Results for:
Species: Burkholderia tropica LMG 22274

Signature

3-hydroxybutan-2-one

Mass-Spectra

Compound Details

Synonymous names

acetylmethylcarbinol

Dimethylketol

Acethoin

acetoine

ROWKJAVDOGWPAT-UHFFFAOYSA-N

acetoin

NATURAL ACETOIN

Acetyl methyl carbinol

acetylmethyl-

beta-oxobutane

Methanol, acetylmethyl

3-Hydroxybutanone

b-oxobutane

Acetoin, analytical standard

DL-Acetoin

gamma-Hydroxy-beta-oxobutane

1-Hydroxyethyl methyl ketone

Methanol, acetylmethyl-

1-Hydroxethyl methyl ketone

2-Acetoin

Acetyl Methyl Carbinol, Natural

AC1L18NL

AC1Q1JA8

Acetoin (natural)

KSC490C7N

2,3-Butanolone

3-Hydroxy-2-butanone; Acetylmethylcarbinol

NSC7609

UN2621

2-hydroxy-3-oxobutane

3-hydroxy-2-oxobutane

3-hydroxyl-2-butanone

Acetoin, May exist as crystalline dimer

CTK3J0176

HMDB03243

HSDB 974

2-Hydroxy-3-butanone

3-hydroxy-2-butanone

3-hydroxy-2-butanone, hydroxybutanone

3-hydroxybutan-2-one

LS-164

NSC89727

RP18489

C00466

CCRIS 2918

LTBB004792

2-Butanol-3-one

3-Oxo-2-butanol

AK128843

CHEMBL3561873

DTXSID0024399

NSC 7609

NSC-7609

OR035239

OR108639

OR315616

UN 2621

Acetoin, >=96%, natural

CHEBI:15688

DSSTox_CID_4399

2-butanone, 3-hydroxy

3-hydroxy-butan-2-one

AB1002764

AN-45468

ANW-31250

DSSTox_GSID_24399

KB-32104

NSC-89727

SC-18553

DSSTox_RID_77389

LMFA12000020

MFCD00004521

MFCD00038696

AI3-03314

Butan-2-ol-3-one

DB-003392

RTR-018308

ST24042214

TR-018308

.gamma.-Hydroxy-.beta.-oxobutane

AKOS000121293

AKOS017278202

I09-0138

Q-200581

2-Butanone, 3-hydroxy-

BRN 0385636

FEMA No. 2008

FT-0621797

FT-0695713

Acetoin, natural, >=95%, FG

Tox21_302518

513-86-0

F0001-1338

PROPOXY, 1-METHYL-2-OXO-

(+/-)-Acetoin

Acetoin, >=96%, FCC, FG

Butan-2-one, 3-hydroxy-

MCULE-5374414264

NCGC00256914-01

CAS-513-86-0

EINECS 208-174-1

51555-24-9

52217-02-4

Acetyl methyl carbinol [UN2621] [Flammable liquid]

MolPort-001-785-644

Acetyl methyl carbinol [UN2621] [Flammable liquid]

(+/-)-3-Hydroxybutan-2-one

2-Butanone, 3-hydroxy- (8CI,9CI)

2-Butanone, 3-hydroxy-, (R)-

2-01-00-00870 (Beilstein Handbook Reference)

2-Butanone, 3-hydroxy-, (.+/-.)-

IUPAC name

3-hydroxybutan-2-one

SMILES

CC(C(=O)C)O

Inchi

InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3

Formula

C₄H₈O₂

PubChem ID

179

Molweight

88.106

LogP

-0.14

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones Alcohols Alcohol Ketone

mVOC Specific Details

Volatilization

The Henry's Law constant for acetoin is estimated as 1.0X0-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that acetoin is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2 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 28 days(SRC). Acetoin's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Acetoin is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.7 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p. 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE, eds, Boca Raton, FL: CRC Press (1985)

Soil Adsorption

The Koc of acetoin is estimated as 2(SRC), using a water solubility of 1.0X10+6 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that aetoin is expected to have very high mobility in soil.
Literature: (1) Yalkowsky SH, Dannenfelser RM; The AQUASOL DATABASE of Aqueous Solubility. Ver 5. Tucson, AZ: Univ AZ, College of Pharmacy (1992) (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
2.7X10+0 at 25 deg C /Estimated/	US EPA; Estimation Program Interface (EPI) Suite. Ver.3.11. June 10, 2003. Available from, as of Mar 15, 2005: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

MS-Links

MS-MS Spectrum 13740

MS-MS Spectrum 2219 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 5865 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 7069

MS-MS Spectrum 2218 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 2220 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

