Results for:
Species: Stigmatella aurantiaca Sg a15

Signature

Benzaldehyde

Mass-Spectra

Compound Details

Synonymous names

Phenylmethanal benzenecarboxaldehyde

Benzenecarboxaldehyde

Phenylformaldehyde

PENTADEOTERO BENZALDEHYDE

benzanoaldehyde

Benzenecarbonal

Benzenemethylal

Benzylaldehyde

Phenylmethanal

Phenylmethanone

benzaidehyde

benzaldehvde

benzaldehyde

Benzene carboxaldehyde

Benzyaldehyde

Benzadehyde

benzaldehyd

Benzaldehyde Natural

Benzene carbaldehyde

Natural Benzaldehyde

Aromatic aldehyde

HUMNYLRZRPPJDN-UHFFFAOYSA-N

Benzaldehyde FFC

Benzaldehyde, analytical standard

Benzene methylal

Benzoic aldehyde

Benzoyl hydride

Almond artificial essential oil

Bitter almond

Artificial almond oil

Benzoic acid aldehyde

HBX

Artificial bitter almond oil

bitter almond oil synthetic

(phenyl)methanone

Artificial essential oil of almond

Ben zoyl hydride

Artifical essential oil of almond

2vj1

Benzaldehyde (natural)

Ethereal oil of bitter almonds

SCHEMBL573

Synthetic oil of bitter almond

AC1L18SM

AC1Q6PV7

Benzaldehyde [USAN]

Benzaldehyde, pharmaceutical secondary standard; traceable to USP

Bitter almond oil, synthetic

Oil Of bitter almond

Benzaldehyde (NF)

NATURAL RSTD CASSIA OIL DIST FLAVOR

WLN: VHR

Benzaldehyde, European Pharmacopoeia (EP) Reference Standard

KSC176K2J

ACMC-1C91Y

CHEMBL15972

LS-27

NSC7917

UN1990

B2379

BDBM60953

Benzaldehyde, United States Pharmacopeia (USP) Reference Standard

CTK0H6524

HMDB06115

HSDB 388

nchembio814-comp15

TA269SD04T

BIDD:ER0249

LS41490

RP18863

C00193

C00261

CCRIS 2376

D02314

DSSTox_CID_134

UNII-TA269SD04T

ZINC895145

AK109012

BENZALDEHYDE REACTION PRODUCTS WITH HEPTANAL DISTN. LIGHTS

DTXSID8039241

NA 1989

NSC 7917

NSC-7917

OR035988

OR192667

PL039416

A800226

Benzaldehyde, AR, >=99%

Benzaldehyde, LR, >=99%

CHEBI:17169

NCI-C56133

AJ-24149

ANW-14310

DSSTox_GSID_39241

SC-19173

BDBM50139371

Caswell No. 076

DSSTox_RID_79432

MFCD00003299

MFCD00801585

ZINC00895145

AI3-09931

Benzaldehyde, purified by redistillation, >=99.5%

Benzaldehyde, ReagentPlus(R), >=99%

DB-023673

KB-250682

LT00939687

ST24030100

TC-103055

AKOS000119172

EPA Pesticide Chemical Code 008601

ghl.PD_Mitscher_leg0.170

I01-1667

I14-7330

FEMA No. 2127

FT-0622622

Benzaldehyde, >=98%, FG, FCC

Benzaldehyde, for synthesis, 95.0%

I14-90980

Benzaldehyde, 98% 250g

Benzaldehyde, SAJ special grade, >=98.0%

Tox21_113069

Tox21_113244

Tox21_200634

100-52-7

Ald3-H_000012

Benzaldehyde, Vetec(TM) reagent grade, 98%

F1294-0144

MCULE-7744113682

NCGC00091819-01

NCGC00091819-02

NCGC00091819-03

NCGC00258188-01

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

CAS-100-52-7

EINECS 202-860-4

55279-75-9

SR-01000944375

Ald3.1-H_000160

Ald3.1-H_000479

Ald3.1-H_000798

5044-EP2269979A1

5044-EP2269990A1

5044-EP2272491A1

5044-EP2272827A1

5044-EP2275404A1

5044-EP2275411A2

5044-EP2275412A1

5044-EP2277858A1

5044-EP2277865A1

5044-EP2277878A1

5044-EP2281818A1

5044-EP2284157A1

5044-EP2286915A2

5044-EP2287152A2

5044-EP2287159A1

5044-EP2289868A1

5044-EP2292593A2

5044-EP2295402A2

5044-EP2295410A1

5044-EP2295441A2

5044-EP2298767A1

5044-EP2298776A1

5044-EP2301534A1

5044-EP2301536A1

5044-EP2301538A1

5044-EP2305625A1

5044-EP2305629A1

5044-EP2305662A1

5044-EP2305679A1

5044-EP2305687A1

5044-EP2305769A2

5044-EP2305808A1

5044-EP2308562A2

5044-EP2311451A1

5044-EP2311455A1

5044-EP2311806A2

5044-EP2311840A1

5044-EP2314295A1

5044-EP2314586A1

5044-EP2314587A1

5044-EP2314593A1

5044-EP2316450A1

5044-EP2316832A1

5044-EP2316833A1

5044-EP2371831A1

5044-EP2374454A1

5044-EP2374783A1

5044-EP2377841A1

5044-EP2380871A1

Benzaldehyde, purum, >=98.0% (GC)

53585-EP2305651A1

53585-EP2308854A1

Benzaldehyde [UN1990] [Class 9]

Benzaldehyde on polystyrene, 0.8-1.5 mmol/g

125826-EP2287158A1

125826-EP2295422A2

SR-01000944375-1

Benzaldehyde [UN1990] [Class 9]

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

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

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

106.124

LogP

1.69

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids Aldehydes Aldehyde

mVOC Specific Details

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

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Alcaligenes Faecalis	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Arthrobacter Nitroguajacolius	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Bacillus Amyloliquefaciens FZB42		Agriculture University of Nanjing, China	Tahir et al. 2026
Bacteria	Bacillus Simplex	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Bacillus Spp.	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Bacillus Subtilis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Bacillus Subtilis GB03	n/a		Lee et al., 2012
Bacteria	Bacillus Weihenstephanensis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Branhamella Catatthalis		clinic	Preti., 2009
Bacteria	Burkholderia Sp. AD24	bacterial interations	rhizosphere and bulk soil of Carex arenaria	Tyc et al. 2017
Bacteria	Chryseobacterium Sp. AD48	na	na	Tyc et al., 2015
Bacteria	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10223	n/a		Dickschat et al., 2005_3
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063	n/a		Dickschat et al., 2005_3
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146	n/a		Dickschat et al., 2005_3
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267	n/a		Dickschat et al., 2005_3
Bacteria	Haemophilus Influenzae		clinic	Preti., 2009
Bacteria	Janthinobacterium Sp. AD80	na	na	Tyc et al., 2015
Bacteria	Klebsiella Pneumoniae		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Lactobacillus Casei NCIB 8010	n/a		Tracey and Britz, 1989
Bacteria	Lactobacillus Helveticus CIRM449	na	yoghurt	PogaÄiÄ‡ et al., 2016
Bacteria	Lactobacillus Plantarum	n/a		Schulz and Dickschat, 2007
Bacteria	Lactobacillus Plantarum NCIB 6376	n/a		Tracey and Britz, 1989
Bacteria	Lactococcus Lactis DSM 20202	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Cremoris DSM 20346	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Dextranicum DSM 20484	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Mesenteroides DSM 20343	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos B66	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 19	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 30	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 36	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 37D	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 7B	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20252	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20255	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20257	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos Lc5x	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Paramesenteroides DSM 20288	n/a		Tracey and Britz, 1989
Bacteria	Lysobacter Gummosus	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Microbacterium Oxydans	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Octadecabacter Sp. ARK10255b	n/a		Dickschat et al., 2005_3
Bacteria	Paenibacillus Sp. AD87	bacterial interations	rhizosphere and bulk soil of Carex arenaria	Tyc et al. 2017
Bacteria	Pediococcus Damnosus DSM 20331	n/a		Tracey and Britz, 1989
Bacteria	Pedobacter Sp. V48	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al., 2014
Bacteria	Pseudomonas Aurantiaca	n/a		Fernando et al., 2005
Bacteria	Pseudomonas Chlororaphis	n/a		Fernando et al., 2005
Bacteria	Pseudomonas Corrugate	n/a		Fernando et al., 2005
Bacteria	Pseudomonas Fluorescens	n/a		Fernando et al., 2005
Bacteria	Pseudomonas Fluorescens ALEB7B	promotes volatile oil accumulation, activating plant defense	from geo-authentic Atractylodes lancea	Zhou et al., 2016
Bacteria	Pseudomonas Jessenii S34	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Syringae S22	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Veronii R02	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Serratia Marcescens	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Sporosarcina Ginsengisoli	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Stenotrophomonas Maltophilia	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5
Bacteria	Streptococcus Pneumoniae		clinic	Preti., 2009
Bacteria	Streptomyces Lateritius	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Thermomonospora Fusca DSM 43792	na	soil	Wilkins, 1996
Bacteria	Tsukamurella Sp. AD106	na	na	Tyc et al., 2015
Fungi	Ascocoryne Sarcoides NRRL 50072	n/a		Mallette et al. 2012
Fungi	Aspergillus Sp.			Takeuchi et al. 2013
Fungi	Bjerkandera Adusta CBS 595.78	n/a		Lapadatescu et al., 2000
Fungi	Botrytis Sp.			Kikuchi et al 1983
Fungi	Fomes Fomentarius			FÃ¤ldt et al. 1999
Fungi	Fomitopsis Pinicola	na	Germany	RÃ¶secke et al., 2000
Fungi	Fusarium Graminearum 15AcDON	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON 1001ta	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON ZFR 29	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_4	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_5	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_6	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_7	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_8	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_9	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 1002t	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 11791	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 1509	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 8046	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON NRRL38369	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON NRRL6394	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 15	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 37	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 51	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 119	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 23	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 48	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_5	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_6	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_7	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_8	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_9	n/a		Busko et al., 2014
Fungi	Fusarium Spp.			Takeuchi et al. 2013
Fungi	Penicillium Spp			Takeuchi et al. 2012
Fungi	Piptoporus Betulinus	na	Sachsenwald near Hamburg	RÃ¶secke et al., 2000
Fungi	Pleurotus Cystidiosus	na	na	Usami et al., 2014
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
Fungi	Pleurotus Ostreatus			Beltran-Garcia et al. 1997
Fungi	Polyporus Tuberaster K2606			Kawabe et al. 1994
Fungi	Trametes Suaveolens	na	near ZachersmÃ¼hle, GÃ¶ppingen, southern Germany	RÃ¶secke et al., 2000
Fungi	Trichodema Viride	n/a		Wheatley et al., 1997
Fungi	Tuber Aestivum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Excavatum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	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
Fungi	Tuber Mesentericum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Panniferum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Bjerkandera Adusta			Spinnler at al. 1997
Fungi	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
Fungi	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

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Alcaligenes Faecalis	n/a	n/a
Bacteria	Arthrobacter Nitroguajacolius	n/a	n/a
Bacteria	Bacillus Amyloliquefaciens FZB42	LB	SPME-GC-MS	no
Bacteria	Bacillus Simplex	n/a	n/a
Bacteria	Bacillus Spp.	n/a	n/a
Bacteria	Bacillus Subtilis	n/a	n/a
Bacteria	Bacillus Subtilis GB03	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Bacillus Weihenstephanensis	n/a	n/a
Bacteria	Branhamella Catatthalis	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Bacteria	Burkholderia Sp. AD24	TSBA	GC-Q-TOF	no
Bacteria	Chryseobacterium Sp. AD48	Tryptic soy broth agar	GC/MS-Q-TOF	No
Bacteria	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10223	n/a	n/a
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063	n/a	n/a
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146	n/a	n/a
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267	n/a	n/a
Bacteria	Haemophilus Influenzae	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Bacteria	Janthinobacterium Sp. AD80	Tryptic soy broth agar	GC/MS-Q-TOF	No
Bacteria	Klebsiella Pneumoniae	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Lactobacillus Casei NCIB 8010	n/a	n/a
Bacteria	Lactobacillus Helveticus CIRM449	curd-based broth medium	GC/MS	Yes
Bacteria	Lactobacillus Plantarum	n/a	n/a
Bacteria	Lactobacillus Plantarum NCIB 6376	n/a	n/a
Bacteria	Lactococcus Lactis DSM 20202	n/a	n/a
Bacteria	Leuconostoc Cremoris DSM 20346	n/a	n/a
Bacteria	Leuconostoc Dextranicum DSM 20484	n/a	n/a
Bacteria	Leuconostoc Mesenteroides DSM 20343	n/a	n/a
Bacteria	Leuconostoc Oenos B66	n/a	n/a
Bacteria	Leuconostoc Oenos 19	n/a	n/a
Bacteria	Leuconostoc Oenos 30	n/a	n/a
Bacteria	Leuconostoc Oenos 36	n/a	n/a
Bacteria	Leuconostoc Oenos 37D	n/a	n/a
Bacteria	Leuconostoc Oenos 7B	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20252	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20255	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20257	n/a	n/a
Bacteria	Leuconostoc Oenos Lc5x	n/a	n/a
Bacteria	Leuconostoc Paramesenteroides DSM 20288	n/a	n/a
Bacteria	Lysobacter Gummosus	n/a	n/a
Bacteria	Microbacterium Oxydans	n/a	n/a
Bacteria	Octadecabacter Sp. ARK10255b	n/a	n/a
Bacteria	Paenibacillus Sp. AD87	TSBA	GC-Q-TOF	no
Bacteria	Pediococcus Damnosus DSM 20331	n/a	n/a
Bacteria	Pedobacter Sp. V48	sand containing artificial root exudates	GC/MS	No
Bacteria	Pseudomonas Aurantiaca	n/a	n/a
Bacteria	Pseudomonas Chlororaphis	n/a	n/a
Bacteria	Pseudomonas Corrugate	n/a	n/a
Bacteria	Pseudomonas Fluorescens	n/a	n/a
Bacteria	Pseudomonas Fluorescens ALEB7B	MS rooting agar	GC/MS + comparison to NIST
Bacteria	Pseudomonas Jessenii S34	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Syringae S22	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Veronii R02	LB medium	GC/MS	Yes
Bacteria	Serratia Marcescens	n/a	n/a
Bacteria	Sporosarcina Ginsengisoli	n/a	n/a
Bacteria	Stenotrophomonas Maltophilia	n/a	n/a
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Streptococcus Pneumoniae	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Bacteria	Streptomyces Lateritius	n/a	n/a
Bacteria	Thermomonospora Fusca DSM 43792	Nutrient agar CM3	GC/MS
Bacteria	Tsukamurella Sp. AD106	Tryptic soy broth agar	GC/MS-Q-TOF	No
Fungi	Ascocoryne Sarcoides NRRL 50072	Minimal medium	PTR-MS and SPME GC-MS
Fungi	Aspergillus Sp.			no
Fungi	Bjerkandera Adusta CBS 595.78	Minimal media plus glucose and L-phenylalanine	Extraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
Fungi	Botrytis Sp.			no
Fungi	Fomes Fomentarius			no
Fungi	Fomitopsis Pinicola	na	GC/MS	No
Fungi	Fusarium Graminearum 15AcDON	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON 1001ta	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON ZFR 29	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_4	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_9	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1002t	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 11791	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1509	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 8046	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL38369	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL6394	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 15	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 37	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 51	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 119	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 23	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 48	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_9	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Spp.			no
Fungi	Penicillium Spp			no
Fungi	Piptoporus Betulinus	na	GC/MS	No
Fungi	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	No
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Fungi	Pleurotus Ostreatus			no
Fungi	Polyporus Tuberaster K2606	PGY	GC-MS	no
Fungi	Trametes Suaveolens	na	GC/MS	No
Fungi	Trichodema Viride	Malt extract	GC/MS
Fungi	Tuber Aestivum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Excavatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Melanosporum	n/a	n/a
Fungi	Tuber Mesentericum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Panniferum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Bjerkandera Adusta			no
Fungi	Tuber Indicum	None	None	Yes
Fungi	Tuber Melanosporum	None	None	Yes

Phenylmethanol

Mass-Spectra

Compound Details

Synonymous names

hydroxymethylbenzene

Alcoolbenzylique

Hydroxymethyl polystyrene

PENTADEOTEROBENZYL ALCOHOL

Phenylcarbinolum

Polystyrene crosslinked with divinylbenzene, hydroxymethylated

Benzencarbinol

Benzenecarbinol

benzenemethanol

benzenmethanol

Hydroxytoluene

Phenolcarbinol

phenylcarbinol

phenylmethanol

Benzalalcohol

benzylalcohol

Benzylalkohol

enzylalcohol

alcoholum benzylicum

alpha-hydroxytoluene

aplha-Hydroxytoluene

Benzalcohol

Benzylicum

Phenylmethyl alcohol

(Hydroxymethyl)polystyrene

Alcohol bencilico

Alcool benzylique

Averteax

Bentalol

Bentanol

Polystyrene cross-linked with divinylbenzene, hydroxymethylated

WVDDGKGOMKODPV-UHFFFAOYSA-N

a-Hydroxytoluene

Alcool benzilico

Aromatic alcohol

Aromatic primary alcohol

Benzene Carbinol

benzene-methanol

Benzoyl alcohol

Benzyl Alcohole

benzylic alcohol

Methanol benzene

Phenyl Methanol

Phenyl-Methanol

Ulesfia

(Hydroxymethyl)benzene

alpha-Toluenol

Benzal alcohol

benzyl alcohol

Benzyl alcohol Natural

Benzyl alkohol

BENZYL-ALCOHOL

OBZ

TOLUENE,ALPHA-HYDROXY

a-Toluenol

Benzyl alcohol polymer-bound

Benzyl alcohol, analytical standard

ACMC-1BQPG

Benzyl Alcohol Reagent ACS Grade

Itch-X

.alpha.-Hydroxytoluene

Babys Own Teething Gel

CHEMBL720

METHYL, HYDROXYPHENYL-

phenylmethan-1-ol

SCHEMBL147

Zilactin Early Relief Cold Sore

AC1L18SY

BENZYL ALCOHOL, ACS

Benzyl alcohol, polymer-bound

Nat. Benzyl Alcohol

StratoSpheres™ PL-HMS (Hydroxymethylstyrene) resin

Babys Own Gora Teething Lot

LKG8494WBH

Methanol, phenyl-

.alpha.-Toluenol

AC1Q7C20

Benzyl alcohol (natural)

HSDB 46

I765

KSC176G5N

Alcohol bencilico [INN-Spanish]

Alcoholum benzylicum [INN-Latin]

Alcool benzilico [DCIT]

NSC8044

TB 13G

UNII-LKG8494WBH

Alcool benzylique [INN-French]

B2378

BDBM16418

CTK0H6356

E1519

HMDB03119

Sunmorl BK 20

Ulesfia (TN)

WLN: Q1R

AS04466

BIDD:ER0248

DB06770

LS-307

LS41488

RP18893

Benzyl alcohol, European Pharmacopoeia (EP) Reference Standard

bmse000407

C00556

C03485

CCRIS 2081

D00077

DSSTox_CID_152

HMS3264B16

PINAPUR™ 9 BA-R

ZINC895302

AK146334

BBL011938

BC222892

Benzyl alcohol, pharmaceutical secondary standard; traceable to USP and PhEur

DTXSID5020152

Euxyl K 100

HY-B0892

Jsp000133

NSC 8044

NSC-8044

NSC760098

OR034579

OR214344

OR246346

SBB058558

STL163453

ZB015017

A800221

Benzyl alcohol, certified reference material, TraceCERT(R)

Benzyl alcohol, United States Pharmacopeia (USP) Reference Standard

CHEBI:17987

NCI-C06111

AJ-24171

Benzyl alcohol [USAN:INN:JAN]

Caswell No. 081F

DSSTox_GSID_20152

SC-47293

Baby's Own Teething Gel 2.5%

BB_SC-7027

DSSTox_RID_75404

MFCD00004599

MFCD03792087

ZINC00895302

AI3-01680

Benzyl alcohol, LR, >=99%

Benzyl alcohol, tested according to Ph.Eur.

