraction, headspace, GCMS	no
Eukaryota	Mycena Pura	forest soil	solvent extraction, headspace, GCMS	no
Eukaryota	Suillus Luteus	forest soil	solvent extraction, headspace, GCMS	no
Eukaryota	Tricholoma Caligatum	forest soil	solvent extraction, headspace, GCMS	no
Eukaryota	Antrodia Cinnamomea	PDA	GC/MS	yes
Prokaryota	Collimonas Fungivorans	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Prokaryota	Collimonas Pratensis	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Prokaryota	Streptomyces Griseus	Nutrient agar CM3	GC/MS	no
Eukaryota	Penicillium Commune	DG18	GC/MS	no
Prokaryota	Serratia Plymuthica	sand containing artificial root exudates	GC/MS	no
Prokaryota	Collimonas Pratensis	sand containing artificial root exudates	GC/MS	no
Prokaryota	Paenibacillus Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Streptomyces Griseus	n/a	n/a	no
Prokaryota	Streptococcus Mutans	Brain-Heart-Infusion agar	Tenax-trap/GC-MS	no
Eukaryota	Saccharomyces Cerevisiae	grape juice	LC-15C HPLC	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
Eukaryota	Fusarium Graminearum	tryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)	GC-QQQ-MS	no
Prokaryota	Microbacterium	tryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)	GC-QQQ-MS	no
Prokaryota	Lactobacillus Plantarum	Habanero pepper	GC–IMS	no

Results for: Species: Pedobacter sp. Signature

Benzaldehyde

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Methylsulfanylmethane

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Octylcyclohexane

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Methyl (Z)-N-hydroxybenzenecarboximidate

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Hexanoic Acid

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Phenylsulfanylbenzene

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2-methylbuta-1,3-diene

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Heptan-2-ol

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Undecan-2-ol

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Decanal

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Nonanal

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Pentan-3-one

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Pentan-2-one

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Cyclohexanone

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Decan-2-one

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Heptan-4-one

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Pentane-2,4-dione

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Dodecan-6-one

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2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane

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6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

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Results for:
Species: Pedobacter sp.

Signature