1D-NMR-Links

1D NMR Spectrum 4163

1D NMR Spectrum 3890

1D NMR Spectrum 1939 - Bruker 600 MHz 1H NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Collimonas Fungivorans Ter331	n/a		Garbeva et al., 2013
Bacteria	Collimonas Pratensis Ter91	n/a		Garbeva et al., 2013
Bacteria	Bacillus Amyloliquefaciens IN937a	triggers induced systemic resistance (ISR) in Arabidopsis	na	Ryu et al., 2004
Bacteria	Bacillus Subtilis 168	triggers induced systemic resistance (ISR) in Arabidopsis	na	Ryu et al., 2004
Bacteria	Bacillus Subtilis GB03	triggers induced systemic resistance (ISR) in Arabidopsis	na	Ryu et al., 2004
Bacteria	Escherichia Coli O157:H8		China Center of Industrial culture Collection, China General Microbiological Culture Collection Center	Chen et Al. 2017
Bacteria	Lactobacillus Rhamnosus LSL 216	na	na	PogaÄiÄ‡ et al., 2016
Bacteria	Listeria Monocytogenes ATCC 19111		China Center of Industrial culture Collection, China General Microbiological Culture Collection Center	Chen et Al. 2016
Bacteria	Paenibacillus Polymyxa Sb3-1		collection TU Graz	Rybakova et al. 2017
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	Staphylococcus Aureus	n/a		Preti et. al., 2009
Bacteria	Staphylococcus Aureus ATCC 6538		China Center of Industrial culture Collection, China General Microbiological Culture Collection Center	Chen et Al. 2016
Bacteria	Staphylococcus Epidermidis		DSMZ	Verhulst et al. 2010
Bacteria	Staphylococcus Sciuri	na	from the gut flora of pea aphid Acyrthosiphon pisum honeydew	Leroy et al., 2011
Fungi	Laccaria Bicolor	n/a		Mueller et al., 2013
Fungi	Paxillus Involutus MAJ	n/a		Mueller et al., 2013
Fungi	Paxillus Involutus NAU	n/a		Mueller et al., 2013
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
Fungi	Stropharia Rugosoannulata	n/a		Mueller et al., 2013
Fungi	Trichoderma Viride	n/a		Mueller et al., 2013
Fungi	Tuber Borchii	na	na	Splivallo and Ebeler 2015
Fungi	Tuber Indicum		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	Bacillus Cereus B-569	n/a		Blom et al., 2011
Bacteria	Burkholderia Graminis LMG 18924	n/a		Blom et al., 2011
Bacteria	Burkholderia Tropica LMG 22274	n/a		Blom et al., 2011
Bacteria	Chromobacterium Violaceum CV0	n/a		Blom et al., 2011
Bacteria	Enterobacter Agglomerans			Robacker and Lauzon 2002
Bacteria	Limnobacter Thiooxidans LMG 19593	n/a		Blom et al., 2011
Bacteria	Pandoraea Norimbergensis LMG 18379	n/a		Blom et al., 2011
Bacteria	Pseudomonas Chlororaphis	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 Plymuthica IC14	n/a		Blom et al., 2011
Bacteria	Serratia Proteamaculans B5a	n/a		Blom et al., 2011
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	n/a		Blom et al., 2011
Fungi	Candida Shehatae		cacti, fruits, insects, natural habitats	Nout and Bartelt 1998
Bacteria	Azospirillum Brasilense Cd	promotion of performance of Chlorella sorokiniana Shih	culture collection DSMZ 1843	Amavizca et al. 2017
Bacteria	Bacillus Amyloliquefaciens IN937a	Induce growth promotion (leaf surface area), systemic resistance (ISR) and regulate auxin homeostasis in Arabidopsis thaliana.		Ryu et al., 2003
Bacteria	Bacillus Amyloliquefaciens UCMB5113	na	na	Asari et al., 2016
Bacteria	Bacillus Pumilus ES4	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Bacteria	Bacillus Spp.	It is an attractant to Anastrepha ludens (Diptera).		Schulz and Dickschat, 2007
Bacteria	Bacillus Subtilis GB03	Induce growth promotion (leaf surface area), systemic resistance (ISR) and regulate auxin homeostasis in Arabidopsis thaliana.		Ryu et al., 2003
Bacteria	Clostridium Sp.	n/a		Stotzky and Schenk, 1976
Bacteria	Coagulase-negative Staphylococci	n/a		Hettinga et al., 2008
Bacteria	Enterobacter Spp.	It is an attractant to Anastrepha ludens (Diptera).		Schulz and Dickschat, 2007
Bacteria	Escherichia Coli DH5a	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Bacteria	Klebsiella Sp.	It is an attractant to Anastrepha ludens (Diptera).		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 DSM 20255	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20257	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Paramesenteroides DSM 20288	n/a		Tracey and Britz, 1989
Bacteria	Paenibacillus Polymyxa E681	n/a		Lee et al., 2012
Bacteria	Pediococcus Damnosus DSM 20331	n/a		Tracey and Britz, 1989
Bacteria	Serratia Sp.	It is an attractant to Anastrepha ludens (Diptera).		Schulz and Dickschat, 2007
Bacteria	Staphylococcus Aureus	n/a		Hettinga et al., 2008
Bacteria	Staphylococcus Epidermidis DSM 3269		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 Sp.	It is an attractant to Anastrepha ludens (Diptera).		Schulz and Dickschat, 2007
Bacteria	Staphylococcus Warneri CCM 2730		clinical isolate,human skin	Lemfack et al. 2016
Bacteria	Streptococcus Dysgalactiae		milk of cows	Hettinga et al 2010
Bacteria	Streptococcus Uberis	n/a		Hettinga et al., 2008
Bacteria	Streptomyces Spp.	It is an attractant to Anastrepha ludens (Diptera).		Schulz and Dickschat, 2007
Fungi				Dickschat et al. 2011
Fungi	Boletus Variegatus	n/a		Stotzky and Schenk, 1976
Fungi	Saccharomyces Cerevisiae		grape vine	Becher et al. 2012
Fungi	Trichoderma Viride	n/a		Hung et al., 2013
Fungi	Verticillium Longisporum		collection TU Graz	Rybakova et al. 2017

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
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	Bacillus Amyloliquefaciens IN937a	Murashige and Skoog medium	capillary GC;GC/MS	Yes
Bacteria	Bacillus Subtilis 168	Murashige and Skoog medium	capillary GC;GC/MS	Yes
Bacteria	Bacillus Subtilis GB03	Murashige and Skoog medium	capillary GC;GC/MS	Yes
Bacteria	Escherichia Coli O157:H8	Trypticase Soy Broth (TSB)	HS-SPME/'GC-MS	no
Bacteria	Lactobacillus Rhamnosus LSL 216	curd-based broth medium	GC/MS	Yes
Bacteria	Listeria Monocytogenes ATCC 19111	Trypticase Soy Broth (TSB)	HS-SPME/'GC-MS	no
Bacteria	Paenibacillus Polymyxa Sb3-1		GC-MS / SPME	no
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	Staphylococcus Aureus	Blood agar/chocolate blood aga	HS-SPME/GC-MS
Bacteria	Staphylococcus Aureus ATCC 6538	Trypticase Soy Broth (TSB)	HS-SPME/'GC-MS	no
Bacteria	Staphylococcus Epidermidis	CLSA, charcoal, GC-MS		no
Bacteria	Staphylococcus Sciuri	867 liquid medium	SPME-GC/MS
Fungi	Laccaria Bicolor	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Paxillus Involutus MAJ	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Paxillus Involutus NAU	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Fungi	Stropharia Rugosoannulata	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Trichoderma Viride	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Tuber Borchii	na	SPME-GC/MS/O); GC-R	Yes
Fungi	Tuber Indicum			Yes
Fungi	Tuber Melanosporum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Bacteria	Bacillus Cereus B-569	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 Graminis LMG 18924	MS	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	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Chromobacterium Violaceum CV0	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Enterobacter Agglomerans			no
Bacteria	Limnobacter Thiooxidans LMG 19593	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	Pandoraea Norimbergensis LMG 18379	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Chlororaphis	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 Entomophilia A1MO2	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 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 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	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 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	Stenotrophomonas Rhizophilla Ep10-p69	MR-VP and LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi	Candida Shehatae	yeast malt agar	SPME, GC-MS	yes
Bacteria	Azospirillum Brasilense Cd	TSA	SPME-GC	no
Bacteria	Bacillus Amyloliquefaciens IN937a	n/a	n/a
Bacteria	Bacillus Amyloliquefaciens UCMB5113	M9A	GC/MS	No
Bacteria	Bacillus Pumilus ES4	TSA	SPME-GC	no
Bacteria	Bacillus Spp.	n/a	n/a
Bacteria	Bacillus Subtilis GB03	n/a	n/a
Bacteria	Clostridium Sp.	n/a	n/a
Bacteria	Coagulase-negative Staphylococci	Milk	HS-SPME/GC-MS
Bacteria	Enterobacter Spp.	n/a	n/a
Bacteria	Escherichia Coli DH5a	TSA	SPME-GC	no
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 DSM 20255	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20257	n/a	n/a
Bacteria	Leuconostoc Paramesenteroides DSM 20288	n/a	n/a
Bacteria	Paenibacillus Polymyxa E681	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Pediococcus Damnosus DSM 20331	n/a	n/a
Bacteria	Serratia Sp.	n/a	n/a
Bacteria	Staphylococcus Aureus	Milk	HS-SPME/GC-MS
Bacteria	Staphylococcus Epidermidis DSM 3269	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 Sp.	n/a	n/a
Bacteria	Staphylococcus Warneri CCM 2730	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Streptococcus Dysgalactiae		GCMS DSQ	no
Bacteria	Streptococcus Uberis	Milk	HS-SPME/GC-MS
Bacteria	Streptomyces Spp.	n/a	n/a
Fungi				no
Fungi	Boletus Variegatus	n/a	n/a
Fungi	Saccharomyces Cerevisiae	synthetic minimal medium	GC-MS, EI	yes
Fungi	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS
Fungi	Verticillium Longisporum	potato dextrose agar (PDA), Czapek Dox liquid culture	GC-MS / SPME	no