CCG-213843

KB-200532

NSC-760098

RTR-033774

ST24048908

ST51028320

TR-033774

AKOS000119907

Benzyl alcohol (JP15/NF)

EPA Pesticide Chemical Code 009502

I01-4406

J-000153

BRN 0878307

FEMA No. 2137

FT-0622812

FT-0673838

Benzyl alcohol (JP17/NF/INN)

Benzyl alcohol, ReagentPlus(R), >=99%

Z955123784

Benzyl alcohol, anhydrous, 99.8%

Tox21_111172

Tox21_202447

Tox21_300044

100-51-6

Benzyl alcohol, natural, >=98%, FG

F0001-0019

Benzyl alcohol on polystyrene, 3.5 mmol/g

Benzyl alcohol, ACS reagent, >=99.0%

Benzyl alcohol, AR, >=99.5%

1336-27-2

Baby's Own Teething Gel - 2.5%

Benzyl alcohol, >=99%, FCC, FG

MCULE-6011707909

NCGC00091865-01

NCGC00091865-02

NCGC00091865-03

NCGC00091865-04

NCGC00254154-01

NCGC00259996-01

AB01563201_01

Benzyl alcohol, 99% 250g

Benzyl alcohol, SAJ special grade, >=99.0%

CAS-100-51-6

EINECS 202-859-9

66072-40-0

Benzyl alcohol, SAJ first grade, >=98.5%

Benzyl alcohol, Vetec(TM) reagent grade, 98%

Pharmakon1600-01502555

SR-01000872610

185532-71-2

3983-EP2269992A1

3983-EP2270004A1

3983-EP2270005A1

3983-EP2270011A1

3983-EP2270505A1

3983-EP2272516A2

3983-EP2272813A2

3983-EP2272817A1

3983-EP2272822A1

3983-EP2272825A2

3983-EP2272841A1

3983-EP2274983A1

3983-EP2275102A1

3983-EP2275401A1

3983-EP2275411A2

3983-EP2275414A1

3983-EP2275425A1

3983-EP2277565A2

3983-EP2277566A2

3983-EP2277567A1

3983-EP2277568A2

3983-EP2277569A2

3983-EP2277570A2

3983-EP2277848A1

3983-EP2277867A2

3983-EP2277876A1

3983-EP2277879A1

3983-EP2279750A1

3983-EP2280001A1

3983-EP2280003A2

3983-EP2280005A1

3983-EP2280008A2

3983-EP2280010A2

3983-EP2280012A2

3983-EP2281823A2

3983-EP2284149A1

3983-EP2284160A1

3983-EP2287155A1

3983-EP2287160A1

3983-EP2287165A2

3983-EP2287166A2

3983-EP2289884A1

3983-EP2289887A2

3983-EP2289888A2

3983-EP2289892A1

3983-EP2289894A2

3983-EP2292227A2

3983-EP2292280A1

3983-EP2292596A2

3983-EP2292611A1

3983-EP2292612A2

3983-EP2292614A1

3983-EP2292615A1

3983-EP2292620A2

3983-EP2295402A2

3983-EP2295406A1

3983-EP2295411A1

3983-EP2295412A1

3983-EP2295413A1

3983-EP2295426A1

3983-EP2295427A1

3983-EP2295437A1

3983-EP2295550A2

3983-EP2298731A1

3983-EP2298734A2

3983-EP2298735A1

3983-EP2298743A1

3983-EP2298744A2

3983-EP2298750A1

3983-EP2298755A1

3983-EP2298768A1

3983-EP2298772A1

3983-EP2298775A1

3983-EP2298783A1

3983-EP2301918A1

3983-EP2301931A1

3983-EP2301936A1

3983-EP2305243A1

3983-EP2305636A1

3983-EP2305640A2

3983-EP2305651A1

3983-EP2305673A1

3983-EP2305676A1

3983-EP2305695A2

3983-EP2305696A2

3983-EP2305697A2

3983-EP2305698A2

3983-EP2305808A1

3983-EP2308812A2

3983-EP2308828A2

3983-EP2308833A2

3983-EP2308839A1

3983-EP2308844A2

3983-EP2308845A2

3983-EP2308846A2

3983-EP2308854A1

3983-EP2308857A1

3983-EP2308858A1

3983-EP2308861A1

3983-EP2308867A2

3983-EP2308870A2

3983-EP2308872A1

3983-EP2308873A1

3983-EP2308875A1

3983-EP2308877A1

3983-EP2311806A2

3983-EP2311815A1

3983-EP2311816A1

3983-EP2311817A1

3983-EP2311823A1

3983-EP2311824A1

3983-EP2311829A1

3983-EP2311831A1

3983-EP2311834A1

3983-EP2311837A1

3983-EP2311842A2

3983-EP2314575A1

3983-EP2314584A1

3983-EP2314585A1

3983-EP2316470A2

3983-EP2316829A1

3983-EP2316831A1

3983-EP2316834A1

3983-EP2316835A1

3983-EP2316836A1

3983-EP2372017A1

3983-EP2374454A1

3983-EP2374783A1

3983-EP2374790A1

3983-EP2374792A1

3983-EP2380568A1

BENZYL ALCOHOL, U.S.P./N.F.

MolPort-001-783-216

Benzyl alcohol, PharmaGrade, USP/NF, Ph Eur, Manufactured under appropriate GMP controls for pharma or biopharmaceutical production.

SR-01000872610-3

Benzyl alcohol, p.a., ACS reagent, 99.0%

4-06-00-02222 (Beilstein Handbook Reference)

3762963D-6C2A-4BFF-AD94-3180E51BCA68

(Hydroxymethyl)polystyrene, 200-400 mesh, extent of labeling: ~1.7 mmol/g loading

(Hydroxymethyl)polystyrene, 200-500 mesh, extent of labeling: ~1.1 mmol/g loading

Benzyl alcohol, puriss. p.a., ACS reagent, >=99.0% (GC)

Benzyl alcohol, puriss., meets analytical specification of Ph.??Eur., BP, NF, 99-100.5% (GC)

StratoSpheres(TM) PL-HMS (Hydroxymethylstyrene) resin, 50-100 mesh, extent of labeling: 2.0 mmol loading, 1 % cross-linked

Benzyl alcohol, polymer-bound, 70-90 mesh, extent of labeling: 2.0-3.0 mmol loading, 1 % cross-linked

InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H

Benzyl alcohol, polymer-bound, 70-90 mesh, extent of labeling: 0.5-1.0 mmol/g loading, 1 % cross-linked with divinylbenzene

Benzyl alcohol, polymer-bound, 70-90 mesh, extent of labeling: 1.0-1.5 mmol/g loading, 1 % cross-linked

Benzyl alcohol, polymer-bound, 100-200 mesh, extent of labeling: 1.0-2.0 mmol/g loading, 1 % cross-linked with divinylbenzene

Benzyl alcohol, polymer-bound, 100-200 mesh, extent of labeling: 0.5-1.0 mmol/g loading, 1 % cross-linked

IUPAC name

phenylmethanol

SMILES

C1=CC=C(C=C1)CO

Inchi

InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

Formula

C₇H₈O

PubChem ID

244

Molweight

108.14

LogP

1.21

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids Alcohols

mVOC Specific Details

Volatilization

The Henry's Law constant for benzyl alcohol is 3.37X10-7 atm cu m/mole(1). This Henry's Law constant indicates that benzyl alcohol is expected to be essentially nonvolatile from water and moist soil 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 113 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 825 days(SRC). Benzyl alcohol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzyl alcohol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 9.4X10-2 mm Hg(3).
Literature: (1) Abraham MH et al; J Pharm Sci 83: 1085-100 (1994) (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

Experimental Koc values for benzyl alcohol were <5 for three different soils; Apison (0.11% organic carbon), Fullerton (0.06% organic carbon), and Dormont (1.2% organic carbon)(1). An experimental Koc of 15 was determined for benzyl alcohol on a red-brown Australian soil (1.09% organic carbon)(2,3). A log Koc of 1.43 has also been reported(4). According to a classification scheme(5), these Koc values suggest that benzyl alcohol is expected to have very high mobility in soil.
Literature: (1) Southworth GR, Keller JL; Water Air Soil Poll 28: 239-48 (1986) (2) Briggs GG; Aust J Soil Res 19: 61-8 (1981) (3) Briggs GG; J Agric Food Chem 29: 1050-9 (1981) (4) Xu F et al; J Environ Qual 30: 1618-23 (2001) (5) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.094 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 22630

MS-MS Spectrum 226457

MS-MS Spectrum 22628

MS-MS Spectrum 2197 - Quattro_QQQ 10V N/A delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 2199 - Quattro_QQQ 40V N/A delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 2198 - Quattro_QQQ 25V N/A delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 21079

MS-MS Spectrum 21078

MS-MS Spectrum 5847 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 5845 - EI-B (JEOL JMS-01-SG-2) Positive

MS-MS Spectrum 5843 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 21077

MS-MS Spectrum 5846 - EI-B (HITACHI M-80) Positive

MS-MS Spectrum 22629

MS-MS Spectrum 5844 - EI-B (HITACHI RMU-6M) Positive

1D-NMR-Links

1D NMR Spectrum 3760

1D NMR Spectrum 4017

1D NMR Spectrum 5039

1D NMR Spectrum 1928 - Varian 500 MHz 1H NMR

1D NMR Spectrum 5040

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Lactobacillus Casei NCIB 8010	n/a		Tracey and Britz, 1989
Bacteria	Lactobacillus Plantarum NCIB 6376	n/a		Tracey and Britz, 1989
Bacteria	Lactococcus Lactis DSM 20202	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Cremoris DSM 20346	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Dextranicum DSM 20484	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Mesenteroides DSM 20343	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos B66	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 19	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 30	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 36	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 37D	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 7B	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20252	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20255	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20257	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos Lc5x	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Paramesenteroides DSM 20288	n/a		Tracey and Britz, 1989
Bacteria	Pediococcus Damnosus DSM 20331	n/a		Tracey and Britz, 1989
Bacteria	Chondromyces Crocatus Cm C2	n/a		Schulz et al., 2004
Bacteria	Chondromyces Crocatus Cm C5	n/a		Schulz et al., 2004
Bacteria	Cytophaga-Flavobacteria-Bacteroides Group	n/a		Schulz and Dickschat, 2007
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267	n/a		Dickschat et al., 2005_3
Bacteria	Myxobacterium Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Nannocystis Exedens Na EB37	n/a		Dickschat et al., 2007
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a		Dickschat et al., 2007
Bacteria	Propionibacterium Acidifaciens DSM 21887	as a biomarker for a breath test for detection of caries		Hertel et al., 2015
Bacteria	Pseudomonas Syringae S22	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2
Bacteria	Streptomyces Spp.	n/a		Schulz and Dickschat, 2007
Fungi	Agaricus Essettei			Rapior et al. 2002
Fungi	Ascocoryne Sarcoides NRRL 50072	n/a		Mallette et al. 2012
Fungi	Bjerkandera Adusta CBS 595.78	n/a		Lapadatescu et al., 2000
Fungi	Phellinus Sp.	n/a		Stotzky and Schenk, 1976
Fungi	Polyporus Tuberaster K2606		culture collection Takara Shuzo Food Research Laboratories	Kawabe et al. 1994
Bacteria	Branhamella Catatthalis		clinic	Preti., 2009
Bacteria	Haemophilus Influenzae		clinic	Preti., 2009
Bacteria	Streptococcus Pneumoniae		clinic	Preti., 2009
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	n/a		Weise et al., 2012
Fungi				Dickschat 2017
Fungi	Bjerkandera Adusta			Spinnler at al. 1994
Fungi	Pleurotus Cystidiosus	na	na	Usami et al., 2014
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
Bacteria	Bacillus Cereus B-569	n/a		Blom et al., 2011
Bacteria	Burkholderia Andropogonis LMG 2129	n/a		Blom et al., 2011
Bacteria	Burkholderia Caribensis LMG 18531	n/a		Blom et al., 2011
Bacteria	Burkholderia Caryophylli LMG 2155	n/a		Blom et al., 2011
Bacteria	Burkholderia Fungorum LMG 16225	n/a		Blom et al., 2011
Bacteria	Burkholderia Gladioli LMG 2216	n/a		Blom et al., 2011
Bacteria	Burkholderia Glumae LMG 2196	n/a		Blom et al., 2011
Bacteria	Burkholderia Graminis LMG 18924	n/a		Blom et al., 2011
Bacteria	Burkholderia Hospita LMG 20598	n/a		Blom et al., 2011
Bacteria	Burkholderia Kururiensis LMG 19447	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenazinium LMG 2247	n/a		Blom et al., 2011
Bacteria	Burkholderia Phytofirmans LMG 22487	n/a		Blom et al., 2011
Bacteria	Burkholderia Pyrrocinia LMG 21822	n/a		Blom et al., 2011
Bacteria	Burkholderia Sacchari LMG 19450	n/a		Blom et al., 2011
Bacteria	Cellulomonas Uda	n/a		Blom et al., 2011
Bacteria	Escherichia Coli OP50	n/a		Blom et al., 2011
Bacteria	Pseudomonas Chlororaphis	n/a		Blom et al., 2011
Bacteria	Pseudomonas Fluorescens WCS 417r	n/a		Blom et al., 2011
Bacteria	Pseudomonas Putida ISOf	n/a		Blom et al., 2011
Bacteria	Serratia Entomophilia A1MO2	n/a		Blom et al., 2011
Bacteria	Serratia Marcescens MG1	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica HRO-C48	n/a		Blom et al., 2011
Bacteria	Serratia Proteamaculans B5a	n/a		Blom et al., 2011
Fungi	Tuber Borchii	None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al., 2007b
Fungi	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
Fungi	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

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Lactobacillus Casei NCIB 8010	n/a	n/a
Bacteria	Lactobacillus Plantarum NCIB 6376	n/a	n/a
Bacteria	Lactococcus Lactis DSM 20202	n/a	n/a
Bacteria	Leuconostoc Cremoris DSM 20346	n/a	n/a
Bacteria	Leuconostoc Dextranicum DSM 20484	n/a	n/a
Bacteria	Leuconostoc Mesenteroides DSM 20343	n/a	n/a
Bacteria	Leuconostoc Oenos B66	n/a	n/a
Bacteria	Leuconostoc Oenos 19	n/a	n/a
Bacteria	Leuconostoc Oenos 30	n/a	n/a
Bacteria	Leuconostoc Oenos 36	n/a	n/a
Bacteria	Leuconostoc Oenos 37D	n/a	n/a
Bacteria	Leuconostoc Oenos 7B	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20252	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20255	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20257	n/a	n/a
Bacteria	Leuconostoc Oenos Lc5x	n/a	n/a
Bacteria	Leuconostoc Paramesenteroides DSM 20288	n/a	n/a
Bacteria	Pediococcus Damnosus DSM 20331	n/a	n/a
Bacteria	Chondromyces Crocatus Cm C2	n/a	n/a
Bacteria	Chondromyces Crocatus Cm C5	n/a	n/a
Bacteria	Cytophaga-Flavobacteria-Bacteroides Group	n/a	n/a
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267	n/a	n/a
Bacteria	Myxobacterium Spp.	n/a	n/a
Bacteria	Nannocystis Exedens Na EB37	n/a	n/a
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a	n/a
Bacteria	Propionibacterium Acidifaciens DSM 21887	Brain-Heart-Infusion agar	Tenaxâ„¢-trap/GC-MS
Bacteria	Pseudomonas Syringae S22	LB medium	GC/MS	Yes
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a
Bacteria	Streptomyces Spp.	n/a	n/a
Fungi	Agaricus Essettei		hydro-destillation, solvent extraction, GC-MS	no
Fungi	Ascocoryne Sarcoides NRRL 50072	Minimal medium	PTR-MS and SPME GC-MS
Fungi	Bjerkandera Adusta CBS 595.78	Minimal media plus glucose and L-phenylalanine	Extraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
Fungi	Phellinus Sp.	n/a	n/a
Fungi	Polyporus Tuberaster K2606	PGY	GC-MS	no
Bacteria	Branhamella Catatthalis	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Bacteria	Haemophilus Influenzae	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Bacteria	Streptococcus Pneumoniae	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	NBII	Closed airflow-system/GC-MS and PTR-MS
Fungi				no
Fungi	Bjerkandera Adusta			no
Fungi	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	No
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Bacteria	Bacillus Cereus B-569	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Andropogonis LMG 2129	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)
Bacteria	Burkholderia Caribensis LMG 18531	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caryophylli LMG 2155	LB and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Fungorum LMG 16225	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Gladioli LMG 2216	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)
Bacteria	Burkholderia Glumae LMG 2196	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Graminis LMG 18924	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Hospita LMG 20598	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Kururiensis LMG 19447	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenazinium LMG 2247	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phytofirmans LMG 22487	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)
Bacteria	Burkholderia Pyrrocinia LMG 21822	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sacchari LMG 19450	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Cellulomonas Uda	LB and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Escherichia Coli OP50	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Chlororaphis	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Fluorescens WCS 417r	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Putida ISOf	LB and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Entomophilia A1MO2	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Marcescens MG1	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica HRO-C48	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Proteamaculans B5a	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi	Tuber Borchii	None	None	Yes
Fungi	Tuber Indicum	None	None	Yes
Fungi	Tuber Melanosporum	None	None	Yes

Hexadecan-1-ol

Mass-Spectra

Compound Details

Synonymous names

hexadecylalcohol

Isohexadecanol

cetylalcohol

Cetylalkohol

HEXADECANOL

Isohexadecyl alcohol

BXWNKGSJHAJOGX-UHFFFAOYSA-N

Cetaffine

Hexadecyl alcohol

Cetanol

Cetylic alcohol

Cetylol

Hyfatol

Isocetyl alcohol

palmitic alcohol

Palmityl alcohol

1-Hydroxyhexadecane

Cetal

cetyl alcohol

Ethal

Ethol

Hexadecanol NF

Loxanwachs SK

N-Hexadecanol

Normal primary hexadecyl alcohol

Ceraphyl ICA

Crodacol-CAS

Crodacol-CAT

Cyclal cetyl alcohol

1-Hexanedecanol

Cetalol CA

Crodacol C

Elfacos C

Fancol CA

Lipocol C

Loxanol K

n-Hexadecyl alcohol

Siponol CC

1-Hexadecanol

Atalco C

Cetyl alcohol NF

Cetyl alcohol, analytical standard

Hexadecyl alcohol, normal

Lanol C

Rita CA

1-Hexadecyl alcohol

ACMC-1AJXA

Loxanol K extra

n-Cetyl alcohol

SSD RP

1-Cetanol

16-Hexadecanol

CHEMBL706

Crodacol C95NF

Siponol wax-A

1-Hexadecyl alc

C16 alcohol

Crodacol C70

Eutanol G16

n-1-Hexadecanol

936JST6JCN

Adol 52NF

Alfol 16RD

Cetyl alcohol (hexadecanol)

Epal 16NF

Hexadecan-1-ol

Hexadecanol (VAN)

Hyfatol 16

Lanette 16

Laurex 16

Lorol C16

LorolL 24

SCHEMBL3381

AC1L1E85

Adol 52

Adol 54

Aldol 54

Alfol 16

Epal 16

KSC206A8T

Lorol 24

ARONIS25150

Crodacol C95 NF

Dehydag wax 16

NSC4194

Product 308

UNII-936JST6JCN

Adol 520

Alcohol C-16

Cachalot C-50

Cachalot C-51

Cachalot C-52

Cetanol (TN)

CTK1A6089

HMDB03424

n-Hexadecan-1-ol

Philcohol 1600

Adol 52 NF

Cetyl alcohol (NF)

Cetyl alcohol [NF]

Dytol F-11

Kalcol 6098

NE10353

UNII-2DMT128M1S component BXWNKGSJHAJOGX-UHFFFAOYSA-N

UNII-S4827SZE3L component BXWNKGSJHAJOGX-UHFFFAOYSA-N

bmse000487

C00823

Cetyl alcohol, European Pharmacopoeia (EP) Reference Standard

D00099

Fatty alcohol(C16)

HMS3652H05

HSDB 2643

1-Hexadecanol, >=99%

Cachalot C-50 NF

CO-1670

CO-1695

CS-D1348

DTXSID4027991

FEMA Number 2554

LP003429

LS-2793

NSC 4194

NSC-4194

SBB060167

SSD (Salt/Mix)

ST075158

STL283943

UNII-B1K89384RJ component BXWNKGSJHAJOGX-UHFFFAOYSA-N

1-Hexadecanol, 95%

Cetanol (JP17)

Cetyl Alcohol, pharmaceutical secondary standard; traceable to USP and PhEur

Cetyl alcohol, United States Pharmacopeia (USP) Reference Standard

CHEBI:16125

DSSTox_CID_7991

Loxiol VPG 1743

ZINC8214519

AK-48193

ANW-28459

Caswell No. 165D

DSSTox_GSID_27991

Hyfatol 16-95

SC-18656

ST2415347

TRA0159983

DSSTox_RID_78633

LMFA05000061

MFCD00004760

SSD RP (Salt/Mix)

AI3-00755

KB-218917

RTR-036616

TR-036616

AKOS005287456

Alcohols, C14-18

EPA Pesticide Chemical Code 001508

xOemicro (1/4)