Phenol

Mass-Spectra

Compound Details

Synonymous names

Monohydroxybenzene

hydroxybenzend

Hydroxybenzene

Hydroxybenzene solution

Carbolsaeure

Karbolsaeure

phenylalcohol

Benzophenol

Carbolsaure

Fenosmolin

Fenosmoline

MODIFIED POLYPHENYLENE ETHER

Monohydroxy benzene

Monophenol

Oxybenzene

Phenolcrude

Phenosmolin

Phylorinol

benzenod

Benzenol

Carbolicum acidum

Cepastat lozenges

ISWSIDIOOBJBQZ-UHFFFAOYSA-N

Phenol homopolymer

Phenol,industrial

Acide carbolique

Castellani Paint

Cepastat Cherry

CHLORASEPTIC SORE THROAT

Fenolo

Hydroxy-benzene

Liquefied phenol

Liquified Phenol

Liver Supplement

monophenyl ether

Pandy's reagent

Paoscle

Phenic

phenol

Phenol solution

Phenol solutions

Phenol synthetic

Phenolated water

Phenolated water for disinfection

Phenole

Phenyl hydroxide

Phenylic alcohol

Synthetic phenol

acide phenique

Campho-Phenique Liquid

carbolic acid

CEPASTAT EXTRA STRENGTH

Chloraseptic Sore Throat Cherry

Chloraseptic Sore Throat Citrus

Chloraseptic Sore Throat Menthol

Cuticura pain relieving ointment

Fenol

Izal

Liquid phenol

Phenic alcohol

Phenol alcohol

Phenol liquid

Phenol molten

PHENOL REAGENT

Phenyl alcohol

Phenyl hydrate

Phenylic acid

PhOH

Sore Throat Readyincase

TEA polyphenol

Throat Relief

Aseptil rojo

Carbolic acid liquid

Carbolic oil

EQUALINE SORE THROAT

IPH

Oral Relief

Phenic acid

Phenol polymer-bound

Sore Throat

Sterile Diluent for Allergenic Extract

Campho-Phenique Gel

Equate Sore Throat

HEALTHY ACCENTS SORE THROAT

Leader Sore Throat

Liquefied phenol BP

Phenol, sulfurated

Sore Throat Cherry

Sore Throat Menthol

Sunmark Sore Throat

Topcare Sore Throat

AC1L1AHZ

GOOD NEIGHBOR PHARMACY SORE THROAT

Phenol, detached crystals

Phenol, liquefied

Phenol, synthetic

Phenol, ultrapure

Sore Throat Relief Cherry

Sore Throat Relief Menthol

Sore Throat Spray

PHENOL REAGE NT

Phenol, liquid

Phenol, molten

Smart Sense Sore Throat

Sore Throat Relief Cherry Flavor

Sore Throat Spray Cherry

1ai7

1li2

4i7l

C6H6O

Carbolic acid, liquid

Dg Health Sore Throat

Good Sense Sore Throat

Phenol 6%

Phenol, polymer-bound

Phenol, pure

Phenol, solid

phenylic acid, phenyl hydroxide

Campho-Phenique Cold Sore Gel

Carbolsaure [German]

CARE ONE SORE THROAT

Eos Medicated Pain Relieving Lip Balm

Pain A Lay

PHENOL, ACS

Phenol, ACS reagent

Phenol, for molecular biology

ACMC-1CE2K

Benzene, hydroxy-

PHENOL, ULTRA PURE

Rx Act Sore Throat

3f39

AC1Q791G

Acide carbolique [French]

Baker's p and s

Fenolo [Italian]

Phenol (liquid)

Phenole [German]

WLN: QR

CHEMBL14060

CS0062

PHENOL- D6

UN1671

UN2312

UN2821

339NCG44TV

BDBM26187

Castellani Paint 1.5%

CCRIS 504

CTK0H5673

Fenol(DUTCH, POLISH)

H2391

HMDB00228

HSDB 113

Liquefied phenol (TN)

P1610

Paoscle (TN)

Phenol (TN)

Phenol [JAN]

Phenol, >=99%

(14C)Phenol

BIDD:ER0293

DB03255

LS-476

NSC36808

Phenol for disinfection (TN)

Phenol, 90% aqueous solution

RL00383

Baker's P and S Liquid and Ointment

bmse000290

bmse010026

C00146

C15584

D00033

LTBB002354

Phenol [USP:JAN]

Rcra waste number U188

UNII-339NCG44TV

AK113559

AM802906

DNC010455

DTXSID5021124

NA 2821

OR034257

OR192502

OR214349

OR214350

OR241808

OR251051

OR277357

OR285554

Phenol, pharmaceutical secondary standard; traceable to USP and PhEur

Phenol, United States Pharmacopeia (USP) Reference Standard

UN 1671

UN 2312

UN 2821

Baker's P & S liquid & Ointment

CHEBI:15882

DSSTox_CID_1124

Fenol [Dutch, Polish]

Liquefied phenol (JP17)

NCI-C50124

PHENOL, 80% in ethanol

Phenol, PESTANAL(R), analytical standard

PHENYL, 2-HYDROXY-

PHENYL, 4-HYDROXY-

ZINC5133329

AB1002201

AJ-53232

AN-22534

ANW-15995

BP-30160

DSSTox_GSID_21124

KB-59534

NSC 36808

NSC-36808

Phenol for disinfection (JP17)

Phenol, labeled with carbon-14

SC-26791

Caswell No. 649

DSSTox_RID_75955

MFCD00002143

MFCD03703209

Phenol, >=99.0%

Phenol, BP grade 80% aqueous solution

Phenol, unstabilized, purified by redistillation, >=99%

ZINC05133329

AI3-01814

LS-105199

Phenol (JP17/USP)

Phenol, LR, >=99%

RTR-002010

AKOS000119025

EPA Pesticide Chemical Code 064001

I01-9247

J-610001

RCRA waste no. U188

FEMA No. 3223

FT-0645154

FT-0673707

MLS001065591

SMR000568492

1,3-Butadiene,2-methyl-,homopolymer,phenol-modified

I14-62966

Liquified Phenol, meets USP testing specifications, >=89.0%

Tox21_113463

Tox21_201639

Tox21_300042

Un 2812 (solution)

108-95-2

F1908-0106

Phenol, natural, 97%, FG

Phenol, unstabilized, ReagentPlus(R), >=99%

UN 2312 (molten)

Phenol (or solutions with 5% or more phenol)

Phenol, AR, >=99.5%

UN 1671 (solid)

8002-07-1

MCULE-9943948107

NCGC00091454-01

NCGC00091454-02

NCGC00091454-03

NCGC00091454-04

NCGC00091454-05

NCGC00091454-06

NCGC00091454-07

NCGC00254019-01

NCGC00259188-01

Phenol, JIS special grade, >=99.0%

CAS-108-95-2

EINECS 203-632-7

EINECS 262-972-4

Phenol solution, certified reference material, 500 mug/mL in methanol

Phenol stock solution, 100 mg/dL, standard

Phenol, SAJ first grade, >=98.0%

14534-23-7

27073-41-2

50356-25-7

61788-41-8

63496-48-0

65996-83-0

68071-29-4

73607-76-8

84650-60-2

582-EP2269975A2

582-EP2269977A2

582-EP2269997A2

582-EP2270003A1

582-EP2270101A1

582-EP2270113A1

582-EP2272813A2

582-EP2272817A1

582-EP2272822A1

582-EP2272849A1

582-EP2272935A1

582-EP2272972A1

582-EP2272973A1

582-EP2274983A1

582-EP2275105A1

582-EP2275395A2

582-EP2275403A1

582-EP2275404A1

582-EP2275411A2

582-EP2275415A2

582-EP2275420A1

582-EP2277565A2

582-EP2277566A2

582-EP2277567A1

582-EP2277568A2

582-EP2277569A2

582-EP2277570A2

582-EP2277867A2

582-EP2277872A1

582-EP2277879A1

582-EP2277881A1

582-EP2279750A1

582-EP2280001A1

582-EP2280003A2

582-EP2280004A1

582-EP2280006A1

582-EP2280010A2

582-EP2280012A2

582-EP2280020A1

582-EP2280021A1

582-EP2281817A1

582-EP2281819A1

582-EP2284146A2

582-EP2284147A2

582-EP2284148A1

582-EP2284157A1

582-EP2284160A1

582-EP2284165A1

582-EP2284169A1

582-EP2284178A2

582-EP2286811A1

582-EP2286812A1

582-EP2287158A1

582-EP2287161A1

582-EP2287162A1

582-EP2287165A2

582-EP2287166A2

582-EP2287167A1

582-EP2289509A2

582-EP2289868A1

582-EP2289879A1

582-EP2289883A1

582-EP2289891A2

582-EP2289892A1

582-EP2289896A1

582-EP2289965A1

582-EP2292280A1

582-EP2292597A1

582-EP2292608A1

582-EP2292620A2

582-EP2295399A2

582-EP2295411A1

582-EP2295424A1

582-EP2295426A1

582-EP2295427A1

582-EP2295428A2

582-EP2295429A1

582-EP2295434A2

582-EP2295437A1

582-EP2295438A1

582-EP2298734A2

582-EP2298742A1

582-EP2298744A2

582-EP2298750A1

582-EP2298753A1

582-EP2298758A1

582-EP2298759A1

582-EP2298775A1

582-EP2298776A1

582-EP2298778A1

582-EP2301536A1

582-EP2301538A1

582-EP2301919A1

582-EP2301924A1

582-EP2301926A1

582-EP2301929A1

582-EP2301935A1

582-EP2301937A1

582-EP2301983A1

582-EP2302015A1

582-EP2305033A1

582-EP2305243A1

582-EP2305625A1

582-EP2305627A1

582-EP2305633A1

582-EP2305640A2

582-EP2305648A1

582-EP2305649A1

582-EP2305662A1

582-EP2305664A1

582-EP2305668A1

582-EP2305673A1

582-EP2305674A1

582-EP2305679A1

582-EP2305684A1

582-EP2305685A1

582-EP2305687A1

582-EP2305689A1

582-EP2305695A2

582-EP2305696A2

582-EP2305697A2

582-EP2305698A2

582-EP2305808A1

582-EP2308471A1

582-EP2308510A1

582-EP2308838A1

582-EP2308840A1

582-EP2308848A1

582-EP2308861A1

582-EP2308865A1

582-EP2308872A1

582-EP2308873A1

582-EP2308875A1

582-EP2308877A1

582-EP2308878A2

582-EP2308880A1

582-EP2311455A1

582-EP2311464A1

582-EP2311494A1

582-EP2311808A1

582-EP2311811A1

582-EP2311814A1

582-EP2311822A1

582-EP2311824A1

582-EP2311829A1

582-EP2311831A1

582-EP2311834A1

582-EP2314295A1

582-EP2314571A2

582-EP2314576A1

582-EP2314579A1

582-EP2314588A1

582-EP2315502A1

582-EP2316452A1

582-EP2316470A2

582-EP2316824A1

582-EP2316829A1

582-EP2316831A1

582-EP2316832A1

582-EP2316833A1

582-EP2316836A1

582-EP2316937A1

582-EP2316974A1

582-EP2371806A1

582-EP2371807A1

582-EP2371811A2

582-EP2372017A1

582-EP2374784A1

582-EP2374785A1

582-EP2377842A1

582-EP2380872A1

Phenol solution, 5000 mug/mL in methanol, certified reference material

Phenol solutions [UN2821] [Poison]

Tox21_113463_1

Phenol, detached crystals, 99% 100g

MolPort-000-871-946

139-02-6 (hydrochloride salt)

78049-EP2272846A1

78049-EP2277868A1

78049-EP2277869A1

78049-EP2277870A1

78049-EP2287158A1

78049-EP2292608A1

78049-EP2308866A1

78049-EP2371806A1

78049-EP2371807A1

97694-EP2305662A1

Phenol solutions [UN2821] [Poison]

Phenol, BioXtra, >=99.5% (GC)

Phenol, contains hypophosphorous as stabilizer, loose crystals, ACS reagent, >=99.0%

Phenol, molten [UN2312] [Poison]

Phenol, for molecular biology, ~90% (T), liquid

Phenol, solid [UN1671] [Poison]

Phenol solution, 100 mug/mL in acetonitrile, PESTANAL(R), analytical standard

Phenol, molten [UN2312] [Poison]

Phenol, BioUltra, for molecular biology, >=99.5% (GC)

Phenol, solid [UN1671] [Poison]

Phenol, BioUltra, for molecular biology, TE-saturated, ~73% (T)

Phenol, >=96.0% (calc. on dry substance, T)

Phenol solution, Equilibrated with 10??mM Tris HCl, pH??8.0, 1??mM EDTA, BioReagent, for molecular biology

Phenol, p.a., ACS reagent, 99.5-100.5%

p-Hydroxy polystyrene (100-200 mesh, 0.5-1.5 mmol/g)

InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7

Phenol solution, BioReagent, Saturated with 0.1 M citrate buffer, pH??4.3 +/- 0.2, for molecular biology

Phenol, puriss., meets analytical specification of Ph. Eur., BP, USP, >=99.5% (GC), crystalline (detached)

Phenol, puriss. p.a., ACS reagent, reag. Ph. Eur., 99.0-100.5%

Phenol, puriss., meets analytical specification of Ph. Eur., BP, USP, 99.5-100.5% (GC)

Phenol, polymer-bound, 100-200 mesh, extent of labeling: 0.5-1.5 mmol/g loading, 1 % cross-linked with divinylbenzene

IUPAC name

phenol

SMILES

C1=CC=C(C=C1)O

Inchi

InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

Formula

C₆H₆O

PubChem ID

996

Molweight

94.113

LogP

1.67

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids Alcohols

mVOC Specific Details

Volatilization

The Henry's Law constant for phenol is 3.33X10-7 atm-cu m/mol at 25 deg C(1). This Henry's Law constant indicates that phenol is expected to be essentially nonvolatile from water surfaces(2). Phenols's Henry's Law constant indicates that volatilization from moist soil surfaces in not expected to occur(SRC). Phenol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.35 mm Hg(3).
Literature: (1) Gaffney JS et al; Environ Sci Technol 21: 519-23 (1987))(2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Bingham E et al, eds; Patty's Toxicology. 5th ed. NY, NY: John Wiley & Sons Inc. 4: 383 (2001)