BRN 1748475

FEMA No. 2554

I14-18880

Michel XO-150-16

EN300-19351

Tox21_111609

Tox21_300325

124-29-8

F0001-1047

1-Hexadecanol, ReagentPlus(R), 99%

8014-51-5

8023-37-8

8032-16-4

8032-17-5

8032-89-1

MCULE-9457426256

NCGC00159368-02

NCGC00159368-03

NCGC00159368-04

NCGC00159368-05

NCGC00159368-06

NCGC00254286-01

AB01566915_01

Cetyl alcohol, SAJ special grade, >=98.0%

EINECS 252-964-9

EINECS 253-149-0

29354-98-1

36653-82-4

51260-59-4

55069-45-9

Cetyl alcohol, Selectophore(TM), >=99.0%

Cetyl alcohol, puriss., 95.0%

SR-01000944409

Tox21_111609_1

1-Hexadecanol, Vetec(TM) reagent grade, 94%

CAS-36653-82-4

MolPort-001-783-290

1173838-87-3

1-E(R)AuIe (1/4)

SR-01000944409-1

19141-82-3 (aluminum salt)

Cetyl alcohol, puriss., >=99.0% (GC)

S4173,36653-82-4

4-01-00-01876 (Beilstein Handbook Reference)

810F139F-C57E-4DF1-916A-A320AD0DAF4D

InChI=1/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H

IUPAC name

hexadecan-1-ol

SMILES

CCCCCCCCCCCCCCCCO

Inchi

InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

Formula

C₁₆H₃₄O

PubChem ID

2682

Molweight

242.447

LogP

6.14

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols

mVOC Specific Details

Boiling Point

Degree	Reference
334 deg C at 760 mm Hg	Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 3026

Volatilization

The Henry's Law constant for 1-hexadecanol is estimated as 4.6X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 6.0X10-6 mm Hg(1), and water solubility, 4.1X10-2 mg/L(2). This Henry's Law constant indicates that 1-hexadecanol 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 23 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 12 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 1.8 years if adsorption is considered (4). 1-Hexadecanol's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Hexadecanol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis supplement 5 (1995) (2) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 1063 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)

Soil Adsorption

The Koc of 1-hexadecanol is estimated as 25,000(SRC), using a water solubility of 4.122X10-2(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 1-hexadecanol is expected to be immobile in soil.
Literature: (1) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 1063 (2003) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
6X10-6 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 2306 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 2304 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 5945 - EI-B (JEOL JMS-HX-100) Positive

MS-MS Spectrum 2305 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 5944 - EI-B (SHIMADZU QP-1000) Positive

MS-MS Spectrum 5943 - EI-B (HITACHI M-80B) Positive

1D-NMR-Links

1D NMR Spectrum 1969 - Bruker 600 MHz 1H NMR

1D NMR Spectrum 3055 - Varian 25.16 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Bacillus Simplex	n/a	Gu et al., 2007
Bacteria	Bacillus Subtilis	n/a	Gu et al., 2007
Bacteria	Bacillus Weihenstephanensis	n/a	Gu et al., 2007
Bacteria	Microbacterium Oxydans	n/a	Gu et al., 2007
Bacteria	Serratia Marcescens	n/a	Gu et al., 2007
Bacteria	Stenotrophomonas Maltophilia	n/a	Gu et al., 2007
Bacteria	Streptomyces Lateritius	n/a	Gu et al., 2007
Bacteria	Nannocystis Exedens Na EB37	n/a	Dickschat et al., 2007
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a	Dickschat et al., 2007
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	Dickschat et al., 2005_5
Bacteria	Carnobacterium Divergens 9P	n/a	Ercolini et al., 2009

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Bacillus Simplex	n/a	n/a
Bacteria	Bacillus Subtilis	n/a	n/a
Bacteria	Bacillus Weihenstephanensis	n/a	n/a
Bacteria	Microbacterium Oxydans	n/a	n/a
Bacteria	Serratia Marcescens	n/a	n/a
Bacteria	Stenotrophomonas Maltophilia	n/a	n/a
Bacteria	Streptomyces Lateritius	n/a	n/a
Bacteria	Nannocystis Exedens Na EB37	n/a	n/a
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Carnobacterium Divergens 9P	n/a	n/a

Methyl 2-hydroxybenzoate

Mass-Spectra

Compound Details

Synonymous names

Wintergruenoel

Gaultheriaoel

methyl hydroxybenzoate

Methylester kyseliny salicylove

Metylester kyseliny salicylove

Panalgesic

Theragesic

Flucarmit

methyl salicylate

Methyl2-Hydroxybenzoate

Methylis salicylas

OSWPMRLSEDHDFF-UHFFFAOYSA-N

PredaLure

2-Carbomethoxyphenol

Analgit

Betula

Exagien

Methyl o-hydroxybenzoate

Synthetic Wintergreen Oil

Wintergreen oil

Anthrapole ND

Gaultheria oil

Natural Wintergreen Oil

paragraph sign notAIUO

paragraph sign notCaOI

salicylate methyl ester

Spicewood Oil

Betula Lenta

Methyl salicylate, analytical standard

salicylic acid methyl

Teaberry oil

Betula oil

Birch oil

Methyl 2-hydroxybenzoate

methyl-2-hydroxybenzoate

OIL OF WINTERGREEN

Salicylic Acid Methyl Ester

AC1L1HHJ

Ben Gay

Betula lenta oil

BIRCH-ME

Gaultheria oil, artificial

Methyl salicylate, BioXtra

WINTER GREEN OIL

Wintergreen Oil, synthetic

1-O-methylsalicylate

ACMC-1BSKR

Birch Bark oil

Black birch oil

Sweet birch oil

Methylester kyseliny salicylove [Czech]

2-(Methoxycarbonyl)phenol

2-Hydroxybenzoic acid methyl ester

AC1Q42RT

Metylester kyseliny salicylove [Czech]

Salicylic acid, methyl ester

Wintergreen oil, China origin

ZINC490

Betula oil, Wintergreen oil

Methyl salicylate (natural)

o-Hydroxybenzoic acid, methyl ester

Oils, sweet birch

SCHEMBL5312

Birch oil, sweet

GTPL2431

H364

KSC175K7B

Methyl salicylate, pharmaceutical secondary standard; traceable to USP

Methyl salicylate (TN)

Methyl salicylate [JAN]

NSC8204

2-Hydroxy-benzoic acid methyl ester

2-Hydroxybenzoic acid, methyl ester

CTK0H5570

LAV5U5022Y

methyl ester 2-hydroxy benzoic acid

Methyl salicylate, 98%

S0015

Theragesic (Salt/Mix)

BIDD:ER0323

CHEMBL108545

LS-616

NE10156

RP21593

Salonpas (Salt/Mix)

C12305

CCRIS 6259

D01087

HMS1398J05

HMS2089H12

HSDB 1935

Methyl salicylate [JAN:NF]

Methyl salicylate, United States Pharmacopeia (USP) Reference Standard

UNII-LAV5U5022Y

WLN: QR BVO1

AK105942

BBL010504

BT000168

DTXSID5025659

FEMA Number 2745

Methyl ester of 2-hydroxy-benzoic acid

NSC 8204

NSC-8204

OR001314

OR207884

OR207885

SBB053705

STK397388

CHEBI:31832

DSSTox_CID_5659

AC-11584

AJ-07901

AN-22802

AN-37948

ANW-17321

CJ-00014

DSSTox_GSID_25659

Enamine_001611

KB-53924

KB-54838

LS-98262

Methyl salicylate, tested according to Ph.Eur.

TS-02010

BB_SC-7170

Benzoic acid, hydroxy-, methyl ester

Caswell No. 577

DSSTox_RID_77872

Methyl salicylate (JP17/NF)

MFCD00002214

ZINC00000490

AI3-00090

DB-012808

RTR-003257

ST24030969

ST50715363

TR-003257

AKOS000118977

EPA Pesticide Chemical Code 076601

I01-4358

I01-8932

Q-100939

Z19703590

BRN 0971516

FEMA No. 2154

FEMA No. 2745

FT-0612582

FT-0622968

FT-0698844

Tox21_111081

Tox21_201543

Tox21_300137

119-36-8

Benzoic acid, 2-hydroxy-, methyl ester

Birch sweet oil (Betula lenta L.)

F0001-0306

Methyl salicylate, >=98%, FCC, FG

Methyl salicylate, 98% 500g

8022-86-4

8024-54-2

MCULE-5398249325

Methyl salicylate, SAJ first grade, >=98.0%

Methyl salicylate, Vetec(TM) reagent grade, 99%

NCGC00091106-01

NCGC00091106-02

NCGC00091106-03

NCGC00091106-04

NCGC00091106-05

NCGC00254104-01

NCGC00259093-01

AB01275470-01

CAS-119-36-8

EINECS 204-317-7

68917-75-9

90045-28-6

EC 204-317-7

SR-05000001473

648434-07-5

Methyl salicylate, natural, 98%, FCC, FG

1929-EP2272835A1

1929-EP2272844A1

MolPort-001-783-865

2-[Hydroxy(methoxy)methylene]-3,5-cyclohexadiene-1-one

Methyl salicylate, ReagentPlus(R), >=99% (GC)

23256-EP2277848A1

23256-EP2289892A1

23256-EP2298735A1

23256-EP2305250A1

23256-EP2305688A1

23256-EP2308867A2

23256-EP2308870A2

23256-EP2311824A1

23256-EP2311842A2

23256-EP2314584A1

7631-93-8 (hydrochloride salt)

SR-05000001473-1

6-[(E)-Methoxyhydroxymethylene]-2,4-cyclohexadiene-1-one

4-10-00-00143 (Beilstein Handbook Reference)

Methyl salicylate, puriss., 99.0-100.5%

AUoC>>u+/-(1/2)(1/4)xEa(1/4)xo yen

2-oC>>u+/-(1/2)(1/4)xEa(1/4)xo yen

InChI=1/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H

IUPAC name

methyl 2-hydroxybenzoate

SMILES

COC(=O)C1=CC=CC=C1O

Inchi

InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3

Formula

C₈H₈O₃

PubChem ID

4133

Molweight

152.149

LogP

2.32

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids Esters Alcohols Ester

mVOC Specific Details

Volatilization

The Henry's Law constant for methyl salicylate is 9.3X10-7 atm-cu-m/mol(SRC) calculated from its vapor pressure, 0.0343 mm Hg(1), and water solubility, 7400 mg/L(2). Using this value for the Henry's Law constant, one can estimate a volatilization half-life of 49 days in a model river 1 m deep flowing at 1 m/s with a wind speed of 3 m/s(3). Similarly, the volatilization half-life of methyl salicylate from a model lake 1 m deep, with a 0.05 m/s current and a 0.5 m/s wind is estimated to be 359 days. Methyl salicylate sprayed onto air-dried soil volatilizes rapidly(4). The amount of chemical that is adsorbed to the soil, evaporates more slowly by a diffusion-controlled mechanism(4).
Literature: (1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds NY, NY: Amer Inst for Phys Prop Data (1989) (2) Riddick JA et al; Organic Solvents 4th ed; NY, NY: Wiley (1986) (3) Lyman WJ et al (eds); Handbook of Chemical Property Estimation Methods, NY: McGraw-Hill Chapt 15 (1982) (4) Reichman R et al; Soil Sci 148: 191-8 (1989)

Soil Adsorption

The Koc for methyl salicylate estimated from molecular structure is 128(1) and is 33(3,SRC) estimated from its water solubility, 7400 mg/L(2), using a regression equation. According to a suggested classification scheme(4), these low Koc values suggest that methyl salicylate would be highly or very highly mobile in soil(SRC).
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-7 (1992) (2) Riddick JA et al; Organic Solvents 4th ed; NY, NY: Wiley (1986) (3) Lyman WJ et al ; Handbook of Chemical Property Estimation Methods, NY: McGraw-Hill Chapt 4 (1982) (4) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
Vapor pressure = 0.0343 mm Hg @ 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 17268

MS-MS Spectrum 17267

MS-MS Spectrum 10597

MS-MS Spectrum 202266

MS-MS Spectrum 10595

MS-MS Spectrum 17269

MS-MS Spectrum 10596

1D-NMR-Links

1D NMR Spectrum 2178 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 2867 - NEVA 15.09 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Chondromyces Crocatus	n/a	Schulz and Dickschat, 2007
Bacteria	Chondromyces Crocatus Cm C2	n/a	Schulz et al., 2004
Bacteria	Chondromyces Crocatus Cm C5	n/a	Schulz et al., 2004
Bacteria	Collimonas Pratensis Ter91	n/a	Garbeva et al., 2013
Bacteria	Stigmatella Aurantiaca	n/a	Schulz and Dickschat, 2007
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	Dickschat et al., 2005_5
Fungi	Phellinus Sp.	n/a	Stotzky and Schenk, 1976

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Chondromyces Crocatus	n/a	n/a
Bacteria	Chondromyces Crocatus Cm C2	n/a	n/a
Bacteria	Chondromyces Crocatus Cm C5	n/a	n/a
Bacteria	Collimonas Pratensis Ter91		Headspace trapping/GC-MS
Bacteria	Stigmatella Aurantiaca	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Fungi	Phellinus Sp.	n/a	n/a

2-phenylethanol

Mass-Spectra

Compound Details

Synonymous names

Hydroxyethylbenzene

Phenethylalcohol

Benzeneethanol

Benzylcarbinol

Benzylmethanol

betaphenylethyl alcohol

Benzenethanol

Phenylethanol

beta-Fenethylalkohol

Phenethanol

Phenylethyl alcohol

beta-Fenylethanol

beta-Phenylethanol

Phenethyl alcohol

WRMNZCZEMHIOCP-UHFFFAOYSA-N

2-Hydroxyethylbenzene

benzene-ethanol

Benzyl carbinol

beta-Phenylethyl alcohol

Mellol

PEL

Phenyl ethyl alcohol

2-PHENYLETHANOL

.beta.-Hydroxyethylbenzene

2-Phenethanol

2-Phenylethyl alcohol

AC1Q7CJQ

AC1Q7CJR

beta-PEA

2-Phenethyl alcohol

ACMC-1AZIH

b-pea

Phenethyl Alcohol-d5

Phenyl Ethanol(Natural)

.beta.-Fenethylalkohol

.beta.-Fenylethanol

.beta.-Phenylethanol

2-phenyl ethanol

2-PHENYL-ETHANOL

AC1L1LP9

AC1Q1HG6

beta-Fenethylalkohol [Czech]

.beta.-Phenethanol

.beta.-Phenylethyl alcohol

2-PEA

Methanol, benzyl-

Phenethyl alcohol (natural)

Phenylethyl Alcohol, pharmaceutical secondary standard; traceable to USP

Phenylethyl, beta- alcohol

SCHEMBL1838

.beta.-Phenethyl alcohol

2-Phenylethanol, USP

beta-Fenylethanol [Czech]

KSC237A2B

Phenylethyl alcohol (USP)

S992

PHENYLETHYL, B- ALCOHOL

BDBM85807

ML9LGA7468

P0084

W6811

WLN: Q2R

.beta.-PEA

AS00558

CHEMBL448500

DB02192

NE10237

Phenylethyl alcohol, United States Pharmacopeia (USP) Reference Standard

RL04267

1-Phenyl-2-ethanol

2-phenyl-1-ethanol

2-Phenylethan-1-Ol

bmse000659

C05853

D00192

HMS2093H05

HMS2233H06

HMS3374P04

HSDB 5002

UNII-ML9LGA7468

ZINC895934

2-(2-Hydroxyethyl)benzene

2-Phenylethanol, 99%

BC213746

DTXSID9026342

FEMA Number 2858

LS-2335

NSC_6054

NSC406252

NSC759116

OR034298

OR213561

OR262447

OR279817

SBB040879

STL281950

ZB015067

A832606

CHEBI:49000

DSSTox_CID_6342

Ethanol, 2-phenyl-

AC-18484

AK-59815

AN-23631

ANW-13578

Caswell No. 655C

DSSTox_GSID_26342

EBD2219942

KB-59529

Rose oil (Salt/Mix)

SC-46713

STOCK1N-73254

DSSTox_RID_78104

MFCD00002886

ZINC00895934

AI3-00744

CCG-213419

NSC 406252

NSC-406252

NSC-759116

RTR-037232

ST50214476

TR-037232

AKOS000249688

EPA Pesticide Chemical Code 001503

I01-4509

Q-200318

BRN 1905732

FEMA No. 2858

MLS001066349

MLS001336026

SMR000059156

60-12-8

Z234896351

EN300-19347

ETHYL, 2-HYDROXY-1-PHENYL-

Tox21_113544

Tox21_201322

Tox21_303383

F0001-1575

Phenethyl alcohol, >=99%, FCC, FG

.beta.-P.E.A.

CAS_60-12-8

CAS-60-12-8

1321-27-3

MCULE-8439044075

NCGC00166215-01

NCGC00166215-02

NCGC00166215-03

NCGC00166215-05

NCGC00257347-01

NCGC00258874-01

AB00698274_05

EINECS 200-456-2

Pharmakon1600-01505398

2-Phenylethanol, 98% 250g

Phenethyl alcohol, natural, >=99%, FCC, FG

SR-01000763553

Tox21_113544_1

SBI-0206858.P001

2-Phenylethanol, >=99.0% (GC)

MolPort-000-872-041

12472-EP2287158A1

12472-EP2311801A1

12472-EP2316826A1

12472-EP2372017A1

37330-EP2284157A1

37330-EP2311802A1

37330-EP2311803A1

37330-EP2371814A1

47427-EP2295426A1

47427-EP2295427A1

47427-EP2305673A1

47427-EP2308877A1

47427-EP2311834A1

47427-EP2374783A1

66877-EP2270505A1

66877-EP2281823A2

66877-EP2292612A2

66877-EP2295406A1

66877-EP2298731A1

66877-EP2298772A1

66877-EP2308839A1

196135-EP2272972A1

196135-EP2272973A1

196135-EP2277872A1

SR-01000763553-2

4-06-00-03067 (Beilstein Handbook Reference)

0DE4CADC-AB8A-4038-BD6F-EBD009885652

InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H

IUPAC name

2-phenylethanol

SMILES

C1=CC=C(C=C1)CCO

Inchi

InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

Formula

C₈H₁₀O

PubChem ID

6054

Molweight

122.167

LogP

1.49

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids Alcohols Alcohol

mVOC Specific Details

Volatilization

The Henry's Law constant for 2-phenylethanol estimated from its vapor pressure, 0.0868 mm Hg at 25 deg C(1), and water solubility, 16,000 mg/L(2), is 1.5X10-7 atm-cu m/mol(SRC). Using this value for the Henry's Law constant, one can estimate a volatilization half-life of 2-phenylethanol in a model river 1 m deep flowing at 1 m/s with a wind speed of 3 m/s is 46.5 days(3,SRC). 2-Phenylethanol's relatively low Henry's Law constant and vapor pressure suggest that volatilization from moist and dry soil surfaces will be minimal(SRC).
Literature: (1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds NY, NY: Amer Inst for Phys Prop Data (1989) (2) Valvani SC et al; J Pharm Sci 70: 502-7 (1981) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods, NY: McGraw-Hill Chapt 15 (1982)

Soil Adsorption

Using an estimation method based on molecular connectivity indices(1), the Koc for 2-phenylethanol is estimated to be 29(SRC). According to a suggested classification scheme(2), this Koc value suggests that 2-phenylethanol will have very high mobility in soil(SRC).
Literature: (1) Meylan WM et al; Environ Sci Technol 28: 459-65 (1992) (2) Swann RL et al; Res Rev 85: 23 (1983)

Vapor Pressure

Pressure	Reference
8.68X10-2 mm Hg @ 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