Soil Adsorption

Phenol is reported to have low adsorptivity to clay soils and silt loam(1) and no adsorption to aquifer material(3) and montmorillonite and kaolinite clays(8). The Koc for phenol to a Batcombe silt loam soil (pH 6.7, organic carbon 2.51%) was 30(6). It was 16 for a Brookstone clay loam (pH 5.7, organic matter 5.1%) and varied with pH and iron content of the soil(7). The Freundlich K and (1/N) for phenol in Captina (pH 5.7, 1.1 % organic matter) and Palouse silt loam (pH 5.7, 3.6% organic matter) soils were 0.58 (1.15) and 0.81 (1.00)(2); the Koc values for these soils are 91 and 39(SRC). Based on the reported Koc values, phenol would be expected to generally exhibit very high mobility in soil, based on a classification scheme(4). In a study of the adsorption of phenol onto siltstone associated with a Wyoming coal deposit suitable for in situ gasification, the pH of the solution was the major controlling factor with adsorption occurring at pH's below the pKa of phenol and no adsorption occurring at pH's above the pKa(5). The log of the Freundlich K value was approximately -4(5). Therefore, phenol may be transported by groundwater near in situ coal gasification sites due to the elevated pH's at these sites after gasification(5). The pKa of phenol is 9.99(9), indicating that it will be partially dissociated at the upper end of environmental pH range and its mobility may be pH dependent(SRC). In general, anions generally do not adsorb to organic carbon and clay as strongly as their neutral counterparts(10).
Literature: (1) Artiola-Fortuny J, Fuller WH; Soil Sci 133: 18-26 (1982) (2) Scott HD et al; J Environ Qual 12: 91-5 (1983) (3) Ehrlich GG et al; Groundwater 20: 703-10 (1982) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Laquer FC, Manahan SE; Chemosphere 16: 1431-45 (1987) (6) Briggs GG; J Agric Food Chem 29: 1050-9 (1981) (7) Boyd SA et al; Appl Environ Microbiol 46: 50-4 (1983) (8) Luh MD, Baker RA; pp. 534-42 in Proc 25th Ind Waste Conf Purdue Univ (1970) (9) Lide DR, ed; CRC Handbook of Chemistry and Physics. 81st Ed. Boca Raton, FL: CRC Press LLC, p. 5-89 (2000) (10) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)

Vapor Pressure

Pressure	Reference
0.35 mm Hg @ 25 deg C	Jones AH; J Chem Eng Data 5: 196-200 (1960)

MS-Links

MS-MS Spectrum 180574

MS-MS Spectrum 3677 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 381 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 3680 - EI-B (JEOL JMS-D-3000) Positive

MS-MS Spectrum 178259

MS-MS Spectrum 178258

MS-MS Spectrum 180573

MS-MS Spectrum 3678 - EI-B (JEOL JMS-01-SG-2) Positive

MS-MS Spectrum 379 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 380 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 180575

MS-MS Spectrum 178257

MS-MS Spectrum 3679 - EI-B (HITACHI RMU-6L) Positive

MS-MS Spectrum 3681 - EI-B (HITACHI M-80B) Positive

1D-NMR-Links

1D NMR Spectrum 2129 - JEOL 400 MHz 1H NMR

1D NMR Spectrum 1242 - Bruker 600 MHz 1H NMR

1D NMR Spectrum 3448 - Varian 25.16 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
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	Burkholderia Gladioli LMG 2216	n/a		Blom et al., 2011
Bacteria	Burkholderia Tropica LMG 22274	n/a		Blom et al., 2011
Bacteria	Chromobacterium Violaceum CV0	n/a		Blom et al., 2011
Bacteria	Citrobacter Freundii	n/a		Schulz and Dickschat, 2007
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	Klebsiella Pneumoniae	n/a		Schulz and Dickschat, 2007
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	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	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

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	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 Tropica LMG 22274	MR-VP	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	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Citrobacter Freundii	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	Klebsiella Pneumoniae	n/a	n/a
Bacteria	Microbacterium Oxydans	n/a	n/a
Bacteria	Pandoraea Norimbergensis LMG 18379	LB	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	Stenotrophomonas Maltophilia	n/a	n/a
Bacteria	Streptomyces Lateritius	n/a	n/a
Fungi	Tuber Aestivum	n/a	n/a

3-methylbutan-1-ol

Mass-Spectra

Compound Details

Synonymous names

Isobutylcarbinol

isopentylalcohol

Isopentylalkohol

ISOAMYLALCOHOL

Isopentanol

Alcool isoamylique

Fuseloel

Isoamylol

Isobutyl carbinol

Isopentyl alcohol

PHTQWCKDNZKARW-UHFFFAOYSA-N

Amylowy alkohol

Fermentation amyl alcohol

Iso-amylalkohol

Isoamyl alcohol

Isoamyl alkohol

isoamyl-alcohol

Alcool amilico

Primary isoamyl alcohol

3-methylbutanoI

3-Methylbutanol

Fusel Oil

AC1Q7CHF

Iso-amyl alcohol

potato-spirit oil

ACMC-1ADLL

Huile de fusel

i-Amyl Alcohol

Isoamyl alcohol, primary

3-Methylbutanol, analytical standard

DEM9NIT1J4

3-methyl butanol

3-methyl-Butanol

3-Metil-butanolo

AC1L1L9D

AC1Q1PG0

ISOAMYL ALCOHOL, ACS

Alcool isoamylique [French]

isopentan-1-ol

UNII-DEM9NIT1J4

Alcool amilico [Italian]

Amylowy alkohol [Polish]

Iso-amylalkohol [German]

Isoamyl alcohol (natural)

KSC175S7D

1-Hydroxy-3-Methylbutane

7340AF

Isoamyl alkohol [Czech]

NATURAL ISOAMYL ALCOHOL - TECHNICAL GRADE

NSC1029

NSC7905

CTK0H5971

HMDB06007

HSDB 605

I0289

Isoamyl alcohol (primary and secondary)

NATURAL ISOAMYL ALCOHOL P & F

QSPL 002

3-methylbutane-1-ol

CHEMBL372396

DB02296

Isopentyl alcohol (8CI)

2-Methyl-4-butanol

3-methyl 1-butanol

3-Methyl-1-butanol

3-Methylbutan-1-ol

C07328

CCRIS 8806

ZINC896830

DTXSID3025469

FEMA Number 2057

Jsp001579

LP092178

LS-2837

NSC 1029

NSC-1029

NSC-7905

OR034211

OR210114

STL282718

UNII-2NK7O363Q6 component PHTQWCKDNZKARW-UHFFFAOYSA-N

ZB015111

3-Metil-butanolo [Italian]

Butanol, 3-methyl-

CHEBI:15837

DSSTox_CID_5469

3-Methyl-1-butanol, analytical standard

AN-22920

ANW-18132

DSSTox_GSID_25469

Isoamyl alcohol (3-methyl butanol)

KB-70935

3-Methyl-Butan-1-Ol

DSSTox_RID_77799

LMFA05000108

Magnesium bis(3-methylbutan-1-olate)

Methyl-3-butan-1-ol

MFCD00002934

ZINC00896830

AI3-15288

Isoamyl alcohol, >=98%, FG

RTR-003692

TR-003692

3-METHYL-1-BUTANOL, REAG

AKOS000118739

FEMA No. 2057

FT-0616032

TRA-0206228

1-Butanol, 3-methyl-

3-Methyl-1-butanol, mixture of isomers

Butan-1-ol, 3-methyl

I14-14690

Z955123582

Isoamyl alcohol, natural, >=98%, FG

Tox21_302359

WLN: Q2Y1 & 1

123-51-3

F0001-0367

3-Methyl-1-butanol, 98%

3-METHYL-BUTAN-(1)-OL

6423-06-9

MCULE-7411270401

NCGC00255329-01

CAS-123-51-3

EINECS 204-633-5

EINECS 229-179-5

3-Methyl-1-butanol, anhydrous, >=99%

3-Methyl-1-butanol, United States Pharmacopeia (USP) Reference Standard

3-Methyl-1-butanol, technical grade, 95%

3-Methylbutanol, BioReagent, for molecular biology, >=98.5%

1973-EP2281899A2

1973-EP2316937A1

3-Methyl-1-butanol, LR, >=98%

3-Methyl-1-butanol, reagent grade, 98%

MolPort-001-793-103

123-51-3 (Parent)

74374-EP2269986A1

74374-EP2308857A1

74374-EP2380568A1

3-Methyl-1-butanol, biotech. grade, >=99%

3-Methyl-1-butanol, ReagentPlus(R), >=99%

117932-EP2287147A2

117932-EP2298768A1

6423-06-9 (magnesium salt)

3-Methyl-1-butanol, ACS reagent, >=98.5%

3-Methyl-1-butanol, JIS special grade, >=98.0%

3-Methyl-1-butanol, SAJ first grade, >=96.0%

3-Methylbutanol, BioUltra, for molecular biology, >=99.0% (GC)

3-Methyl-1-butanol, p.a., 99.8%

3-Methyl-1-butanol, ACS, 98.5% min. 500ml

3-Methylbutanol, puriss. p.a., ACS reagent, >=98.5% (GC)

3-Methylbutanol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 98.5%

InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H

IUPAC name

3-methylbutan-1-ol

SMILES

CC(C)CCO

Inchi

InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

Formula

(CH₃)₂CHCH₂CH₂OH

PubChem ID

31260

Molweight

88.15

LogP

1.09

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols Alcohol

mVOC Specific Details

Volatilization

The Henry's Law constant for isopentanol is 1.41X10-5 atm-cu m/mol(1). Using this value for the Henry's Law constant, one can estimate that the volatilization half-life of isopentanol in a model river 1 m deep flowing at 1 m/s with a wind speed of 3 m/s is 2.55 days(2). Similarly, the half-life of isopentanol in a model lake 1 m deep with a 0.05 m/s current and a 0.5 m/s wind is 21 days(2). In view of isopentanol's relatively high vapor pressure, 2.37 mm Hg at 25 deg C(3) and moderate Henry's Law constant and low adsorptivity to soil, isopentanol would be expected to volatilize from dry and moist soil(SRC).
Literature: (1) Butler JAV et al; J Chem Soc 1935: 280-5 (1935) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. NY: McGraw-Hill Chapt 15 (1982) (3) Riddick JA et al; Organic Solvents 4th ed; pp. 221-2 NY: Wiley (1986)

Soil Adsorption

The Koc for isopentanol estimated from its water solubility, 26.7 mg/L(1), using recommended regression equations are 720(2) and 679(4). However, the chemicals used in developing these equations were mainly pesticides and their structures are not similar to isopentanol. The Koc for isopentanol estimated from molecular structure is 4(3). This should be a reasonable estimate for the Koc because it is close to the experimental value for the structurally similar chemical, 1-pentanol, 1.6(6). According to a suggested classification scheme(5), the estimated Kocs based on molecular structure suggests that isopentanol is very highly mobile in soil(SRC).
Literature: (1) Riddick JA et al; Organic Solvents 4th ed; pp. 211-2 NY: Wiley (1986) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. NY: McGraw-Hill Chapt 4 (1982) (3) Meylan WM et al; Environ Sci Technol 26: 1560-7 (1992) (4) Wauchope RD et al; Rev Environ Contam Toxicol 123: 1-155 (1991) (5) Swann RL et al; Res Rev 85: 17-28 (1983) (6) Gerstl Z, Helling CS; J Environ Sci Health B22: 55-69 (1987)

Vapor Pressure

Pressure	Reference
2.37 mm Hg @ 25 deg C	Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 211