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Staphylococcus Aureus		National collection of type cultures (NCTC) UK	Tait et al., 2014
Bacteria	Staphylococcus Aureus	n/a		Preti et. al., 2009
Fungi	Aspergillus Sp.			Seifert and Kling 1982
Fungi	Chaetomium Globosum			Kikuchi et al. 1983
Fungi	Fusarium Sp.			Takeuchi et al. 2012
Fungi	Hypoxylon Anthochroum			Ulloa-Benitez et al. 2016
Fungi	Lasiodiplodia Theobromae			Matsumoto and Nago 1994
Fungi	Penicillium Spp			Brock and Dickschat 2013
Fungi	Trichoderman Sp.			Stoppacher et al. 2010
Fungi	Tuber Spp			Splivallo et al. 2007
Bacteria	Arctic Bacterium	n/a		Schulz and Dickschat, 2007
Bacteria	Bacillus Cereus B-569	n/a		Blom et al., 2011
Bacteria	Burkholderia Andropogonis LMG 2129	n/a		Blom et al., 2011
Bacteria	Burkholderia Caledonica LMG 19076	n/a		Blom et al., 2011
Bacteria	Burkholderia Caribensis LMG 18531	n/a		Blom et al., 2011
Bacteria	Burkholderia Caryophylli LMG 2155	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222 358		Rhizosphere	Blom et al., 2011
Bacteria	Burkholderia Fungorum LMG 16225	n/a		Blom et al., 2011
Bacteria	Burkholderia Gladioli LMG 2216	n/a		Blom et al., 2011
Bacteria	Burkholderia Glumae LMG 2196	n/a		Blom et al., 2011
Bacteria	Burkholderia Graminis LMG 18924	n/a		Blom et al., 2011
Bacteria	Burkholderia Hospita LMG 20598	n/a		Blom et al., 2011
Bacteria	Burkholderia Kururiensis LMG 19447	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 6993	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenazinium LMG 2247	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenoliruptrix LMG 22037	n/a		Blom et al., 2011
Bacteria	Burkholderia Phytofirmans LMG 22487	n/a		Blom et al., 2011
Bacteria	Burkholderia Pyrrocinia LMG 21822	n/a		Blom et al., 2011
Bacteria	Burkholderia Sacchari LMG 19450	n/a		Blom et al., 2011
Bacteria	Burkholderia Sordidicola LMG 22029	n/a		Blom et al., 2011
Bacteria	Burkholderia Terricola LMG 20594	n/a		Blom et al., 2011
Bacteria	Burkholderia Thailandensis LMG 20219	n/a		Blom et al., 2011
Bacteria	Burkholderia Xenovorans LMG 21463	n/a		Blom et al., 2011
Bacteria	Cellulomonas Uda	n/a		Blom et al., 2011
Bacteria	Chondromyces Crocatus Cm C2	n/a		Schulz et al., 2004
Bacteria	Chondromyces Crocatus Cm C5	n/a		Schulz et al., 2004
Bacteria	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Citrobacter Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Corynebacterium Accolens V12028		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Jeikeum V12131		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Jeikeum V12209		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Minutissimum ATCC 23348		clinical isolate,trunk of adult female	Lemfack et al. 2016
Bacteria	Corynebacterium Striatum RV2		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Striatum V6894		clinical isolate	Lemfack et al. 2016
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267	n/a		Dickschat et al., 2005_3
Bacteria	Dinoroseobacter Shibae Strain DFL-27	n/a		Dickschat et al., 2005_4
Bacteria	Enterobacter Agglomerans			Robacker and Lauzon 2002
Bacteria	Enterobacter Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Escherichia Coli ATCC43895		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Escherichia Coli OP50	n/a		Blom et al., 2011
Bacteria	Escherichia Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Klebsiella Pneumoniae		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Klebsiella Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Lactobacillus Casei NCIB 8010	n/a		Tracey and Britz, 1989
Bacteria	Lactobacillus Plantarum NCIB 6376	n/a		Tracey and Britz, 1989
Bacteria	Lactococcus Lactis DSM 20202	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Cremoris DSM 20346	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Dextranicum DSM 20484	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Mesenteroides DSM 20343	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos B66	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 19	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 30	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 36	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 37D	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 7B	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20252	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20255	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20257	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos Lc5x	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Paramesenteroides DSM 20288	n/a		Tracey and Britz, 1989
Bacteria	Loktanella Sp. Bio-204	n/a		Dickschat et al., 2005_4
Bacteria	Marine Streptomycete (isolate B6007)	n/a		Stritzke et al., 2004
Bacteria	Mycobacterium Bovis	n/a		MCNerney et al., 2016
Bacteria	Myxobacterium Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Nannocystis Exedens Na EB37	n/a		Dickschat et al., 2007
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a		Dickschat et al., 2007
Bacteria	Pediococcus Damnosus DSM 20331	n/a		Tracey and Britz, 1989
Bacteria	Pseudomonas Fluorescens WCS 417r	n/a		Blom et al., 2011
Bacteria	Roseobacter Clade	n/a		Schulz and Dickschat, 2007
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Serratia Entomophilia A1MO2	n/a		Blom et al., 2011
Bacteria	Serratia Marcescens Db11	n/a		Weise et al., 2014
Bacteria	Serratia Marcescens MG1	n/a		Blom et al., 2011
Bacteria	Serratia Odorifera DSM 4582	n/a		Weise et al., 2014
Bacteria	Serratia Plymuthica 4Rx13	n/a		Weise et al., 2014
Bacteria	Serratia Plymuthica HRO-C48	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica IC14	n/a		Blom et al., 2011
Bacteria	Serratia Proteamaculans 568	n/a		Weise et al., 2014
Bacteria	Serratia Proteamaculans B5a	n/a		Blom et al., 2011
Bacteria	Staphylococcus Schleiferi DSMZ 4807		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Schleiferi H34		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri ATCC 29061		Southernflying squirrel skin	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri H4286		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri OR		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri V405		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri Y		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Xylosus	n/a		Schulz and Dickschat, 2007
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	n/a		Blom et al., 2011
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5
Bacteria	Streptomyces Albidoflavus AMI 246	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Antibioticus CBS 659.68	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Diastatochromogenes ETH 18822	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Griseus ATCC 23345	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Griseus IFO 13849	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hirsutus ATCC 19773	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hirsutus ETH 1666	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hygroscopicus ATCC 27438	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hygroscopicus IFO 13255	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Murinus DSM 40091	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Olivaceus ETH 6445	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Olivaceus ETH 7437	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2
Bacteria	Streptomyces Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Streptomyces Spp. AMI 240	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a		Schoeller et al., 2002
Bacteria	Urkholderia Kururiensis LMG 19447		Rhizosphere	Blom et al., 2011
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	n/a		Weise et al., 2012
Fungi	Aspergillus Ustus	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Aureobasidium Pullulans FN868849		apples	Davis et al. 2012
Fungi	Aureobasidium Pullulans FN868851	attracts wasps	isolated from apples (with lepidopteran orchard pests)	Davis et al., 2012
Fungi	Fusarium Sp			Pierce et al. 1991
Fungi	Penicillium Corymbiferum			Pierce et al. 1991
Fungi	Penicillium Polonicum	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Periconia Britannica	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Saccharomyces Cerevisiae		grape vine	Becher et al. 2012
Fungi	Saccharomyces Cerevisiae CR1	control citrus black spot disease	fermentation processes	Toffano et al. 2017
Fungi	Scolulariopsis Brevicaulis			Pierce et al. 1991
Fungi	Trichoderma Atroviride	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Tuber Aestivum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Borchii	Inhibit the development of Arabidopsis thaliana and modify its oxidative metabolism		Splivallo et al., 2007
Fungi	Tuber Indicum	Inhibit the development of Arabidopsis thaliana and modify its oxidative metabolism		Splivallo et al., 2007
Fungi	Tuber Melanosporum	Inhibit the development of Arabidopsis thaliana and modify its oxidative metabolism		Splivallo et al., 2007
Fungi	Tuber Mesentericum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Verticillium Longisporum		collection TU Graz	Rybakova et al. 2017
Bacteria	Branhamella Catatthalis		clinic	Preti., 2009
Bacteria	Stenotrophomonas Maltophilia		clinic	Preti., 2009
Bacteria	Streptococcus Pneumoniae		clinic	Preti., 2009
Fungi	Hansenula Holstii		whole beetles, beetle guts, loblolly pine	Brand et al. 1977
Bacteria	Bacillus Simplex	n/a		Gu et al., 2007
Bacteria	Bacillus Subtilis	n/a		Gu et al., 2007
Bacteria	Bacillus Weihenstephanensis	n/a		Gu et al., 2007
Bacteria	Microbacterium Oxydans	n/a		Gu et al., 2007
Bacteria	Serratia Marcescens	n/a		Gu et al., 2007
Bacteria	Stenotrophomonas Maltophilia	n/a		Gu et al., 2007
Bacteria	Streptomyces Lateritius	n/a		Gu et al., 2007
Bacteria	Pseudomonas Simiae AU	na	rhizosphere of a soybean field in the province of Rajasthan, India	Vaishnav et al., 2016
Bacteria	Staphylococcus Sciuri	na	from the gut flora of pea aphid Acyrthosiphon pisum honeydew	Leroy et al., 2011
Fungi	Phoma Sp.	n/a		Strobel et al., 2014
Fungi	Phomopsis Sp.	na	endophyte of Odontoglossum sp.	Singh et al., 2011
Bacteria	Serratia Plymuthica 3Re4-18	n/a		Kai et al., 2007
Bacteria	Serratia Plymuthica HRO-C48	n/a		Kai et al., 2007
Bacteria	Staphylococcus Epidermidis 2P3-18	n/a		Kai et al., 2007
Bacteria	Stenotrophomonas Rhizophila P69	n/a		Kai et al., 2007
Fungi	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
Fungi	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
Bacteria	Enterobacter Cloacae	n/a		Arnold and Senter, 1998
Bacteria	Proteus Hauseri JN092591	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Pseudomonas Aeruginosa	n/a		Arnold and Senter, 1998
Bacteria	Wautersiella Falsenii AM238687	Nematicidal activity	cow dung	XU et al., 2015
Fungi	Phellinus Sp.	n/a		Stotzky and Schenk, 1976
Fungi	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
Fungi	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
Bacteria	Azospirillum Brasilense Cd	promotion of performance of Chlorella sorokiniana Shih	culture collection DSMZ 1843	Amavizca et al. 2017
Bacteria	Bacillus Pumilus ES4	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Bacteria	Escherichia Coli DH5a	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Fungi	Ampelomyces Sp. F-a-3	na	na	Naznin et al., 2014
Fungi	Ascocoryne Sarcoides NRRL 50072	n/a		Mallette et al. 2012
Fungi	Candida Sake		King George Island, South Shetland Islands, Antarctica	Arrarte et al. 2017
Fungi	Hypoxylon Antochroum Blaci	na	endophytic in Bursera lancifolia	Ulloa-BenÃtez et al., 2016
Fungi	Muscodor Albus CZ-620	n/a		Corcuff et al., 2011
Fungi	Phoma Sp. GS8-3	na	na	Naznin et al., 2014
Fungi	Saccharomyces Cerevisiae Y1001	n/a		Bruce et al., 2004
Fungi	Trichoderma Atroviride			Crutcher et al., 2013
Fungi	Trichoderma Atroviride ATCC 74058	n/a		Stoppacher et al., 2010
Fungi	Trichoderma Reesei			Crutcher et al., 2013
Fungi	Trichoderma Virens			Crutcher et al., 2013
Fungi	Xylaria Sp.	na	Haematoxylon brasiletto, Morelos, Mexico	SÃ¡nchez-Ortiz et al., 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Staphylococcus Aureus	blood/choclate agar	GC-Ms flame photometric detector	no
Bacteria	Staphylococcus Aureus	Blood agar/chocolate blood aga	HS-SPME/GC-MS
Fungi	Aspergillus Sp.			no
Fungi	Chaetomium Globosum			no
Fungi	Fusarium Sp.			no
Fungi	Hypoxylon Anthochroum			no
Fungi	Lasiodiplodia Theobromae			no
Fungi	Penicillium Spp			no
Fungi	Trichoderman Sp.			no
Fungi	Tuber Spp			no
Bacteria	Arctic Bacterium	n/a	n/a
Bacteria	Bacillus Cereus B-569	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Andropogonis LMG 2129	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caledonica LMG 19076	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caribensis LMG 18531	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caryophylli LMG 2155	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222 358	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	Yes
Bacteria	Burkholderia Fungorum LMG 16225	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Gladioli LMG 2216	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glumae LMG 2196	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Graminis LMG 18924	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Hospita LMG 20598	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Kururiensis LMG 19447	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 6993	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenazinium LMG 2247	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenoliruptrix LMG 22037	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phytofirmans LMG 22487	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Pyrrocinia LMG 21822	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sacchari LMG 19450	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sordidicola LMG 22029	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Terricola LMG 20594	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Thailandensis LMG 20219	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Xenovorans LMG 21463	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Cellulomonas Uda	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Chondromyces Crocatus Cm C2	n/a	n/a
Bacteria	Chondromyces Crocatus Cm C5	n/a	n/a
Bacteria	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Citrobacter Sp.	n/a	n/a
Bacteria	Corynebacterium Accolens V12028	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Jeikeum V12131	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Jeikeum V12209	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Minutissimum ATCC 23348	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Striatum RV2	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Striatum V6894	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267	n/a	n/a
Bacteria	Dinoroseobacter Shibae Strain DFL-27	n/a	n/a
Bacteria	Enterobacter Agglomerans			no
Bacteria	Enterobacter Spp.	n/a	n/a
Bacteria	Escherichia Coli ATCC43895	TS broth	GC-MS Super Q	no
Bacteria	Escherichia Coli OP50	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Escherichia Sp.	n/a	n/a
Bacteria	Klebsiella Pneumoniae	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Klebsiella Sp.	n/a	n/a
Bacteria	Lactobacillus Casei NCIB 8010	n/a	n/a
Bacteria	Lactobacillus Plantarum NCIB 6376	n/a	n/a
Bacteria	Lactococcus Lactis DSM 20202	n/a	n/a
Bacteria	Leuconostoc Cremoris DSM 20346	n/a	n/a
Bacteria	Leuconostoc Dextranicum DSM 20484	n/a	n/a
Bacteria	Leuconostoc Mesenteroides DSM 20343	n/a	n/a
Bacteria	Leuconostoc Oenos B66	n/a	n/a
Bacteria	Leuconostoc Oenos 19	n/a	n/a
Bacteria	Leuconostoc Oenos 30	n/a	n/a
Bacteria	Leuconostoc Oenos 36	n/a	n/a
Bacteria	Leuconostoc Oenos 37D	n/a	n/a
Bacteria	Leuconostoc Oenos 7B	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20252	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20255	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20257	n/a	n/a
Bacteria	Leuconostoc Oenos Lc5x	n/a	n/a
Bacteria	Leuconostoc Paramesenteroides DSM 20288	n/a	n/a
Bacteria	Loktanella Sp. Bio-204	n/a	n/a
Bacteria	Marine Streptomycete (isolate B6007)	n/a	n/a
Bacteria	Mycobacterium Bovis	Loewenstein-Jensen media	Headspace analyze / SIFT-MS and TD-GC-MS.
Bacteria	Myxobacterium Spp.	n/a	n/a
Bacteria	Nannocystis Exedens Na EB37	n/a	n/a
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a	n/a
Bacteria	Pediococcus Damnosus DSM 20331	n/a	n/a
Bacteria	Pseudomonas Fluorescens WCS 417r	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Roseobacter Clade	n/a	n/a
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Serratia Entomophilia A1MO2	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)
Bacteria	Serratia Marcescens Db11	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Marcescens MG1	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Odorifera DSM 4582	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Plymuthica 4Rx13	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Plymuthica HRO-C48	MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica IC14	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Proteamaculans 568	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Proteamaculans B5a	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Staphylococcus Schleiferi DSMZ 4807	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Schleiferi H34	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri ATCC 29061	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri H4286	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri OR	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri V405	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri Y	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Xylosus	n/a	n/a
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	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)
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Streptomyces Albidoflavus AMI 246	n/a	n/a
Bacteria	Streptomyces Antibioticus CBS 659.68	n/a	n/a
Bacteria	Streptomyces Diastatochromogenes ETH 18822	n/a	n/a
Bacteria	Streptomyces Griseus ATCC 23345	n/a	n/a
Bacteria	Streptomyces Griseus IFO 13849	n/a	n/a
Bacteria	Streptomyces Hirsutus ATCC 19773	n/a	n/a
Bacteria	Streptomyces Hirsutus ETH 1666	n/a	n/a
Bacteria	Streptomyces Hygroscopicus ATCC 27438	n/a	n/a
Bacteria	Streptomyces Hygroscopicus IFO 13255	n/a	n/a
Bacteria	Streptomyces Murinus DSM 40091	n/a	n/a
Bacteria	Streptomyces Olivaceus ETH 6445	n/a	n/a
Bacteria	Streptomyces Olivaceus ETH 7437	n/a	n/a
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a
Bacteria	Streptomyces Spp.	n/a	n/a
Bacteria	Streptomyces Spp. AMI 240	n/a	n/a
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a	n/a
Bacteria	Urkholderia Kururiensis LMG 19447	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	Yes
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	NBII	Closed airflow-system/GC-MS and PTR-MS
Fungi	Aspergillus Ustus	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Aureobasidium Pullulans FN868849	Sabouraud dextrose agar	GC-MS	yes
Fungi	Aureobasidium Pullulans FN868851	Sabouraud Dextrose Agar	GC/FID	Yes
Fungi	Fusarium Sp		GC-FID	yes
Fungi	Penicillium Corymbiferum		GC-FID	yes
Fungi	Penicillium Polonicum	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Periconia Britannica	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Saccharomyces Cerevisiae	synthetic minimal medium	GC-MS, EI	yes
Fungi	Saccharomyces Cerevisiae CR1	YEPDA	GC/MS	no
Fungi	Scolulariopsis Brevicaulis		GC-FID	yes
Fungi	Trichoderma Atroviride	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Tuber Aestivum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Borchii	n/a	n/a
Fungi	Tuber Indicum	n/a	n/a
Fungi	Tuber Melanosporum	n/a	n/a
Fungi	Tuber Mesentericum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Verticillium Longisporum	potato dextrose agar (PDA), Czapek Dox liquid culture	GC-MS / SPME	no
Bacteria	Branhamella Catatthalis	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Bacteria	Stenotrophomonas Maltophilia	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Bacteria	Streptococcus Pneumoniae	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Fungi	Hansenula Holstii	PYG	GC-MS	no
Bacteria	Bacillus Simplex	n/a	n/a
Bacteria	Bacillus Subtilis	n/a	n/a
Bacteria	Bacillus Weihenstephanensis	n/a	n/a
Bacteria	Microbacterium Oxydans	n/a	n/a
Bacteria	Serratia Marcescens	n/a	n/a
Bacteria	Stenotrophomonas Maltophilia	n/a	n/a
Bacteria	Streptomyces Lateritius	n/a	n/a
Bacteria	Pseudomonas Simiae AU	Nutrient broth; King's B agar	GC/MS	No
Bacteria	Staphylococcus Sciuri	877 liquid medium	SPME-GC/MS
Fungi	Phoma Sp.	n/a	Solid phase microextraction (SPME)
Fungi	Phomopsis Sp.	PDA medium	SPME-GC/MS	Yes
Bacteria	Serratia Plymuthica 3Re4-18	n/a	n/a
Bacteria	Serratia Plymuthica HRO-C48	n/a	n/a
Bacteria	Staphylococcus Epidermidis 2P3-18	n/a	n/a
Bacteria	Stenotrophomonas Rhizophila P69	n/a	n/a
Fungi	Tuber Aestivum	n/a	Gas chromatography-olfactometry (GC-O)
Fungi	Tuber Melanosporum	n/a	Gas chromatography-olfactometry (GC-O)
Bacteria	Enterobacter Cloacae		HS-SPME/GC-MS
Bacteria	Proteus Hauseri JN092591	LB liquid	SPME-GC/MS
Bacteria	Pseudomonas Aeruginosa		HS-SPME/GC-MS
Bacteria	Wautersiella Falsenii AM238687	LB liquid	SPME-GC/MS
Fungi	Phellinus Sp.	n/a	n/a
Fungi	Tuber Aestivum	n/a	n/a
Bacteria	Azospirillum Brasilense Cd	TSA	SPME-GC	no
Bacteria	Bacillus Pumilus ES4	TSA	SPME-GC	no
Bacteria	Escherichia Coli DH5a	TSA	SPME-GC	no
Fungi	Ampelomyces Sp. F-a-3	na	SPME-GC/MS	No
Fungi	Ascocoryne Sarcoides NRRL 50072	Minimal medium	PTR-MS and SPME GC-MS
Fungi	Candida Sake	Yeast Nitrogen base with 1% pectin	SPME / GCMS	no
Fungi	Hypoxylon Antochroum Blaci	PDA/WA + 500 mg l^-1 Chloramphenicol	SPME-GC/MS	Yes
Fungi	Muscodor Albus CZ-620	n/a	Headspace sampler/GC-MS
Fungi	Phoma Sp. GS8-3	na	SPME-GC/MS	No
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
Fungi	Trichoderma Atroviride	Potato dextrose agar	HS-SPME/GC-MS	no
Fungi	Trichoderma Atroviride ATCC 74058	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Reesei	Potato dextrose agar	HS-SPME/GC-MS	no
Fungi	Trichoderma Virens	Potato dextrose agar	HS-SPME/GC-MS	no
Fungi	Xylaria Sp.	PDA medium	SPME-GC/MS	Yes