MS-Links

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Amyloliquefaciens IN937a	n/a		Lee et al., 2012
Bacteria	Bacillus Subtilis GB03	n/a		Lee et al., 2012
Bacteria	Chryseobacterium Sp. AD48	na	na	Tyc et al., 2015
Bacteria	Legionella Pneumophila	could serve as potential biomarkers to distinguish between viruses and bacteria		Qader et al., 2015
Bacteria	Paenibacillus Polymyxa E681	n/a		Lee et al., 2012
Fungi	Ascocoryne Sarcoides NRRL 50072	n/a		Mallette et al. 2012
Fungi	Muscodor Albus CZ-620	n/a		Corcuff et al., 2011
Fungi	Muscodor Albus CZ-621		rye grains	Corcuff et al., 2011
Fungi	Muscodor Crispans		Wild pineapple plant, Ananas ananassoides	Mitchell et al., 2010
Fungi	Phoma Sp.	n/a		Strobel et al., 2014
Fungi	Phomopsis Sp.	na	endophyte of Odontoglossum sp.	Singh et al., 2011
Fungi	Trichoderma Atroviride	n/a		Crutcher et al., 2013
Fungi	Trichoderma Virens	n/a		Crutcher et al., 2013
Bacteria	Arthrobacter Agilis UMCV2	na	rhizosphere of maize plants	VelÃ¡zquez-Becerra et al.,2011
Fungi	Aspergillus Flavus	n/a		Stotzky and Schenk, 1976
Fungi	Boletus Variegatus	n/a		Stotzky and Schenk, 1976
Fungi	Neurospora Sitophila ATCC 46892	n/a		Pastore et al.,1994
Fungi	Neurospora Sp.	n/a		Pastore et al.,1994
Bacteria	Bacillus Cereus B-569	n/a		Blom et al., 2011
Bacteria	Burkholderia Andropogonis LMG 2129	n/a		Blom et al., 2011
Bacteria	Burkholderia Anthina LMG 20980	n/a		Blom et al., 2011
Bacteria	Burkholderia Caledonica LMG 19076	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 Kururiensis LMG 19447	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 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 Tropica LMG 22274	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	Chromobacterium Violaceum CV0	n/a		Blom et al., 2011
Bacteria	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Cupriavidus Necator LMG 1199	n/a		Blom et al., 2011
Bacteria	Enterobacter Agglomerans		Amherst collection	Epsky et al. 1998
Bacteria	Enterobacter Cloacae	n/a		Arnold and Senter, 1998
Bacteria	Enterobacter Cloacae SM 639	na	ubiquitary,intestinal	Schoeller et al., 1997
Bacteria	Escherichia Coli	n/a		Tait et al., 2014
Bacteria	Escherichia Coli ATCC15547		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	Haemophilus Influenzae		humans, respiratory infections	Abd El Qader et al. 2015
Bacteria	Klebsiella Pneumoniae	n/a		Tait et al., 2014
Bacteria	Klebsiella Pneumoniae ATCC 13883			Rees et al. 2017
Bacteria	L Isteria Monocytogenes	n/a		Arnold and Senter, 1998
Bacteria	Lactobacillus Casei		fermented milk	Gallegos et al. 2017
Bacteria	Lactobacillus Lactis Subsp. Cremoris		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Lactobacillus Lactis Subsp. Lactis		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Lactobacillus Paracasei Subsp Paracasei		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Legionella Pneumophila		humans, respiratory infections	Abd El Qader et al. 2015
Bacteria	Limnobacter Thiooxidans LMG 19593	n/a		Blom et al., 2011
Bacteria	Moraxella Catarrhalis		humans, respiratory infections	Abd El Qader et al. 2015
Bacteria	Mycobacterium Bovis	n/a		MCNerney et al., 2013
Bacteria	Pandoraea Norimbergensis LMG 18379	n/a		Blom et al., 2011
Bacteria	Pseudomonas Aeruginosa	n/a		Arnold and Senter, 1998
Bacteria	Pseudomonas Chlororaphis	n/a		Blom et al., 2011
Bacteria	Pseudomonas Fluorescens WCS 417r	n/a		Blom et al., 2011
Bacteria	Pseudomonas Perolens ATCC 10757	na	sterile fish muscle (Sebastes melanops)	Miller et al., 1973
Bacteria	Pseudomonas Putida ISOf	n/a		Blom et al., 2011
Bacteria	Salmonella Enteritidis	n/a		Arnold and Senter, 1998
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 Plymuthica IC14	n/a		Blom et al., 2011
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009
Bacteria	Serratia Proteamaculans B5a	n/a		Blom et al., 2011
Bacteria	Staphylococcus Aureus	n/a		Tait et al., 2014
Bacteria	Staphylococcus Epidermidis		DSMZ	Verhulst et al. 2010
Bacteria	Staphylococcus Sciuri	na	from the gut flora of pea aphid Acyrthosiphon pisum honeydew	Leroy et al., 2011
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	n/a		Blom et al., 2011
Bacteria	Streptomyces Albidoflavus AMI 246	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Albus Subsp. Pathocidicus IFO 13812	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Antibioticus CBS 659.68	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Antibioticus ETH 22014	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Aureofaciens ETH 13387	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Aureofaciens ETH 28832	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Coelicolor ATCC 21666	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Coelicolor DSM 40233	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Diastatochromogenes ETH 18822	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Diastatochromogenes IFO 13814	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 Murinus NRRL 8171	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 Rishiriensis AMI 224	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Spp. AMI 240	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a		Schoeller et al., 2002
Bacteria	Thermomonospora Fusca DSM 43792	na	soil	Wilkins, 1996
Fungi	Armillaria Mellea	n/a		Mueller et al., 2013
Fungi	Aspergillus Candidus		compost	Fischer et al. 2052
Fungi	Aspergillus Fumigatus		compost	Fischer et al. 2052
Fungi	Aspergillus Fumigatus Strain FGSC A1163			Heddergott et al. 2014
Fungi	Aspergillus Ornatus	n/a		Meruva et al., 2004
Fungi	Aspergillus Versicolor			Schleibinger et al.,2005
Fungi	Aspergillus Versicolor Tiraboschi	na	damp indoor environments, food products	Sunesson et al., 1995
Fungi	Aspergillus Vesicolor		compost	Fischer et al. 2052
Fungi	Aureobasidium Pullulans FN868849	attracts wasps	isolated from apples (with lepidopteran orchard pests)	Davis et al., 2012
Fungi	Candida Shehatae		cacti, fruits, insects, natural habitats	Nout and Bartelt 1998
Fungi	Chaetomium Globosum			Schleibinger et al.,2005
Fungi	Emericella Nidulans		compost	Fischer et al. 2052
Fungi	Eurotium Amstelodami			Schleibinger et al.,2005
Fungi	Fusarium Sp			Pierce et al. 1991
Fungi	Hansenula Holstii		whole beetles, beetle guts, loblolly pine	Brand et al. 1977
Fungi	Laccaria Bicolor	n/a		Mueller et al., 2013
Fungi	Mortierella Isabellina		mor horizon of a spruce forest soil southeastern Sweden	Bengtsson et al 1991
Fungi	Paecilomyces Variotii		compost	Fischer et al. 2052
Fungi	Paecilomyces Variotii Bain	na	compost, soils, food products	Sunesson et al., 1995
Fungi	Paxillus Involutus MAJ	n/a		Mueller et al., 2013
Fungi	Paxillus Involutus NAU	n/a		Mueller et al., 2013
Fungi	Pencillium Chrysogenum	None	None	Meruva et al., 2004
Fungi	Penicillium Aurantiogriseum	n/a		Boerjesson et al., 1990
Fungi	Penicillium Brevicompactum			Schleibinger et al.,2005
Fungi	Penicillium Chrysogenum	n/a		Meruva et al., 2004
Fungi	Penicillium Clavigerum		compost	Fischer et al. 2052
Fungi	Penicillium Commune Pitt	na	in dry-cured meat products, cheese	Sunesson et al., 1995
Fungi	Penicillium Corymbiferum			Pierce et al. 1991
Fungi	Penicillium Crustosum		compost	Fischer et al. 2052
Fungi	Penicillium Glabrum		compost	Fischer et al. 2052
Fungi	Penicillium Sp.	n/a		Bjurman et al., 1997
Fungi	Phialophora Fastigiata Conant	na	na	Sunesson et al., 1995
Fungi	Pholiota Squarrosa	n/a		Mueller et al., 2013
Fungi	Rhizopus Stolonifer	n/a		Meruva et al., 2004
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	Stropharia Rugosoannulata	n/a		Mueller et al., 2013
Fungi	Trichodema Pseudokoningii	n/a		Wheatley et al., 1997
Fungi	Trichodema Viride	n/a		Wheatley et al., 1997
Fungi	Trichoderma Viride	n/a		Mueller et al., 2013
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 Borchii	n/a		Splivallo et al., 2007
Fungi	Tuber Excavatum	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Indicum	n/a		Splivallo et al., 2007
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
Fungi	Verticillium Longisporum	n/a		Mueller et al., 2013
Fungi	Xylaria Sp.	phytotoxic on the seed germination, root elongation and seedling respiration of Am. Hypochondriacus and S. lycopersicum	Haematoxylon brasiletto, Morelos, Mexico	SÃ¡nchez-Ortiz et al., 2016
Fungi	Ampelomyces Sp. F-a-3	na	na	Naznin et al., 2014
Fungi	Phoma Sp. GS8-3	na	na	Naznin et al., 2014
Fungi	Geotrichum Candidum		compost mixed with milky fermented product	Zirbes et al. 2014
Bacteria	Actinomycetes Spp.	Is an attractant of the Caribbean fruit fly Anastrepha suspensa.		Schulz and Dickschat, 2007
Bacteria	Proteus Hauseri JN092591	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Bacillus Amyloliquefaciens UCMB5113	na	na	Asari et al., 2016
Bacteria	Lactobacillus Rhamnosus LSL 212	na	na	PogaÄiÄ‡ et al., 2016
Bacteria	Serratia Odorifera DSM 4582	n/a		Weise et al., 2014
Bacteria	Serratia Proteamaculans 568	n/a		Weise et al., 2014
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
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	Proteus Vulgaris Sp.	na	na	Su et al., 2016
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	na	na	Su et al., 2016
Bacteria	Pseudomonas Putida BP25	na	black pepper root	Sheoran et al., 2015
Bacteria	Pseudomonas Putida BP25R	positive influence of the plant root growth and protection against soil-borne pathogens		Sheoran et al., 2015
Fungi	Verticillium Longisporum		collection TU Graz	Rybakova et al. 2017
Bacteria	Clostridium Sp.	n/a		Stotzky and Schenk, 1976
Bacteria	Coagulase-negative Staphylococci	n/a		Hettinga et al., 2008
Bacteria	Escherichia Coli		milk of cows	Hettinga et al 2010
Bacteria	Serratia Proteamaculans 94	na	spoiled meat	Popova et al., 2014
Bacteria	Streptococcus Dysgalactiae	n/a		Hettinga et al., 2008
Fungi	Chalaropsis Thielaviodes			Collins 1961
Fungi	Trichoderma Viride			Hung et al., 2013