Methyl Benzoate

Mass-Spectra

Compound Details

Synonymous names

Methyl benzenecarboxylate

Methylbenzoate

Methylester kyseliny benzoove

QPJVMBTYPHYUOC-UHFFFAOYSA-N

benzoic acid methylester

Clorius

METHYL BENZOATE

benzoic acid methyl

Methyl benzoate, analytical standard

Niobe oil

Oniobe oil

Oxidate le

benzoic acid methyl ester

Essence of niobe

Oil of niobe

AC1L1O4G

ACMC-20aioi

Methyl ester of benzoic acid

Methylester kyseliny benzoove [Czech]

Benzoic acid, methyl ester

METHYL BENZOATE-CARBONYL-13C

SCHEMBL7200

KSC487A6F

Methyl benzoate (natural)

CHEMBL16435

NSC9394

UN2938

WLN: 1OVR

B0074

CTK3I7062

METHYL,(BENZOYLOXY)-

ACT10969

Methyl benzoate, 99%

RP20261

6618K1VJ9T

C20645

CCRIS 5851

HSDB 5283

ZINC156868

BBL010502

DTXSID5025572

LS-1945

NSC 9394

NSC-9394

OR033951

OR271133

OR377905

SBB058212

SCHEMBL4790973

STK021498

UN 2938

ZB006457

A844641

CHEBI:72775

DSSTox_CID_5572

UNII-6618K1VJ9T

AJ-13898

AK-98161

AN-42658

ANW-75136

DSSTox_GSID_25572

KB-54731

SC-18079

SCHEMBL10330498

TRA0079771

BB_SC-7167

DSSTox_RID_77836

MFCD00008421

ZINC00156868

AI3-00525

RTC-060464

ST24031184

ST51015549

TC-060464

AKOS000120640

I01-2293

J-522592

Z19825577

FEMA No. 2683

FT-0622713

MLS001050185

SMR001216584

93-58-3

Methyl benzoate, >=99% (GC)

Tox21_201832

Tox21_303198

F0001-2239

CAS-93-58-3

Methyl benzoate, >=98%, FCC, FG

Methyl benzoate, for synthesis, 98.0%

MCULE-3681534655

NCGC00091665-01

NCGC00091665-02

NCGC00256939-01

NCGC00259381-01

EINECS 202-259-7

Methyl benzoate, natural, >=98%, FCC, FG

MolPort-001-783-861

1082718-77-1

102027-EP2272817A1

102027-EP2275469A1

102027-EP2287940A1

102027-EP2289965A1

102027-EP2301983A1

102027-EP2371831A1

Methyl benzoate [UN2938] [Keep away from food]

InChI=1/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H

IUPAC name

methyl benzoate

SMILES

COC(=O)C1=CC=CC=C1

Inchi

InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

Formula

C₈H₈O₂

PubChem ID

7150

Molweight

136.15

LogP

1.98

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids Esters

mVOC Specific Details

Volatilization

The Henry's Law constant for methyl benzoate is estimated as 3.24X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 0.38 mm Hg(1), and water solubility, 2.1X10+3 mg/L(2). This Henry's Law constant indicates that methyl benzoate 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 22 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 14 days(SRC). Methyl benzoate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Methyl benzoate is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.38 mm Hg(1).
Literature: (1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds New York, NY: Amer Inst for Phys Prop Data (1989) (2) Riddick JA et al; Organic Solvents 4th ed. New York, NY: Wiley (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 adsorption of methyl benzoate was determined by a modified version of the OECD guideline 106, a batch equilibrium method, in three soils with different characteristics: an acid forest soil (Podzol), an agricultural soil (Alfisol), and a sediment. The respective Freundlich constants, Kf (1/n), for the three soils were 8.64 (0.81), 1.29 (0.85), and 1.51 (0.84)(1). Koc values for the Podzol, Alfisol and sediment were 178, 103, and 95, respectively(1). Methyl benzoate also has a reported log Koc value of 2.10 (Koc = 126)(2). Using a structure estimation method based on molecular connectivity indices(3), the Koc of methyl benzoate can be estimated to be 70(SRC). According to a classification scheme(3), methyl benzoate is expected to have moderate to high mobility in soil.
Literature: (1) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Schuurmann G et al; Environ Sci Technol 40: 7005-11 (2006) (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.38 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

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Pseudomonas Syringae S22	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Streptomyces Spp.	n/a		Schulz and Dickschat, 2007
Fungi				Dickschat 2018
Fungi	Cladosporium Sp. D-c-4	na	na	Naznin et al., 2014
Fungi	Phellinus Sp.	n/a		Stotzky and Schenk, 1976
Fungi	Phialophora Fastigiata Conant	na	na	Sunesson et al., 1995

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Pseudomonas Syringae S22	LB medium	GC/MS	Yes
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Stigmatella Sp.	n/a	n/a
Bacteria	Streptomyces Spp.	n/a	n/a
Fungi				no
Fungi	Cladosporium Sp. D-c-4	na	SPME-GC/MS	No
Fungi	Phellinus Sp.	n/a	n/a
Fungi	Phialophora Fastigiata Conant	DG18	GC/MS

1-phenylethanone

Mass-Spectra

Compound Details

Synonymous names

methylphenylketone

phenylmethylketone

Benzoylmethide

Phenylethanone

ACETOPHENONE

Acetylbenzene

Acetylbenzol

acetylphenyl

Acetofenon

Acetophenon

Acetophenone;Hypnone

ACETOPHE

KWOLFJPFCHCOCG-UHFFFAOYSA-N

Acetophenone, analytical standard

Benzoyl methide

Hypnone

Dymex

1-Phenylethanone

Methyl phenyl ketone

methyl-phenyl ketone

Phenyl methyl ketone

AC0

AC1Q1JXH

1-phenyl-ethanone

C8H8O

Ethanone,1-phenyl

Ketone, methyl phenyl

SCHEMBL737

4-acetyl-benzene

AC1L1OP7

Acetofenon [Czech]

Benzene, acetyl-

K773

KSC448E4P

ARONIS25343

Ketone, methyl phenyl-

NSC7635

A0061

Acetophenone, TraceCERT(R), certified reference material

c0117

HSDB 969

RK493WHV10

WLN: 1VR

1-Phenyl-1-ethanone

1-phenylethan-1-one

ACMC-209sb9

CHEMBL274467

DB04619

RP19373

bmse000286

C07113

CCRIS 1341

RCRA waste number U004

UNII-RK493WHV10

ZINC896628

AK110129

BC206207

DTXSID6021828

Ethanone, 1-phenyl-

FEMA Number 2009

LS-2538

NSC 7635

NSC-7635

OR000437

OR250279

OR275196

OR382463

OR382464

SBB040241

SCHEMBL8170205

USAF EK-496

ZB015099

Acetophenone, >=98%, FG

CHEBI:27632

DSSTox_CID_1828

AJ-24240

AN-24497

ANW-40963

DSSTox_GSID_21828

SC-18041

SC-32943

SCHEMBL13341485

ST2406627

BDBM50236986

DSSTox_RID_76353

MFCD00008724

ZINC00896628

AI3-00575

KB-160359

RTR-025760

ST45054137

Acetophenone, ReagentPlus(R), 99%

AKOS000119011

I01-6127

J-519533

RCRA waste no. U004

Z57127548

4CH-018671

Acetophenone, natural, 98%, FG

FEMA No. 2009

FT-0631709

FT-0694812

98-86-2

Acetophenone, 99% 500ml

Tox21_202422

Tox21_300343

F0001-2322

CAS-98-86-2

ETHYL, 2-OXO-2-PHENYL-

Acetophenone, >=98.0% (GC)

MCULE-4710225344

NCGC00248000-01

NCGC00248000-02

NCGC00254370-01

NCGC00259971-01

EINECS 202-708-7

624-EP2270006A1

624-EP2272835A1

624-EP2272844A1

624-EP2275411A2

624-EP2275418A1

624-EP2275427A1

624-EP2284165A1

624-EP2301923A1

624-EP2301983A1

624-EP2305672A1

624-EP2305682A1

624-EP2308848A1

624-EP2308851A1

624-EP2308857A1

624-EP2308865A1

624-EP2308869A1

624-EP2308879A1

624-EP2311846A1

624-EP2314295A1

624-EP2314558A1

624-EP2314583A1

624-EP2371831A1

MolPort-000-871-218

36678-EP2308851A1

36678-EP2311801A1

36678-EP2311802A1

36678-EP2311803A1

36678-EP2371814A1

37407-EP2311802A1

37407-EP2311803A1

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

InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H

IUPAC name

1-phenylethanone

SMILES

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

Inchi

InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

Formula

C₈H₈O

PubChem ID

7410

Molweight

120.151

LogP

1.53

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids Ketones

mVOC Specific Details

Volatilization

The Henry's Law constant for acetophenone was measured as 1.04X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that acetophenone 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 61 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 32 days(SRC). Acetophenone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Acetophenone is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.397 mm Hg(3).
Literature: (1) Betterton EA et al; Atmos Environ 25A: 1473-77 (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) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1989)

Soil Adsorption

The Koc of acetophenone was measured as 10, using an agricultural soil obtained from Northeastern China(1). According to a classification scheme(2), this Koc value suggests that acetophenone is expected to have very high mobility in soil(SRC).
Literature: (1) Ding Y, Wang L; Toxicol Environ Chem 78: 1-9 (2000) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #The experimental and estimated log Koc for acetophenone in several soils and sediments ranged from 1.34-2.43(1-6,8). These values are indicative of medium to high mobility in soil and low adsorption to sediments(7).
Literature: (1) Bahnick DA, Doucette WJ; Chemosphere 17: 1703-15 (1988) (2) Sabljic A; Enviorn Sci Technol 21: 358-66 (1987) (3) Banwart WL et al; J Environ Sci Health B15: 165-79 (1980) (4) Hodson J, Williams NA; Chemosphere 17: 67-77 (1988) (5) Gerstl Z, Mingelgrin U; J Environ Sci Health B19: 297-312 (1984) (6) Khan A et al; Soil Sci 128: 297-302 (1979) (7) Swann RL et al; Res Rev 85: 17-28 (1983) (8) Southworth GR, Keller JL; Water Air Soil Poll 28: 239-48 (1986)

Vapor Pressure

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

MS-Links

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Mortierella Isabellina		mor horizon of a spruce forest soil southeastern Sweden	Bengtsson et al 1991
Bacteria	Achromobacter Xylosoxidans AF411019	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Arthrobacter Nicotianae JQ071518	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Burkholderia Ambifaria LMG 17828	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al., 2013
Bacteria	Burkholderia Ambifaria LMG 19182	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al., 2013
Bacteria	Burkholderia Ambifaria LMG 19467	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al., 2013
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267	n/a		Dickschat et al., 2005_3
Bacteria	Proteus Vulgaris Sp.	na	na	Su et al., 2016
Bacteria	Providencia Rettgeri YMF3Â·00150	na	na	Su et al., 2016
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	na	na	Su et al., 2016
Bacteria	Pseudochrobactrum Saccharolyticum AM180484	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Pseudomonas Chlororaphis R47	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Frederiksbergensis S04	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Jessenii S34	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Syringae S22	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Veronii R02	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Vranovensis R01	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Stenotrophomonas Maltophilia		clinic	Preti., 2009
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	n/a		Weise et al., 2012
Fungi	Aspergillus Clavatus			Seifert and Kling 1982
Fungi	Bjerkandera Adusta CBS 595.78	n/a		Lapadatescu et al., 2000
Fungi	Mortierella Isabellina			Bengtsson et al. 1991
Fungi	Pleurotus Cystidiosus	na	na	Usami et al., 2014
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
Fungi	Trametes Suaveolens	na	near ZachersmÃ¼hle, GÃ¶ppingen, southern Germany	RÃ¶secke et al., 2000
Fungi	Verticillium Bulbillosum			Bengtsson et al. 1992
Fungi		None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al., 2007b
Fungi	Tuber Borchii	None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al., 2007b
Fungi	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
Bacteria	Bacillus Simplex	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Bacillus Subtilis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Bacillus Weihenstephanensis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Microbacterium Oxydans	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Serratia Marcescens	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Stenotrophomonas Maltophilia	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Streptomyces Lateritius	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Fungi	Cladosporium Cladosporiodes			Hedlund et al 1995
Fungi	Cladosporium Herbarum			Hedlund et al 1995
Fungi	Penicillium Spinulosum			Hedlund et al 1995

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Mortierella Isabellina	malt extact agar	diethyl extraction, GC-MS	no
Bacteria	Achromobacter Xylosoxidans AF411019	LB liquid	SPME-GC/MS
Bacteria	Arthrobacter Nicotianae JQ071518	LB liquid	SPME-GC/MS
Bacteria	Burkholderia Ambifaria LMG 17828	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Burkholderia Ambifaria LMG 19182	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Burkholderia Ambifaria LMG 19467	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267	n/a	n/a
Bacteria	Proteus Vulgaris Sp.	LB medium	SPME-GC/MS	No
Bacteria	Providencia Rettgeri YMF3Â·00150	LB medium	SPME-GC/MS	No
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	LB medium	SPME-GC/MS	No
Bacteria	Pseudochrobactrum Saccharolyticum AM180484	LB liquid	SPME-GC/MS
Bacteria	Pseudomonas Chlororaphis R47	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Frederiksbergensis S04	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Jessenii S34	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Syringae S22	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Veronii R02	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Vranovensis R01	LB medium	GC/MS	Yes
Bacteria	Stenotrophomonas Maltophilia	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	NBII	Closed airflow-system/GC-MS and PTR-MS
Fungi	Aspergillus Clavatus			no
Fungi	Bjerkandera Adusta CBS 595.78	Minimal media plus glucose and L-phenylalanine	Extraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
Fungi	Mortierella Isabellina			no
Fungi	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	No
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Fungi	Trametes Suaveolens	na	GC/MS	No
Fungi	Verticillium Bulbillosum			no
Fungi		None	None	Yes
Fungi	Tuber Borchii	None	None	Yes
Fungi	Tuber Melanosporum	None	None	Yes
Bacteria	Bacillus Simplex	n/a	n/a
Bacteria	Bacillus Subtilis	n/a	n/a
Bacteria	Bacillus Weihenstephanensis	n/a	n/a
Bacteria	Microbacterium Oxydans	n/a	n/a
Bacteria	Serratia Marcescens	n/a	n/a
Bacteria	Stenotrophomonas Maltophilia	n/a	n/a
Bacteria	Streptomyces Lateritius	n/a	n/a
Fungi	Cladosporium Cladosporiodes		GC-MS	no
Fungi	Cladosporium Herbarum		GC-MS	no
Fungi	Penicillium Spinulosum		GC-MS	no

5-methyloxolan-2-one

Mass-Spectra

Compound Details

Synonymous names

Valerolactone

Gamma Valerolactone

gamma-Pentanolactone

gamma-Valerolactone

gamma-Valeryllactone

GAEKPEKOJKCEMS-UHFFFAOYSA-N

gamma-Pentalactone

gamma-Valerolakton

4-methylbutyrolactone

y-Valerolactone

gamma-Methyl-gamma-butyrolactone

gamma-Valerolactone, analytical standard

4-Pentalactone

4-Valerolactone

4-Hydroxypentanoic acid lactone

4-Pentanolide

AC1L1PUX

AC1Q2QQE

4-Hydroxyvaleric acid lactone

4-Methyl-gamma-butyrolactone

.gamma.-Pentanolactone

.gamma.-Valerolactone

.gamma.-Pentalactone

.gamma.-Valerolakton

5-Methyltetrahydro-2-furanone

5-methyltetrahydrofuran-2-one

gamma-Valerolakton [Czech]

KSC492E8F

Pentanolide-1,4

SCHEMBL37255

4-Methyl-4-hydroxybutanoic acid lactone

CTK3J2282

(R)-?-VALEROLACTONE

5-methyloxolan-2-one

ACMC-2098zm

CHEMBL195593

NE10397

NSC33700

4-Methyl-.gamma.-butyrolactone

CCRIS 3597

Dihydro-5-methyl-2-furanone

AK117314

BBL011475

DTXSID0047618

HE000158

HE094925

HE149712

HE149713

HE294175

Jsp000712

LS-3151

STL146587

CHEBI:48569

Pentanoic acid, .gamma.-lactone

AN-22505

ANW-15920

DSSTox_GSID_47618

NSC 33700

NSC-33700

SC-19108

.gamma.-Methyl-.gamma.-butyrolactone

4-Hydroxypentanoic acid, .gamma.-lactone

5-methyl-dihydro-furan-2-one

BB_SC-7058

BDBM50168010

DSSTox_CID_27618

DSSTox_RID_82456

LMFA07040008

MFCD00005400

5-Methyldihydro-2(3H)-furanone

5-methyldihydrofuran-2(3H)-one

AI3-04327

DB-003681

KB-246622

RTR-001925

ST24029532

TR-001925

AKOS005206963

I14-1390

J-002085

BRN 0080420

FEMA No. 3103

FT-0605160

FT-0626628

gamma-Valerolactone, ReagentPlus(R), 99%

gamma-Valerolactone, natural, 95%, FG

Pentanoic acid, 4-hydroxy-, gamma-lactone

(R)-I(3)-Valerolactone

5-Methyldihydro-2(3H)-furanone #

AZ0001-0023

DIHYDRO-5-METHYL-2(3H)-FURANONE

Dihydro-5-methylfuran-2(3H)-one

EN300-61318

gamma-Valerolactone, >=99%, FCC, FG

Tox21_302624

Valeric acid, 4-hydroxy-, gamma-lactone

108-29-2

F0001-0163

Z1251171283

gamma-Valerolactone, Vetec(TM) reagent grade, 98%

MCULE-3014789527

NCGC00256671-01

CAS-108-29-2

dihydro-5-methyl-2(3H)-furanone,

EINECS 203-569-5

57129-69-8

2-FURANYL, TETRAHYDRO-2-METHYL-5-OXO-

Pentanoic acid, 4-hydroxy-, .gamma.-lactone

2(3H)-Furanone, dihydro-5-methyl-

MolPort-003-939-842

Valeric acid, 4-hydroxy-, .gamma.-lactone

2(3H)-Furanone, dihydr-5-methyl-

(.+/-.)-4-Methylbutyrolactone

148666-EP2289879A1

148666-EP2374895A1

4,5-Dihydro-5-methyl-2(3H)-furanone

(.+/-.)-.gamma.-Valerolactone

5-17-09-00024 (Beilstein Handbook Reference)

2(3H)-Furanone, dihydro-5-methyl-, (.+/-.)-

IUPAC name

5-methyloxolan-2-one

SMILES

CC1CCC(=O)O1

Inchi

InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3

Formula

C₅H₈O₂

PubChem ID

7921

Molweight

100.117

LogP

0.57

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Lactone Ketone lactones esters heterocyclic compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 137189

MS-MS Spectrum 46256

MS-MS Spectrum 137187

MS-MS Spectrum 137188

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Pseudomonas Frederiksbergensis S04	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Vranovensis R01	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Loktanella Sp. Bio-204	n/a		Dickschat et al., 2005_4
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Collimonas Fungivorans Ter331	n/a		Garbeva et al., 2013
Bacteria	Collimonas Pratensis Ter91	n/a		Garbeva et al., 2013
Bacteria	Paenibacillus Sp. P4	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al., 2014
Bacteria	Dinoroseobacter Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Loktanella Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a		Dickschat et al., 2007
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Sp.	n/a		Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Pseudomonas Frederiksbergensis S04	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Vranovensis R01	LB medium	GC/MS	Yes
Bacteria	Loktanella Sp. Bio-204	n/a	n/a
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Collimonas Fungivorans Ter331	sand supplemented with artificial root exudates	Headspace trapping/GC-MS
Bacteria	Collimonas Pratensis Ter91	sand supplemented with artificial root exudates	Headspace trapping/GC-MS
Bacteria	Paenibacillus Sp. P4	sand containing artificial root exudates	GC/MS	No
Bacteria	Dinoroseobacter Sp.	n/a	n/a
Bacteria	Loktanella Sp.	n/a	n/a
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a	n/a
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Stigmatella Sp.	n/a	n/a

Undecan-2-one

Mass-Spectra

Compound Details

Synonymous names

Methylnonylketone

UNDECANONE

KYWIYKKSMDLRDC-UHFFFAOYSA-N

Rue ketone

Nonyl methyl ketone

Methyl nonyl ketone

2-Hendecanone

2-Oxoundecane

2-Undecanone

AC1L1QEM

2-undecanon

Methyl Nonyl Ketone FCC

YV5DSO8CY9

METHYL N-NONYL KETONE

Ketone, methyl nonyl

AC1Q5H8X

UNII-YV5DSO8CY9

Undecan-2-one

KSC176M2T

L352

MGK Dog and Cat Repellent

ACMC-1C77Q

Mgk dog & cat repellent

NSC4028

U0006

CTK0H6629

DB08688

SCHEMBL117635

SCHEMBL249443

Undecanone-(2)

C01875

HSDB 7431

WLN: 9V1

2-Undecanone (natural)

SBB060389

AN-1415

NSC-4028

NSC 4028

STL146552

LS-3143

LP003930

Jsp000923

BBL011441

CHEMBL1236582

DTXSID2021943

ZINC1529305

CHEBI:17700

DSSTox_CID_1943

A802493

DSSTox_GSID_21943

ANW-16393

Caswell No. 573O

2-Undecanone, 99%

LMFA12000002

BB_SC-6944

MFCD00009583

DSSTox_RID_76418

AI3-03081

TR-002375

ST51046579

RTR-002375

Q-201393

EPA Pesticide Chemical Code 044102

Methyl nonyl ketone (MNK)
Nonyl methyl ketone
Methyldecananone
2-Hendecanone
Undecanone
IBI-246

BB_SC-06944

AKOS005720838

FEMA No. 3093

FT-0613466

BRN 1749573

I14-10598

2-Undecanone, natural, FCC, FG

Tox21_301385

112-12-9

MCULE-6858373499

NCGC00255160-01

NCGC00164003-01

CAS-112-12-9

EINECS 203-937-5

53452-70-3

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

MolPort-003-933-723

IUPAC name

undecan-2-one

SMILES

CCCCCCCCCC(=O)C

Inchi

InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3

Formula

C₁₁H₂₂O

PubChem ID

8163

Molweight

170.296

LogP

3.92

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones Ketone

mVOC Specific Details

Boiling Point

Degree	Reference
231.5 deg C	Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V5: 5176

Volatilization

The Henry's Law constant for 2-undecanone is 6.36X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 2-undecanone 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 13 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 11 days(SRC). 2-Undecanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Undecanone is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 4.1X10-2 mm Hg(3).
Literature: (1) Buttery RG et al: J Agric Food Chem 17:385-9 (1960) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY,NY: McGraw-Hill 6th ed (1984)

Solubility

Insoluble in water. Soluble in ethanol, ether, acetone, benzene, carbon tetrachloride, chloroform.
Literature: Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V5: 5176
Literature: #In water, 20 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 Mar 3, 2006: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2-undecanone can be estimated to be 278(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2-undecanone is expected to have moderate mobility in soil.
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
4.1X10-2 mm Hg	Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY, NY: McGraw-Hill 6th ed (1984)

MS-Links

MS-MS Spectrum 131752

MS-MS Spectrum 72760

MS-MS Spectrum 131751

MS-MS Spectrum 72761

MS-MS Spectrum 131753

MS-MS Spectrum 72759

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Amyloliquefaciens IN937a	triggers induced systemic resistance (ISR) in Arabidopsis	na	Ryu et al., 2004
Bacteria	Bacillus Cereus ATCC 14570		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Bacillus Polymyxa ATCC 842		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Bacillus Simplex	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Bacillus Subtilis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Bacillus Subtilis GB03	triggers induced systemic resistance (ISR) in Arabidopsis	na	Ryu et al., 2004
Bacteria	Bacillus Weihenstephanensis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Burkholderia Ambifaria LMG 17828	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere	Groenhagen et al., 2013
Bacteria	Burkholderia Ambifaria LMG 19182	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere	Groenhagen et al., 2013
Bacteria	Burkholderia Andropogonis LMG 2129	n/a		Blom et al., 2011
Bacteria	Burkholderia Caribensis LMG 18531	n/a		Blom et al., 2011
Bacteria	Burkholderia Caryophylli LMG 2155	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222 358		Rhizosphere	Blom et al., 2011
Bacteria	Burkholderia Fungorum LMG 16225	n/a		Blom et al., 2011
Bacteria	Burkholderia Gladioli LMG 2216	n/a		Blom et al., 2011
Bacteria	Burkholderia Glathei LMG 14190	n/a		Blom et al., 2011
Bacteria	Burkholderia Glumae LMG 2196	n/a		Blom et al., 2011
Bacteria	Burkholderia Graminis LMG 18924	n/a		Blom et al., 2011
Bacteria	Burkholderia Hospita LMG 20598	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 22485	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 6993	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenazinium LMG 2247	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenoliruptrix LMG 22037	n/a		Blom et al., 2011
Bacteria	Burkholderia Phytofirmans LMG 22487	n/a		Blom et al., 2011
Bacteria	Burkholderia Pyrrocinia LMG 21822	n/a		Blom et al., 2011
Bacteria	Burkholderia Terricola LMG 20594	n/a		Blom et al., 2011
Bacteria	Burkholderia Tropica LMG 22274	n/a		Blom et al., 2011
Bacteria	Burkholderia Xenovorans LMG 21463	n/a		Blom et al., 2011
Bacteria	Chromobacterium Violaceum CV0	n/a		Blom et al., 2011
Bacteria	Citrobacter Freundii ATCC 33128		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Corynebacterium Accolens V12028		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Jeikeum V12131		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Jeikeum V12209		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Minutissimum ATCC 23348		clinical isolate,trunk of adult female	Lemfack et al. 2016
Bacteria	Corynebacterium Striatum RV2		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Striatum V6894		clinical isolate	Lemfack et al. 2016
Bacteria	Enterobacter Aerogenes ATCC 13048		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Enterobacter Aerogenes KY2		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Enterobacter Cloacae ATCC 13047		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Enterococcus Durans ATCC 19432		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Enterococcus Faecium ATCC 19434		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Escherichia Coli	n/a		Elgaali et al., 2002
Bacteria	Escherichia Coli ATCC 25922		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Escherichia Coli O157:H7		China Center of Industrial culture Collection, China General Microbiological Culture Collection Center	Chen et Al. 2016
Bacteria	Escherichia Coli OP50	n/a		Blom et al., 2011
Bacteria	Klebsiella Pneumoniae	n/a		Elgaali et al., 2002
Bacteria	Lactobacillus Lactis ATCC 11454		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Lactobacillus Lactis ATCC 11955		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Lactobacillus Rhamnosus LSL 222	na	na	PogaÄiÄ‡ et al., 2016
Bacteria	Leuconostoc Mesenteroides ATCC 8086		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Listeria Monocytogenes ATCC 19115		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Microbacterium Oxydans	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Pandoraea Norimbergensis LMG 18379	n/a		Blom et al., 2011
Bacteria	Pseudomonas Aeruginosa PA01	na	na	Briard et al., 2016
Bacteria	Pseudomonas Aurantiaca	n/a		Fernando et al., 2005
Bacteria	Pseudomonas Brassicacearum USB2101	reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cells	rhizosphere of bean plants, southern Italy	Giorgio et al., 2015
Bacteria	Pseudomonas Brassicacearum USB2102	reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cells	rhizosphere of bean plants, southern Italy	Giorgio et al., 2015
Bacteria	Pseudomonas Brassicacearum USB2104	reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cells	rhizosphere of bean plants, southern Italy	Giorgio et al., 2015
Bacteria	Pseudomonas Chlororaphis	n/a		Fernando et al., 2005
Bacteria	Pseudomonas Chlororaphis 450	inhibits growth of Synechococcus sp. PCC 7942 and Rhizoctonia solani, kills Caenorhabditis elegans	Rhizosphere of maize, Kiev region, Ukraine	Popova et al., 2014
Bacteria	Pseudomonas Corrugate	n/a		Fernando et al., 2005
Bacteria	Pseudomonas Fluorescens	n/a		Fernando et al., 2005
Bacteria	Pseudomonas Fluorescens ATCC 13525		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Pseudomonas Fluorescens WCS 417r	n/a		Blom et al., 2011
Bacteria	Pseudomonas Jessenii S34	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Putida ISOf	n/a		Blom et al., 2011
Bacteria	Pseudomonas Putida USB2105	reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cells	rhizosphere of bean plants, southern Italy	Giorgio et al., 2015
Bacteria	Pseudomonas Tolaasii NCPPB 2192	na	na	Cantore et al., 2015
Bacteria	Pseudomonas Tolaasii USB66	na	na	Cantore et al., 2015
Bacteria	Salmonella Enterica Serovar Enteritidis		China Center of Industrial culture Collection, China General Microbiological Culture Collection Center	Chen et Al. 2016
Bacteria	Salmonella Paratyphi KY		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Schewanella Putrefaciens ATCC 8071		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Serratia Entomophilia A1MO2	n/a		Blom et al., 2011
Bacteria	Serratia Marcescens	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Serratia Marcescens Db11	n/a		Weise et al., 2014
Bacteria	Serratia Marcescens MG1	n/a		Blom et al., 2011
Bacteria	Serratia Odorifera DSM 4582	n/a		Weise et al., 2014
Bacteria	Serratia Plymuthica 4Rx13	n/a		Weise et al., 2014
Bacteria	Serratia Plymuthica AS9	n/a		Weise et al., 2014
Bacteria	Serratia Plymuthica HRO-C48	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica IC14	n/a		Blom et al., 2011
Bacteria	Serratia Proteamaculans 568	n/a		Weise et al., 2014
Bacteria	Serratia Proteamaculans B5a	n/a		Blom et al., 2011
Bacteria	Serratia Spp. B2675	n/a		Bruce et al., 2004
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Bacteria	Shigella Flexneri CGCMCC 1.1868		China Center of Industrial culture Collection, China General Microbiological Culture Collection Center	Chen et Al. 2016
Bacteria	Shigella Sonnei		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Shigella Sonnei ATCCV 25931		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Staphylococcus Epidermidis ATCC 12228			Lemfack et al. 2016
Bacteria	Staphylococcus Epidermidis ATCC 14990		clinical isolate,nose	Lemfack et al. 2016
Bacteria	Staphylococcus Epidermidis DSM 3269		clinical isolate,catheter	Lemfack et al. 2016
Bacteria	Staphylococcus Epidermidis RP62A		clinical isolate,catheter	Lemfack et al. 2016
Bacteria	Staphylococcus Haemolyticus CCM 2729		clinical isolate,human skin	Lemfack et al. 2016
Bacteria	Staphylococcus Saccharolyticus B5709		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Schleiferi DSMZ 4807		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Schleiferi H34		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Schleiferi V431		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Warneri CCM 2730		clinical isolate,human skin	Lemfack et al. 2016
Bacteria	Stenotrophomonas Maltophilia	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	n/a		Blom et al., 2011
Bacteria	Streptococcus Agalactiae ATCC 27541		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Streptococcus Thermophilus ATCC 14485		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Streptomyces Lateritius	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Fungi	Aspergillus Sp.			Takeuchi et al. 2015
Fungi	Fusarium Solani			Takeuchi et al. 2013
Fungi	Ganoderma Lucidum	na	saprophytic on deciduous trees	Ziegenbein et al., 2006
Fungi	Penicillium Spp			Takeuchi et al. 2016
Fungi	Pleurotus Cystidiosus	na	na	Usami et al., 2014
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
Fungi	Spongiporus Leucomallellus	na	saprophytic mostly on wet, old pines	Ziegenbein et al., 2006
Fungi	Trichoderma Atroviride	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Trichoderma Atroviride ATCC 74058	n/a		Stoppacher et al., 2010
Fungi	Trichoderma Reesei			Crutcher et al., 2013
Fungi	Trichoderma Virens			Crutcher et al., 2013
Fungi	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
Fungi	Tuber Borchii	None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al., 2007b
Fungi	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
Bacteria	Serratia Sp.	Might be involved in inhibition of fungal growth.		Schulz and Dickschat, 2007
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5
Bacteria	Wautersiella Falsenii AM238687	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	n/a		Weise et al., 2012

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Amyloliquefaciens IN937a	Murashige and Skoog medium	capillary GC;GC/MS	Yes
Bacteria	Bacillus Cereus ATCC 14570	TS broth	GC-MS SPME	yes
Bacteria	Bacillus Polymyxa ATCC 842	TS broth	GC-MS SPME	yes
Bacteria	Bacillus Simplex	n/a	n/a
Bacteria	Bacillus Subtilis	n/a	n/a
Bacteria	Bacillus Subtilis GB03	Murashige and Skoog medium	capillary GC;GC/MS	Yes
Bacteria	Bacillus Weihenstephanensis	n/a	n/a
Bacteria	Burkholderia Ambifaria LMG 17828	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Burkholderia Ambifaria LMG 19182	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Burkholderia Andropogonis LMG 2129	LB and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caribensis LMG 18531	LB and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caryophylli LMG 2155	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222 358	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	Yes
Bacteria	Burkholderia Fungorum LMG 16225	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Gladioli LMG 2216	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glathei LMG 14190	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glumae LMG 2196	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Graminis LMG 18924	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Hospita LMG 20598	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 22485	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 6993	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenazinium LMG 2247	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenoliruptrix LMG 22037	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phytofirmans LMG 22487	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Pyrrocinia LMG 21822	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Terricola LMG 20594	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Tropica LMG 22274	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Xenovorans LMG 21463	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Chromobacterium Violaceum CV0	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Citrobacter Freundii ATCC 33128	TS broth	GC-MS SPME	yes
Bacteria	Corynebacterium Accolens V12028	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Jeikeum V12131	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Jeikeum V12209	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Minutissimum ATCC 23348	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Striatum RV2	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Striatum V6894	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Enterobacter Aerogenes ATCC 13048	TS broth	GC-MS SPME	yes
Bacteria	Enterobacter Aerogenes KY2	TS broth	GC-MS SPME	yes
Bacteria	Enterobacter Cloacae ATCC 13047	TS broth	GC-MS SPME	yes
Bacteria	Enterococcus Durans ATCC 19432	TS broth	GC-MS SPME	yes
Bacteria	Enterococcus Faecium ATCC 19434	TS broth	GC-MS SPME	yes
Bacteria	Escherichia Coli	TS broth	HS-SPME/GC-MS
Bacteria	Escherichia Coli ATCC 25922	TS broth	GC-MS SPME	yes
Bacteria	Escherichia Coli O157:H7	Trypticase Soy Broth (TSB)	HS-SPME/'GC-MS	no
Bacteria	Escherichia Coli OP50	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Klebsiella Pneumoniae	TS broth	HS-SPME/GC-MS
Bacteria	Lactobacillus Lactis ATCC 11454	TS broth	GC-MS SPME	yes
Bacteria	Lactobacillus Lactis ATCC 11955	TS broth	GC-MS SPME	yes
Bacteria	Lactobacillus Rhamnosus LSL 222	curd-based broth medium	GC/MS	Yes
Bacteria	Leuconostoc Mesenteroides ATCC 8086	TS broth	GC-MS SPME	yes
Bacteria	Listeria Monocytogenes ATCC 19115	TS broth	GC-MS SPME	yes
Bacteria	Microbacterium Oxydans	n/a	n/a
Bacteria	Pandoraea Norimbergensis LMG 18379	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Aeruginosa PA01	minimal medium/ Brian medium	SPME-GC/MS	No
Bacteria	Pseudomonas Aurantiaca	n/a	n/a
Bacteria	Pseudomonas Brassicacearum USB2101	King's B Agar	SPME-GC/MS	No
Bacteria	Pseudomonas Brassicacearum USB2102	King's B Agar	SPME-GC/MS	No
Bacteria	Pseudomonas Brassicacearum USB2104	King's B Agar	SPME-GC/MS	No
Bacteria	Pseudomonas Chlororaphis	n/a	n/a
Bacteria	Pseudomonas Chlororaphis 450	LB medium	SPME-GC/MS	No
Bacteria	Pseudomonas Corrugate	n/a	n/a
Bacteria	Pseudomonas Fluorescens	n/a	n/a
Bacteria	Pseudomonas Fluorescens ATCC 13525	TS broth	GC-MS SPME	yes
Bacteria	Pseudomonas Fluorescens WCS 417r	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Jessenii S34	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Putida ISOf	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Putida USB2105	King's B Agar	SPME-GC/MS	No
Bacteria	Pseudomonas Tolaasii NCPPB 2192	KB	SPME-GC
Bacteria	Pseudomonas Tolaasii USB66	KB	SPME-GC
Bacteria	Salmonella Enterica Serovar Enteritidis	Trypticase Soy Broth (TSB)	HS-SPME/'GC-MS	no
Bacteria	Salmonella Paratyphi KY	TS broth	GC-MS SPME	yes
Bacteria	Schewanella Putrefaciens ATCC 8071	TS broth	GC-MS SPME	yes
Bacteria	Serratia Entomophilia A1MO2	LB and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Marcescens	n/a	n/a
Bacteria	Serratia Marcescens Db11	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Marcescens MG1	LB, MS, Angle and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Odorifera DSM 4582	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Plymuthica 4Rx13	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Plymuthica AS9	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Plymuthica HRO-C48	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)
Bacteria	Serratia Plymuthica IC14	LB, MS, Angle and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Proteamaculans 568	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Proteamaculans B5a	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)
Bacteria	Serratia Spp. B2675	n/a	n/a
Bacteria	Serratia Spp. B675	n/a	n/a
Bacteria	Shigella Flexneri CGCMCC 1.1868	Trypticase Soy Broth (TSB)	HS-SPME/'GC-MS	no
Bacteria	Shigella Sonnei	TS broth	GC-MS Super Q	yes
Bacteria	Shigella Sonnei ATCCV 25931	TS broth	GC-MS SPME	yes
Bacteria	Staphylococcus Epidermidis ATCC 12228	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Epidermidis ATCC 14990	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Epidermidis DSM 3269	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Epidermidis RP62A	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Haemolyticus CCM 2729	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Saccharolyticus B5709	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Schleiferi DSMZ 4807	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Schleiferi H34	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Schleiferi V431	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Warneri CCM 2730	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Stenotrophomonas Maltophilia	n/a	n/a
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Streptococcus Agalactiae ATCC 27541	TS broth	GC-MS SPME	yes
Bacteria	Streptococcus Thermophilus ATCC 14485	TS broth	GC-MS SPME	yes
Bacteria	Streptomyces Lateritius	n/a	n/a
Fungi	Aspergillus Sp.			no
Fungi	Fusarium Solani			no
Fungi	Ganoderma Lucidum	na	GC/MS	No
Fungi	Penicillium Spp			no
Fungi	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	No
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Fungi	Spongiporus Leucomallellus	na	GC/MS	No
Fungi	Trichoderma Atroviride	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Trichoderma Atroviride ATCC 74058	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Reesei	Potato dextrose agar	HS-SPME/GC-MS	no
Fungi	Trichoderma Virens	Potato dextrose agar	HS-SPME/GC-MS	no
Fungi	Tuber Aestivum	n/a	n/a
Fungi	Tuber Borchii	None	None	Yes
Fungi	Tuber Melanosporum	n/a	n/a
Bacteria	Serratia Sp.	n/a	n/a
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Wautersiella Falsenii AM238687	LB liquid	SPME-GC/MS
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	NBII	Closed airflow-system/GC-MS and PTR-MS

Tetradecan-1-ol

Mass-Spectra

Compound Details

Synonymous names

tetradecylalcohol

Tetradecanol

HLZKNKRTKFSKGZ-UHFFFAOYSA-N

Tetradecyl alcohol

1-Hydroxytetradecane

Myristic alcohol

Myristyl alcohol

Myristyl cetyl alcohol

n-Tetradecanol

n-Tetradecyl alcohol

1-TETRADECANOL

Lanette K

Loxanol V

tetradecan1-ol

Tetradecanol-1

AC1L1QIG

1-Tetradecyl alcohol

Lanette Wax KS

AC1Q2W5U

AC1Q2W5V

AC1Q7CQ3

C14 alcohol

n-Tetradecanol-1

Tetradecan-1-ol

ACMC-1BY8P

kalcohl 40

Lanette 14

Lorol C14

Adol 18

Alfol 14

Epal 14

KSC177C3R

Myristyl Alcohol, pharmaceutical secondary standard; traceable to USP

UNII-2C8M6XLB5C component HLZKNKRTKFSKGZ-UHFFFAOYSA-N

CHEMBL24022

Dehydag wax 14

NSC8549

SCHEMBL20286

Tetradecanol (7CI)

Alcohol(C14)

Alcohols, C14

B0251

CTK0H7138

HMDB11638

Myristyl alcohol (NF)

Myristyl alcohol [NF]

n-Tetradecan-1-ol

Philcohol 1400

Dytol R-52

Kalcohl 4098

Kalcol 4098

Lorol C 14

UNII-135SF8G7FQ component HLZKNKRTKFSKGZ-UHFFFAOYSA-N

UNII-S4827SZE3L component HLZKNKRTKFSKGZ-UHFFFAOYSA-N

Conol 1495

D05097

Fatty alcohol(C14)

HSDB 5168

V42034O9PU

WLN: Q14

AK114207

BC677883

DTXSID9026926

LP002953

LS-2972

Myristyl alcohol, United States Pharmacopeia (USP) Reference Standard

NSC 8549

NSC-8549

SBB060166

STL453593

UNII-B1K89384RJ component HLZKNKRTKFSKGZ-UHFFFAOYSA-N

1-Tetradecanol, 97%

C10-16 Alcohols

C12-16 Alcohols

C14-15 alcohol

CHEBI:77417

DSSTox_CID_6926

UNII-V42034O9PU

ZINC1644076

AN-43149

ANW-16516

BP-30124

DSSTox_GSID_26926

ST2419991

TRA0009129

DSSTox_RID_78257

Fatty alcohol (C14)

LMFA05000041

MFCD00004757

Nacol 14-95

ACM27196005

AI3-00943

CS-W004294

KB-161504

RTR-002470

ST51046400

TR-002470

AKOS009031495

Alcohols, C10-16

Alcohols, C12-15

Alcohols, C12-16

Alcohols, C14-15

EPA Pesticide Chemical Code 001510

J-002824

(C14-C18)Alkyl alcohol

BRN 1742652

FT-0608311

I14-17890

Tox21_201842

Tox21_300538

112-72-1

(C10-C16) Alkyl alcohol

(C12-C16) Alkyl alcohol

(C14-C18) Alkyl alcohol

(C14-C18)-Alkyl alcohol

8032-14-2

MCULE-8719320111

Mixed fatty alcohols (C10-C16)

NCGC00164345-01

NCGC00164345-02

NCGC00164345-03

NCGC00254322-01

NCGC00259391-01

CAS-112-72-1

EINECS 204-000-3

EINECS 267-009-1

EINECS 267-019-6

EINECS 268-107-7

EINECS 269-790-4

EINECS 272-490-6

EINECS 275-983-4

52439-75-5

60650-34-2

62683-39-0

63393-82-8

67762-41-8

67762-42-9

68002-95-9

68855-56-1

71750-71-5

75782-87-5

1-Tetradecanol, 97% 100g

EC 616-261-4

SDA 15-060-00

1-Tetradecanol, Selectophore(TM), >=99.0%

1-Tetradecanol, Vetec(TM) reagent grade, 97%

126339-59-1

126339-60-4

150138-88-8

179607-28-4

189021-36-1

209343-53-3

MolPort-001-792-071

Ea paragraph sign(1)Thorn cent (1/4)

1-Tetradecanol, purum, >=95.0% (GC)

67905-32-2 (aluminum salt)

(C14-C22) and (C16-C22)Unsaturated alkylalcohol

F7FCB87C-0FA4-412A-BC8C-BE5C952BC1E0

4-01-00-01864 (Beilstein Handbook Reference)

Alcohols, C14-22 and C16-22-unsatd.

IUPAC name

tetradecan-1-ol

SMILES

CCCCCCCCCCCCCCO

Inchi

InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3

Formula

C₁₄H₃₀O

PubChem ID

8209

Molweight

214.393

LogP

5.25

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols

mVOC Specific Details

Volatilization

The Henry's Law constant for 1-tetradecanol is reported as 1.04X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that 1-tetradecanol 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 17 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 10 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 20-55 months if adsorption is considered(3). 1-Tetradecanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Tetradecanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.1X10-4 mm Hg(4).
Literature: (1) Yaws CL et al; Waste Manag 17: 541-7 (1997) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) 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

In water, 1.91X10-1 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. 1037
Literature: #In water, 0.30 mg/L at 25 deg C
Literature: Yaws CL et al; Waste Manag 17: 541-7 (1997)
Literature: #Very soluble in ethanol, ether, acetone, benzene, chloroform
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-498
Literature: #Soluble in ether, slightly soluble in alcohol
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1180

Soil Adsorption

Koc values of 18,197-26,303 were reported for 1-tetradecanol in humic acid(1). According to a classification scheme(2), this Koc range suggests that 1-dodecanol is expected to be immobile in soil. Koc values of 5248-12,882, 19,953-32,256, 23,320-64,060 and 44,136-70,202 were reported for 1-tetradecanol in activated sludge, sediment, suspended solids and suspended solids with activated sludge, respectively(1).
Literature: (1) vanCompernolle R et al; Ecotox Environ Saf 64: 61-74 (2006) (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
1.1X10-4 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 87342

MS-MS Spectrum 149827

MS-MS Spectrum 149826

MS-MS Spectrum 149828

MS-MS Spectrum 87343

MS-MS Spectrum 87344

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Megaterium USB2103	na	rhizosphere of bean plants, southern Italy	Giorgio et al., 2015
Bacteria	Escherichia Coli	n/a		Tait et al., 2014
Bacteria	Klebsiella Pneumoniae	n/a		Tait et al., 2014
Bacteria	Loktanella Sp. Bio-204	n/a		Dickschat et al., 2005_4
Bacteria	Staphylococcus Aureus	n/a		Tait et al., 2014
Bacteria	Nannocystis Exedens Na EB37	n/a		Dickschat et al., 2007
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a		Dickschat et al., 2007
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5
Bacteria	Enterobacter Cloacae	n/a		Arnold and Senter, 1998
Bacteria	Salmonella Enteritidis	n/a		Arnold and Senter, 1998

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Megaterium USB2103	King's B Agar	SPME-GC/MS	No
Bacteria	Escherichia Coli	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Klebsiella Pneumoniae	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Loktanella Sp. Bio-204	n/a	n/a
Bacteria	Staphylococcus Aureus	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Nannocystis Exedens Na EB37	n/a	n/a
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Enterobacter Cloacae		HS-SPME/GC-MS
Bacteria	Salmonella Enteritidis		HS-SPME/GC-MS

3,7,11-trimethyldodeca-1,6,10-trien-3-ol

Compound Details

Synonymous names

NEROLIDOL

FQTLCLSUCSAZDY-UHFFFAOYSA-N

Stirrup

dextro-nerolidol

AC1L1RVY

ACMC-1BP9D

KSC175G6D

(Z)-Nerolidol

CTK0H5361

CHEMBL3182436

DTXSID3022247

(+)-Nerolidol

SpecPlus_000303

Spectrum_001222

DSSTox_CID_2247

DSSTox_GSID_22247

KBioGR_002080

KBioSS_001702

AN-19344

4CN-2161

DSSTox_RID_76528

Spectrum2_001507

Spectrum3_001539

Spectrum4_001720

SPBio_001553

KBio2_006838

KBio3_002458

KBio2_004270

KBio2_001702

KBio1_001343

DivK1c_006399

Tox21_301382

142-50-7

7212-44-4

MCULE-1929267041

NCGC00255198-01

NCGC00344526-01

CAS-7212-44-4

1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-

1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (3S,6E)-

1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (3S,6Z)-

IUPAC name

3,7,11-trimethyldodeca-1,6,10-trien-3-ol

SMILES

CC(=CCCC(=CCCC(C)(C=C)O)C)C

Inchi

InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3

Formula

C₁₅H₂₆O

PubChem ID

8888

Molweight

222.372

LogP

4.31

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols Alkenes terpenes

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	Dickschat et al., 2005_5
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	Dickschat et al., 2005_5
Fungi	Trichoderma Harzianum T-E5 CCTCC AF2012011	n/a	Zhang et al., 2014

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Fungi	Trichoderma Harzianum T-E5 CCTCC AF2012011	Minimal media	SPME/GC-MS

6-methylhept-5-en-2-one

Mass-Spectra

Compound Details

Synonymous names

Methylheptenone

UHEPJGULSIKKTP-UHFFFAOYSA-N

Sulcatone

0VT

AC1L1TZM

ACMC-1BRGW

Heptenone, methyl-

KSC495C6F

CHEMBL46340

CTK3J5162

X5960

M0252

SCHEMBL157735

NSC66569

NSC15294

ZINC896810

HSDB 5565

C07287

AK116810

Jsp000828

BBL027733

DTXSID5021629

LP088129

LS-2930

ZB015110

STK801685

OR025066

DSSTox_CID_1629

M-7412

CHEBI:16310

NSC-66569

DSSTox_GSID_21629

CJ-04497

TRA0077074

ST2412448

AN-23441

AN-22632

NSC-15294

NSC 15294

AJ-24254

LMFA12000039

ZINC00896810

MFCD00008905

DSSTox_RID_76244

BB_NC-0183

448353S93V

DB-040945

TR-002204

AI3-05639

KB-199571

RTR-002204

W-108682

AKOS006034959

BRN 1741705

FEMA No. 2707

FT-0621226

6-methylheptan-5-ene-2-one

UNII-448353S93V

2-Oxo-6-methylhept-5-ene

2-Methyl-6-oxo-2-heptene

6-Methyl-5-heptene-2-one

I14-17859

6-METHYL-5-HEPTEN-2-ONE

6-Methyl-5-Hepten-2-One Natural

6-Methylhept-5-en-2-one

Tox21_201381

Tox21_302899

2-Methyl-2-hepten-6-one

409-02-9

110-93-0

NCGC00256420-01

NCGC00258932-01

NCGC00249039-01

MCULE-3832720881

6-Methyl-5-hepten-2-one, analytical standard

CAS-110-93-0

EINECS 203-816-7

EINECS 206-990-2

6-methyl-hept-5-en-2-one

2-methyl-hept-2-en-6-one

6-Methyl hept-5-en-2-one

132958-67-9

129085-68-3

MolPort-001-788-424

5-HEPTEN-2-ONE, 6-METHYL-

6-Methyl-5-hepten-2-one (natural)

6-Methyl-5-hepten-2-one, 99%

4-01-00-03493 (Beilstein Handbook Reference)

6-Methyl-5-hepten-2-one, natural, >=98%, FCC

6-Methyl-5-hepten-2-one, >=98%, FCC, FG

6-Methyl-5-hepten-2-one, natural, >=98.0%, FCC

IUPAC name

6-methylhept-5-en-2-one

SMILES

CC(=CCCC(=O)C)C

Inchi

InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3

Formula

C₈H₁₄O

PubChem ID

9862

Molweight

126.199

LogP

2.02

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alkenes Ketones terpenes

mVOC Specific Details

Boiling Point

Degree	Reference
173 DEG C @ 760 MM HG	Weast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. C-330

Solubility

INSOL IN WATER; SOL IN ALL PROP WITH ALCOHOL, ETHER
Literature: Weast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. C-330

MS-Links

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Streptomyces			Jones et al. eLife 2017;6:e21738.
Bacteria	Calothrix Parietina PCC 6303	n/a		Hoeckelmann et al., 2004
Bacteria	Cyanobacteria	n/a		Hoeckelmann et al., 2004
Bacteria	Dinoroseobacter Shibae Strain DFL-27	n/a		Dickschat et al., 2005_4
Bacteria	Loktanella Sp. Bio-204	n/a		Dickschat et al., 2005_4
Bacteria	Myxobacterium Spp.	n/a		Dickschat et al., 2004
Bacteria	Phormidium Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Plectonema Notatum	n/a		Hoeckelmann et al., 2004
Bacteria	Plectonema Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Rivularia Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Saccharomonospora Rectivirgula DSM 43113	na	soil	Wilkins, 1996
Bacteria	Saccharomonospora Viridis DSM 43017	na	soil	Wilkins, 1996
Bacteria	Thermoactinomyces Vulgaris DSM 43016	na	soil	Wilkins, 1996
Bacteria	Tolypothrix Distorta	n/a		Hoeckelmann et al., 2004
Fungi	Fusarium Graminearum 15AcDON	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON 1001ta	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON ZFR 29	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_4	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_5	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_6	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_7	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_8	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_9	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 1002t	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 11791	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 1509	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 8046	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON NRRL38369	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON NRRL6394	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 15	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 37	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 51	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV 357	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 119	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 23	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 48	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_5	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_6	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_7	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_8	n/a		Busko et al., 2014
Fungi	Trichodema Pseudokoningii	n/a		Wheatley et al., 1997
Fungi	Trichodema Viride	n/a		Wheatley et al., 1997
Fungi	Trichoderma Viride			Hung et al., 2013
Fungi	Ganoderma Lucidum	na	saprophytic on deciduous trees	Ziegenbein et al., 2006
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2
Bacteria	Actinomycetes Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Calothrix Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Myxococcus Xanthus	n/a		Schulz and Dickschat, 2007
Bacteria	Phormidium Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Plectonema	n/a		Schulz and Dickschat, 2007
Bacteria	Rivularia Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Tolypothrix	n/a		Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Streptomyces	YPD agar	GCxGC-TOFMS	no
Bacteria	Calothrix Parietina PCC 6303	n/a	n/a
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Dinoroseobacter Shibae Strain DFL-27	n/a	n/a
Bacteria	Loktanella Sp. Bio-204	n/a	n/a
Bacteria	Myxobacterium Spp.	n/a	n/a
Bacteria	Phormidium Sp.	n/a	n/a
Bacteria	Plectonema Notatum	n/a	n/a
Bacteria	Plectonema Sp.	n/a	n/a
Bacteria	Rivularia Sp.	n/a	n/a
Bacteria	Saccharomonospora Rectivirgula DSM 43113	Nutrient agar CM3	GC/MS
Bacteria	Saccharomonospora Viridis DSM 43017	Nutrient agar CM3	GC/MS
Bacteria	Thermoactinomyces Vulgaris DSM 43016	Nutrient agar CM3	GC/MS
Bacteria	Tolypothrix Distorta	n/a	n/a
Fungi	Fusarium Graminearum 15AcDON	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON 1001ta	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON ZFR 29	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_4	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_9	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1002t	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 11791	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1509	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 8046	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL38369	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL6394	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 15	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 37	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 51	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV 357	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 119	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 23	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 48	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Trichodema Pseudokoningii	Malt extract	GC/MS
Fungi	Trichodema Viride	Malt extract	GC/MS
Fungi	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	Yes
Fungi	Ganoderma Lucidum	na	GC/MS	No
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a
Bacteria	Actinomycetes Spp.	n/a	n/a
Bacteria	Calothrix Spp.	n/a	n/a
Bacteria	Myxococcus Xanthus	n/a	n/a
Bacteria	Plectonema	n/a	n/a
Bacteria	Tolypothrix	n/a	n/a

6,10,14-trimethylpentadecan-2-one

Mass-Spectra

Compound Details

Synonymous names

Hexahydrofarnesylacetone

Hexahydrofarnezylacetone

Hexahydrofarnesyl acetone

Perhydrofarnesyl acetone

WHWDWIHXSPCOKZ-UHFFFAOYSA-N

Fitone

AC1L1V4Z

AC1Q5H6P

CTK4J2356

OR13502

SCHEMBL716506

36116P

SBB012620

ST049442

LP023176

STK761211

KB-85744

AN-21434

CC-29299

MFCD00065420

C-25231

ZERO/001268

ZX-AT021772

AKOS016347358

AKOS001727037

W-109084

502-69-2

6,10,14-Trimethylpentadecan-2-one

6,10,14-TRIMETHYL-2-PENTADECANONE

6,10,14-Trimethylpentadeca-2-one

MCULE-5164481361

EINECS 207-950-7

13955-74-3

16825-16-4

6,10,14-trimethyl-pentadecane-2-one

2-Pentadecanone,6,10,14-trimethyl-

2-pentadecanone, 6,10,14-trimethyl

MolPort-001-758-493

2-Pentadecanone, 6,10,14-trimethyl-

IUPAC name

6,10,14-trimethylpentadecan-2-one

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(=O)C

Inchi

InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3

Formula

C₁₈H₃₆O

PubChem ID

10408

Molweight

268.485

LogP

6.56

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Terpenes Ketones

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Pseudomonas Syringae S22	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Stigmatella Aurantiaca	n/a		Schulz and Dickschat, 2007
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Pseudomonas Syringae S22	LB medium	GC/MS	Yes
Bacteria	Stigmatella Aurantiaca	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a

Nonadecan-10-one

Mass-Spectra

Compound Details

Synonymous names

YUPOCHDBBHTUBJ-UHFFFAOYSA-N

Caprinone

Dinonyl ketone

10-NONADECANONE

AC1L1V7E

Di-n-nonyl ketone

nonadecan-10-one

NSC1773

ACMC-209kms

N0658

CTK1H3287

NE24857

SCHEMBL168850

NSC 1773

NSC-1773

STL146347

DTXSID7060126

LP001796

BBL027761

ANW-31010

MFCD00009584

BB_NC-2229

ZINC70454152

TC-119755

DB-051779

AI3-05050

AKOS005721104

FT-0607195

I14-57156

504-57-4

MCULE-1091485507

EINECS 207-994-7

MolPort-001-787-657

IUPAC name

nonadecan-10-one

SMILES

CCCCCCCCCC(=O)CCCCCCCCC

Inchi

InChI=1S/C19H38O/c1-3-5-7-9-11-13-15-17-19(20)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3

Formula

C₁₉H₃₈O

PubChem ID

10441

Molweight

282.512

LogP

7.73

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Stigmatella Aurantiaca	n/a		Schulz and Dickschat, 2007
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Stigmatella Aurantiaca	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a

2-methyl-2H-furan-5-one

Mass-Spectra

Compound Details

Synonymous names

beta-angelicalactone

beta-Angelicalacton

BGLUXFNVVSVEET-UHFFFAOYSA-N

gamma-Methyl-alpha,beta-crotonolactone

beta-Angelica lactone

delta1-Angelica lactone

alpha,beta-Angelica lactone

AC1L1XLY

ACMC-20lwfv

NSC655

.beta.-Angelica lactone

delta(sup1)-Angelica lactone

CHEMBL47969

Y1591

CTK2H9876

Delta(1)-angelica lactone

.DELTA.1-Angelica lactone

NSC11835

NSC-655

NSC 655

5-Methylfuran-2-one

CCRIS 2925

HE357210

2-Penten-4-olide

delta(sup 1)-Angelica lactone

HE027575

HE151996

4-Hydroxypent-2-enoic acid lactone

4-Hydroxy-2-pentenoic acid gamma-lactone

CHEBI:36436

LS-70504

NSC-11835

KB-269956

LS-190731

.delta.(sup1)-Angelica lactone

AI3-61052

WLN: T5OV EHJ E1

4-Hydroxy-2-pentenoic acid, gamma-lactone

.alpha.,.beta.-Angelica lactone

AKOS006278741

BRN 0108058

2-Pentenoic acid, .gamma.-lactone

4-Methyl-2-buten-4-olide

2-methyl-2H-furan-5-one

5-Methyl-2(5H)-furanone

5-Methyl-5H-furan-2-one

5-Methylfuran-2(5H)-one

591-11-7

4-Hydroxy-2-pentenoic acid .gamma.-lactone

5-methyl-2,5-dihydrofuran-2-one

2(5H)-Furanone, 5-methyl

.gamma.-Methyl-.alpha.,.beta.-crotonolactone

EINECS 209-700-2

EINECS 215-586-5

5-methylfuran-2(5H)-one, dimer

70428-45-4

92694-51-4

17300-24-2

2-Pentenoic acid, 4-hydroxy-, gamma-lactone

2-Pentenoic acid, -.gamma.-lactone, dimer

2(5H)-FURANONE, 5-METHYL-

MolPort-006-111-971

.gamma.-Methyl-.DELTA..alpha.,.beta.-butenolide

2-Pentenoic acid, 4-hydroxy-, .gamma.-lactone

.gamma.-Methyl-.delta.,.alpha.,.beta.-butenolide

5-17-09-00121 (Beilstein Handbook Reference)

(+-)-5-Methyl-2(5H)-furanone

2-Pentanoic acid, 4-hydroxy-, gamma-lactone (6CI,7CI)

.beta.(.alpha.,.beta. or .delta.1)-Angelica lactone

2(5H)-Furanone, 5-methyl-, (+-)-

IUPAC name

2-methyl-2H-furan-5-one

SMILES

CC1C=CC(=O)O1

Inchi

InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3

Formula

C₅H₆O₂

PubChem ID

11558

Molweight

98.101

LogP

0.95

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Lactone Alkenes lactones heterocyclic compounds esters

mVOC Specific Details

MS-Links

MS-MS Spectrum 72970

MS-MS Spectrum 132028

MS-MS Spectrum 132029

MS-MS Spectrum 132027

MS-MS Spectrum 72969

MS-MS Spectrum 72971

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a

5-methylhexan-3-one

Mass-Spectra

Compound Details

Synonymous names

Ethylisobutylketone

ethyl isobutylketone

DXVYLFHTJZWTRF-UHFFFAOYSA-N

Isobutyl ethyl ketone

ETHYL ISOBUTYL KETONE

AC1L1Z1I

HMDB05841

CTK2F6303

E0249

ACMC-209n2n

SCHEMBL103502

5-Methylhexan-3-one

5-Methyl-3-hexanone

2-Methyl-4-hexanone

OR024970

AK113870

ZINC2034329

CHEBI:89209

A833734

DTXSID90211360

CJ-31847

ANW-34173

TL8004125

AJ-32979

ZINC02034329

LMFA12000088

MFCD00009319

DB-054139

TC-122918

KB-198035

AKOS009158853

FT-0632619

3-Hexanone, 5-methyl-

623-56-3

EINECS 210-801-9

IUPAC name

5-methylhexan-3-one

SMILES

CCC(=O)CC(C)C

Inchi

InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3

Formula

C₇H₁₄O

PubChem ID

12187

Molweight

114.188

LogP

2.24

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones

mVOC Specific Details

MS-Links

MS-MS Spectrum 169013

MS-MS Spectrum 169012

MS-MS Spectrum 48122

MS-MS Spectrum 169011

MS-MS Spectrum 48121

MS-MS Spectrum 48120

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Burkholderia Ambifaria LMG 19467	n/a	clinical	Groenhagen et al., 2013
Bacteria	Thermomonospora Fusca DSM 43792	na	soil	Wilkins, 1996
Bacteria	Myxobacterium Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Stigmatella Aurantiaca	n/a		Schulz and Dickschat, 2007
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5
Bacteria	Thermomonospora Fusca	n/a		Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Burkholderia Ambifaria LMG 19467	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Thermomonospora Fusca DSM 43792	Nutrient agar CM3	GC/MS
Bacteria	Myxobacterium Spp.	n/a	n/a
Bacteria	Stigmatella Aurantiaca	n/a	n/a
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Thermomonospora Fusca	n/a	n/a

Pentadecan-1-ol

Mass-Spectra

Compound Details

Synonymous names

Pentadecanol

Pentadecyl alcohol

REIUXOLGHVXAEO-UHFFFAOYSA-N

n-pPentadecanol

n-Pentadecanol

n-pentadecyl alcohol

1-PENTADECANOL

AC1L1ZIC

Neodol 5

n-1-Pentadecanol

pentadecan-1-ol

UNII-2C8M6XLB5C component REIUXOLGHVXAEO-UHFFFAOYSA-N

SCHEMBL29548

6305AF

ACMC-1CK30

CHEMBL26561

C15H32O

pentadecan-1-ol;

HMDB13299

P0036

CTK1C3820

Pentadecanol-(1)

333QVA4G2Q

UNII-135SF8G7FQ component REIUXOLGHVXAEO-UHFFFAOYSA-N

NSC66446

NE10352

UNII-333QVA4G2Q

AK126490

LP084973

DTXSID0027270

STL453722

CHEBI:77468

DSSTox_CID_7270

1-Pentadecanol, 99%

TL8004341

BP-30139

NSC 66446

ST2419772

NSC-66446

EBD2204704

DSSTox_GSID_27270

TRA0077159

ANW-34487

ZINC38141455

MFCD00004759

LMFA05000194

DSSTox_RID_78381

TR-021678

RTR-021678

KB-259209

AI3-33881

CS-W004295

AKOS009031435

FT-0608196

I14-19383

Tox21_300553

Tox21_201699

629-76-5

(C12-C18)-Alkyl alcohol

NCGC00259248-01

NCGC00254478-01

NCGC00164169-01

NCGC00164169-02

NCGC00164169-03

CAS-629-76-5

EINECS 267-006-5

EINECS 211-107-9

39433-03-9

31389-11-4

39387-31-0

39457-30-2

60650-33-1

63393-83-9

1-pentadecanol (ACD/Name 4.0)

MolPort-003-932-224

1991DA79-7140-48B0-9F03-1E3D88AC4F28

InChI=1/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H

IUPAC name

pentadecan-1-ol

SMILES

CCCCCCCCCCCCCCCO

Inchi

InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3

Formula

C₁₅H₃₂O

PubChem ID

12397

Molweight

228.42

LogP

5.7

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols

mVOC Specific Details

MS-Links

MS-MS Spectrum 56843

MS-MS Spectrum 112373

MS-MS Spectrum 56841

MS-MS Spectrum 112371

MS-MS Spectrum 112372

MS-MS Spectrum 56842

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a

Methyl 3-methylbut-2-enoate

Mass-Spectra

Compound Details

Synonymous names

dimethylacrylicacidmethylester

methylsenecioate

Methyl senecioate

FZIBCCGGICGWBP-UHFFFAOYSA-N

Methyl 3-methylcrotonate

3-methyl-2-butenoicacimethylester

3-Methylcrotonic acid methyl ester

Methyl .beta.-methylcrotonate

methyl,3,3-dimethylacrylate

METHYL-3,3-DIMETHYLACRYLATE

Methyl 3,3-dimethylacrylate

K687

KSC487M0J

AC1L21Y9

Methyl 3,3-dimethacrylate

ACMC-209rfu

M2052

CTK3I7604

NE10999

SCHEMBL273328

CHEMBL299017

methyl-3,3-dimethyl acrylate

3,3-Dimethylacrylic Acid Methyl Ester

RP19131

methyl 3-methylbut-2-enoate

Methyl 3-methyl-2-butenoate

2-butenoicacid,3-methyl-,methylester

ZINC388580

OR161800

OR000372

3,3-Dimethyl-acrylic methyl ester

ZB011608

DTXSID1061283

ANW-39832

SC-26810

3,3-DIMETHYL ACRYLIC ACID METHYL ESTER

AN-47979

CJ-03305

Methyl 3-methylbut-2-enoate #

TRA0079254

KB-54018

BB_NC-2312

ZINC00388580

3-methylbut-2-enoic acid methyl ester

MFCD00043940

KB-114343

RTR-029008

TR-029008

DB-057304

ghl.PD_Mitscher_leg0.193

AKOS015851424

Q-201373

I14-2040

FT-0628838

3-Methyl-2-butenoic acid, methyl ester

3-Methyl-but-2-enoic acid methyl ester

EN300-73098

924-50-5

Crotonic acid, 3-methyl-, methyl ester

Methyl 3-methyl-2-butenoate, 97%

EINECS 213-107-4

2-Butenoic acid, 3-methyl-, methyl ester

MolPort-001-770-057

InChI=1/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H

IUPAC name

methyl 3-methylbut-2-enoate

SMILES

CC(=CC(=O)OC)C

Inchi

InChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H3

Formula

C₆H₁₀O₂

PubChem ID

13546

Molweight

114.144

LogP

1.54

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Esters Alkenes

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Stigmatella Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Stigmatella Sp.	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a

1-(furan-2-yl)ethanone

Mass-Spectra

Compound Details

Synonymous names

Acetylfuran

IEMMBWWQXVXBEU-UHFFFAOYSA-N

2-acetylfurane

2-Furylethanone

Furyl methyl ketone

2-Acetylfuran

AC1Q1JXY

AC1L23YX

ACMC-1BPS0

PubChem6939

2-Acetyl furan

I896

KSC175C9R

Methyl 2-furyl ketone

2-Furyl methyl ketone

SCHEMBL43960

NSC4665

CTK0H5198

A0091

2-Aminomethyl-azetidine-1-carboxylic acid tert-butylester

1-Furan-2-ylmethanone

Q5ZRP80K02

NSC49133

2-Furyl methyl ketone, analytical standard

STR05504

AM91073

RP18952

ZINC157401

CCRIS 3161

Ketone, 2-furyl methyl

UNII-Q5ZRP80K02

NSC 4665

NSC-4665

PS-4586

SBB040248

HE110254

HE017372

STK400329

ZB006673

DTXSID0051601

BBL027427

CHEBI:59983

A804234

AJ-15008

NSC-49133

NSC 49133

1-Furan-2-yl-ethanone

LS-87211

KB-12200

SC-00529

AB1001236

AC-11853

ST2415091

AK-53418

Furan, 2-acetyl-

ANW-17304

AN-20640

TRA0078485

CJ-01650

1-(2-FURANYL)ETHANONE

1-(2-Furyl)ethanone

BB_SC-6820

2-Furyl methyl ketone (natural)

MFCD00003242

ZINC00157401

DB-003253

RTR-003241

AI3-23586

TR-003241

ST50213408

AKOS000119584

Epitope ID:136039

I14-0303

Q-100089

1-(2-Furyl)ethanone #

1-(furan-2-yl)ethanone

1-(2-Furanyl)-ethanone

2-Furyl methyl ketone, 99%

BRN 0107909

(2-furanyl)-1-ethanone

FEMA No. 3163

FT-0610977

I14-22249

Ethanone, 1-(furanyl)-

F0001-0316

1-(furan-2-yl)-ethanone

MCULE-6389695813

1192-62-7

EINECS 214-757-1

2-Furyl methyl ketone, >=99%, FG

80145-44-4

Ethanone, 1-(2-furanyl)-

1-(2-Furanyl)ethanone; 2-Furyl methyl ketone

1-(Furan-2-yl)ethan-1-one

MolPort-000-871-221

2-Furyl methyl ketone, natural (US), >=97%, FG

5-17-09-00381 (Beilstein Handbook Reference)

2-Furyl methyl ketone, purum, >=99.0% (GC)

InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H

IUPAC name

1-(furan-2-yl)ethanone

SMILES

CC(=O)C1=CC=CO1

Inchi

InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3

Formula

C₆H₆O₂

PubChem ID

14505

Molweight

110.112

LogP

0.59

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Furan Ketones furans ethers

mVOC Specific Details

MS-Links

MS-MS Spectrum 105156

MS-MS Spectrum 105157

MS-MS Spectrum 171600

MS-MS Spectrum 171602

MS-MS Spectrum 105158

MS-MS Spectrum 171601

1D-NMR-Links

1D NMR Spectrum 4080

1D NMR Spectrum 3815

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Burkholderia Ambifaria LMG 17828	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al., 2013
Bacteria	Burkholderia Ambifaria LMG 19182	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al., 2013
Bacteria	Burkholderia Ambifaria LMG 19467	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al., 2013
Bacteria	Myxobacterium Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Octadecabacter Sp. ARK10255b	n/a		Dickschat et al., 2005_3
Bacteria	Pseudomonas Chlororaphis R47	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Fluorescens R76	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Frederiksbergensis S04	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Frederiksbergensis S24	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Jessenii S34	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Syringae S22	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Veronii R02	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Vranovensis R01	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5
Bacteria	Streptomyces Citreus	n/a		Schulz and Dickschat, 2007
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2
Fungi				Dickschat et al. 2011
Bacteria	Pseudomonas Flureorescens SBW25			Cheng et al. 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Burkholderia Ambifaria LMG 17828	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Burkholderia Ambifaria LMG 19182	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Burkholderia Ambifaria LMG 19467	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Myxobacterium Spp.	n/a	n/a
Bacteria	Octadecabacter Sp. ARK10255b	n/a	n/a
Bacteria	Pseudomonas Chlororaphis R47	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Fluorescens R76	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Frederiksbergensis S04	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Frederiksbergensis S24	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Jessenii S34	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Syringae S22	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Veronii R02	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Vranovensis R01	LB medium	GC/MS	Yes
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Streptomyces Citreus	n/a	n/a
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a
Fungi				no
Bacteria	Pseudomonas Flureorescens SBW25	Kings B + rif,+kann; PDA	GC-Q-TOF-MS	no

2-(4-methylcyclohex-3-en-1-yl)propan-2-ol

Mass-Spectra

Compound Details

Synonymous names

Monocyclic terpenealcohols

CARVOMENTHENOL

Terpineol schlechthin

TERPINEOLS

Terpenol

Terpineol

WUOACPNHFRMFPN-UHFFFAOYSA-N

alpha-Terpinenol

alpha-TERPINEOL

Terpene alcohol

Terpineol Normal

alpha-Terpineol, primary pharmaceutical reference standard

TERPINEOL OR

alpha-Terpineol, AldrichCPR

alpha-Terpineol, analytical standard

dl-alpha-Terpineol

TERPINEOL, ALPHA

DL a-terpineol

Terpineol, mixed isomers

1-alpha-terpineol

Mixture of p-methenols

Terpineol (natural)

.alpha.-Terpineol

Alpha-Terpineol, Mixture of Isomers

Terpilenol, alpha-

AC1L29B5

alpha-Terpineol (natural)

KSC486Q4B

Terpineol 350

SCHEMBL28466

CTK3I6840

V0385

CHEMBL449810

NSC21449

PC 593

C16772

CCRIS 3204

HSDB 5316

1-.alpha.-Terpineol

1-Menthene-8-ol

AK122298

DTXSID5026625

FEMA Number 3045

LS-3106

NSC403665

OR034447

OR126371

OR342936

OR343294

SBB061191

4-Trimethyl-3-cyclohexene-1-methanol

CHEBI:22469

DSSTox_CID_6625

AN-18294

AN-19422

AN-24486

DSSTox_GSID_26625

DSSTox_GSID_40775

NSC 21449

NSC-21449

SC-46794

alpha-Terpineol, 90%, technical grade

Caswell No. 823

DSSTox_RID_78167

DSSTox_RID_79596

MFCD00001557

MFCD00166983

1-p-Menthen-8-ol

AI3-00275

alpha,alpha,4-Trimethyl-3-cyclohexene-1-methanol

KB-223071

LS-148797

NSC-403665

ST24039469

ST50824481

TR-030336

AKOS015840815

EPA Pesticide Chemical Code 067005

J-500272

Menth-1-en-8-ol

W-100076

BRN 1906604

FEMA No. 3045

FT-0622202

FT-0698995

98-55-5

I14-51686

d-1-p-Menthen-8-ol

p-Menth-1-en-8-ol

Tox21_112118

Tox21_200112

Tox21_302298

(+)-.alpha.-Terpineol

CAS-98-55-5

1-Methyl-4-isopropyl-1-cyclohexene-8-ol

2438-12-2

3-Cyclohexene-1-methanol,.alpha.4-trimethyl-

8000-41-7

8031-32-1

MCULE-9798755896

NCGC00164431-01

NCGC00248528-01

NCGC00255464-01

NCGC00257666-01

1-Methyl-4-isopropyl-1-cyclohexen-8-ol

3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-

EINECS 202-680-6

EINECS 219-448-5

EINECS 232-268-1

p-Menth- 1-en-8-ol

11103-96-1

22347-88-2

37195-01-0

CAS-8000-41-7

SR-01000944873

2-(4-Methyl-3-cyclohexenyl)-2-propanol

2-(4-methylcyclohex-3-enyl)propan-2-ol

3-Cyclohexene-1-methanol, ?,?,4-trimethyl-

MolPort-002-042-108

(1)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methanol

SR-01000944873-1

68540-43-2 (hydrochloride salt)

(1R)-a,a,4-trimethyl-3-cyclohexene-1-methanol

3-Cyclohexene-1-methanol, .alpha.,.alpha.4-trimethyl-

2-(4-methylcyclohex-3-en-1-yl)propan-2-ol

3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-

2-(4-methyl-1-cyclohex-3-enyl)-propan-2-ol

3-Cyclohexene-1-methanol, ?,?,4-trimethyl-, (R)-

3-Cyclohexene-1-methanol, ?,?,4-trimethyl-, (S)-

3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, (S)-

3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, (1R)-

3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, (1S)-

3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, sodium salt, (1S)-

3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, sodium salt (1:1), (1S)-

IUPAC name

2-(4-methylcyclohex-3-en-1-yl)propan-2-ol

SMILES

CC1=CCC(CC1)C(C)(C)O

Inchi

InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3

Formula

C₁₀H₁₈O

PubChem ID

17100

Molweight

154.253

LogP

2.17

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols terpenes

mVOC Specific Details

Volatilization

The Henry's Law constant for alpha-terpineol is reported as 2.23X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that alpha-terpineol 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 20 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 150 days(SRC). alpha-Terpineol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). alpha-Terpineol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.0423 mm Hg at 24 deg C(3).
Literature: (1) Copolovici LO, Niinemets U; Chemosphere 61: 1390-400 (2005) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Li J, Perdue, EM; Preprints of Papers Presented at the 209th ACS National Meeting, Anaheim, CA, April 2-7, 1995, 35: 134-7 (1995)

Solubility

1:8 OR MORE IN 50% ALCOHOL; SOL 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. 522
Literature: #Very soluble in benzene, acetone
Literature: Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-468
Literature: #Very soluble in alcohol, ether
Literature: Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 12th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2012., p. 4151
Literature: #In water, 7100 mg/L at 25 deg C
Literature: Li J, Perdue EM; Preprints of Papers Presented at the 209th ACS National Meeting, Anaheim, CA, April 2-7, 1995, 35: 134-7 (1995)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of alpha-terpineol can be estimated to be 80(SRC). According to a classification scheme(2), this estimated Koc value suggests that alpha-terpineol is expected to have high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 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
0.0423 mm Hg at 24 deg C	Li J, Perdue EM; Preprints of Papers Presented at the 209th ACS National Meeting, Anaheim, CA, April 2-7, 1995, 35: 134-7 (1995)

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Hypoxylon Antochroum Blaci	na	endophytic in Bursera lancifolia	Ulloa-BenÃtez et al., 2016
Fungi	Piptoporus Betulinus	na	Sachsenwald near Hamburg	RÃ¶secke et al., 2000
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063	n/a		Dickschat et al., 2005_3
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267	n/a		Dickschat et al., 2005_3
Bacteria	Pseudomonas Fragi 25P	n/a		Ercolini et al., 2009
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5
Bacteria	Bacillus Pumilus ES4	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Bacteria	Escherichia Coli DH5a	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Fungi	Antrodia Cinnamomea ATCC 200183	na	na	Lu et al., 2014
Fungi	Ganoderma Lucidum	na	saprophytic on deciduous trees	Ziegenbein et al., 2006
Fungi	Spongiporus Leucomallellus	na	saprophytic mostly on wet, old pines	Ziegenbein et al., 2006
Bacteria	Bacillus Simplex	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Bacillus Subtilis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Bacillus Weihenstephanensis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Microbacterium Oxydans	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Serratia Marcescens	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Stenotrophomonas Maltophilia	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Streptomyces Lateritius	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Hypoxylon Antochroum Blaci	PDA/WA + 500 mg l^-1 Chloramphenicol	SPME-GC/MS	No
Fungi	Piptoporus Betulinus	na	GC/MS	No
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063	n/a	n/a
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267	n/a	n/a
Bacteria	Pseudomonas Fragi 25P	n/a	n/a
Bacteria	Serratia Proteamaculans 42M	n/a	n/a
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Bacillus Pumilus ES4	TSA	SPME-GC	no
Bacteria	Escherichia Coli DH5a	TSA	SPME-GC	no
Fungi	Antrodia Cinnamomea ATCC 200183	PDA	GC/MS	Yes
Fungi	Ganoderma Lucidum	na	GC/MS	No
Fungi	Spongiporus Leucomallellus	na	GC/MS	No
Bacteria	Bacillus Simplex	n/a	n/a
Bacteria	Bacillus Subtilis	n/a	n/a
Bacteria	Bacillus Weihenstephanensis	n/a	n/a
Bacteria	Microbacterium Oxydans	n/a	n/a
Bacteria	Serratia Marcescens	n/a	n/a
Bacteria	Stenotrophomonas Maltophilia	n/a	n/a
Bacteria	Streptomyces Lateritius	n/a	n/a

Results for: Species: Stigmatella aurantiaca Sg a15 Signature

Benzaldehyde

Compound Details

mVOC Specific Details

Phenylmethanol

Compound Details

mVOC Specific Details

Hexadecan-1-ol

Compound Details

mVOC Specific Details

Methyl 2-hydroxybenzoate

Compound Details

mVOC Specific Details

2-phenylethanol

Compound Details

mVOC Specific Details

Methyl Benzoate

Compound Details

mVOC Specific Details

1-phenylethanone

Compound Details

mVOC Specific Details

5-methyloxolan-2-one

Compound Details

mVOC Specific Details

Undecan-2-one

Compound Details

mVOC Specific Details

Tetradecan-1-ol

Compound Details

mVOC Specific Details

3,7,11-trimethyldodeca-1,6,10-trien-3-ol

Compound Details

mVOC Specific Details

6-methylhept-5-en-2-one

Compound Details

mVOC Specific Details

6,10,14-trimethylpentadecan-2-one

Compound Details

mVOC Specific Details

Nonadecan-10-one

Compound Details

mVOC Specific Details

2-methyl-2H-furan-5-one

Compound Details

mVOC Specific Details

5-methylhexan-3-one

Compound Details

mVOC Specific Details

Pentadecan-1-ol

Compound Details

mVOC Specific Details

Methyl 3-methylbut-2-enoate

Compound Details

mVOC Specific Details

1-(furan-2-yl)ethanone

Compound Details

mVOC Specific Details

2-(4-methylcyclohex-3-en-1-yl)propan-2-ol

Compound Details

mVOC Specific Details

Results for:
Species: Stigmatella aurantiaca Sg a15

Signature