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Amyloliquefaciens IN937a	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Bacillus Subtilis GB03	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Chryseobacterium Sp. AD48	Tryptic soy broth agar	GC/MS-Q-TOF	No
Bacteria	Legionella Pneumophila	blood culture	SPME/GC-MS	No
Bacteria	Paenibacillus Polymyxa E681	Tryptic soy agar	SPME coupled with GC-MS
Fungi	Ascocoryne Sarcoides NRRL 50072	Minimal medium	PTR-MS and SPME GC-MS
Fungi	Muscodor Albus CZ-620	n/a	Headspace sampler/GC-MS
Fungi	Muscodor Albus CZ-621		Headspace sampler/GC-MS	Yes
Fungi	Muscodor Crispans	potato dextrose agar	SPME-GC-MS	Yes
Fungi	Phoma Sp.	n/a	Solid phase microextraction (SPME)
Fungi	Phomopsis Sp.	PDA medium	SPME-GC/MS	Yes
Fungi	Trichoderma Atroviride	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Virens	Potato dextrose agar	HS-SPME/GC-MS
Bacteria	Arthrobacter Agilis UMCV2	LB medium	SPME-GC/MS	No
Fungi	Aspergillus Flavus	n/a	n/a
Fungi	Boletus Variegatus	n/a	n/a
Fungi	Neurospora Sitophila ATCC 46892	Malt extract	Headspace/gas chromatography
Fungi	Neurospora Sp.	Malt extract	Headspace/gas chromatography
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, 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 Anthina LMG 20980	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 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	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 358	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	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 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 Glathei LMG 14190	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	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	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	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	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 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, 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 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, 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 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	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 Thailandensis LMG 20219	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, 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 Xenovorans LMG 21463	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	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	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	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Cupriavidus Necator LMG 1199	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Enterobacter Agglomerans	TSA	capillary GC	no
Bacteria	Enterobacter Cloacae		HS-SPME/GC-MS
Bacteria	Enterobacter Cloacae SM 639	AB medium + 1% citrate	GC-FID,GC/MS
Bacteria	Escherichia Coli	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Escherichia Coli ATCC15547	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	Haemophilus Influenzae	blood culture medium	SPME-GC-MS	no
Bacteria	Klebsiella Pneumoniae	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Klebsiella Pneumoniae ATCC 13883	LB	SPME / GCxGC-TOFMS	no
Bacteria	L Isteria Monocytogenes		HS-SPME/GC-MS
Bacteria	Lactobacillus Casei	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Lactis Subsp. Cremoris	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Lactis Subsp. Lactis	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Paracasei Subsp Paracasei	MRS agar	GC-IMS	yes
Bacteria	Legionella Pneumophila	blood culture medium	SPME-GC-MS	no
Bacteria	Limnobacter Thiooxidans LMG 19593	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	Moraxella Catarrhalis	blood culture medium	SPME-GC-MS	no
Bacteria	Mycobacterium Bovis	Loewenstein-Jensen media	Headspace analyze / SIFT-MS and TD-GC-MS.
Bacteria	Pandoraea Norimbergensis LMG 18379	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		HS-SPME/GC-MS
Bacteria	Pseudomonas Chlororaphis	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 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 Perolens ATCC 10757	Trypticase soil agar (BBL)	GC/MS
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	Salmonella Enteritidis		HS-SPME/GC-MS
Bacteria	Serratia Entomophilia A1MO2	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 Marcescens MG1	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 Plymuthica HRO-C48	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 Plymuthica IC14	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 Proteamaculans 42M	n/a	n/a
Bacteria	Serratia Proteamaculans B5a	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	Staphylococcus Aureus	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Staphylococcus Epidermidis	CLSA, charcoal, GC-MS		no
Bacteria	Staphylococcus Sciuri	869 liquid medium	SPME-GC/MS
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	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	Streptomyces Albidoflavus AMI 246	n/a	n/a
Bacteria	Streptomyces Albus Subsp. Pathocidicus IFO 13812	n/a	n/a
Bacteria	Streptomyces Antibioticus CBS 659.68	n/a	n/a
Bacteria	Streptomyces Antibioticus ETH 22014	n/a	n/a
Bacteria	Streptomyces Aureofaciens ETH 13387	n/a	n/a
Bacteria	Streptomyces Aureofaciens ETH 28832	n/a	n/a
Bacteria	Streptomyces Coelicolor ATCC 21666	n/a	n/a
Bacteria	Streptomyces Coelicolor DSM 40233	n/a	n/a
Bacteria	Streptomyces Diastatochromogenes ETH 18822	n/a	n/a
Bacteria	Streptomyces Diastatochromogenes IFO 13814	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 Murinus NRRL 8171	n/a	n/a
Bacteria	Streptomyces Olivaceus ETH 6445	n/a	n/a
Bacteria	Streptomyces Olivaceus ETH 7437	n/a	n/a
Bacteria	Streptomyces Rishiriensis AMI 224	n/a	n/a
Bacteria	Streptomyces Spp. AMI 240	n/a	n/a
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a	n/a
Bacteria	Thermomonospora Fusca DSM 43792	Nutrient agar CM3	GC/MS
Fungi	Armillaria Mellea	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Aspergillus Candidus	yest extract sucrose	Tenax/GC-MS	no
Fungi	Aspergillus Fumigatus	yest extract sucrose	Tenax/GC-MS	no
Fungi	Aspergillus Fumigatus Strain FGSC A1163	Brian`s broth, AMM, RPMI 1658	SPME / GC-MS
Fungi	Aspergillus Ornatus	Potato dextrose agar	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Aspergillus Versicolor	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Aspergillus Versicolor Tiraboschi	DG18	GC/MS
Fungi	Aspergillus Vesicolor	yest extract sucrose	Tenax/GC-MS	no
Fungi	Aureobasidium Pullulans FN868849	Sabouraud Dextrose Agar	GC/FID	Yes
Fungi	Candida Shehatae	yeast malt agar	SPME, GC-MS	yes
Fungi	Chaetomium Globosum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Emericella Nidulans	yest extract sucrose	Tenax/GC-MS	no
Fungi	Eurotium Amstelodami	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Fusarium Sp		GC-FID	yes
Fungi	Hansenula Holstii	PYG	GC-MS	no
Fungi	Laccaria Bicolor	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Mortierella Isabellina	malt extact agar	diethyl extraction, GC-MS	no
Fungi	Paecilomyces Variotii	yest extract sucrose	Tenax/GC-MS	no
Fungi	Paecilomyces Variotii Bain	DG18,MEA	GC/MS
Fungi	Paxillus Involutus MAJ	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Paxillus Involutus NAU	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Pencillium Chrysogenum	Potato dextrose agar	Closedloop stripping analysis and GC/TOF-MS.	Yes
Fungi	Penicillium Aurantiogriseum	n/a	n/a
Fungi	Penicillium Brevicompactum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Penicillium Chrysogenum	Potato dextrose agar	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Penicillium Clavigerum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Commune Pitt	DG18,MEA	GC/MS
Fungi	Penicillium Corymbiferum		GC-FID	yes
Fungi	Penicillium Crustosum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Glabrum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Sp.	n/a	n/a
Fungi	Phialophora Fastigiata Conant	DG18	GC/MS
Fungi	Pholiota Squarrosa	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Rhizopus Stolonifer	Potato dextrose agar and tobacco products.	Closedloop stripping analysis and GC/TOF-MS.
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	Stropharia Rugosoannulata	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Trichodema Pseudokoningii	Malt extract/Low medium	GC/MS
Fungi	Trichodema Viride	Low medium	GC/MS
Fungi	Trichoderma Viride	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Tuber Aestivum	n/a	Gas chromatography-olfactometry (GC-O)
Fungi	Tuber Borchii	n/a	n/a
Fungi	Tuber Excavatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Indicum	n/a	n/a
Fungi	Tuber Melanosporum	n/a	Gas chromatography-olfactometry (GC-O)
Fungi	Verticillium Longisporum	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Xylaria Sp.	PDA medium	SPME-GC/MS	Yes
Fungi	Ampelomyces Sp. F-a-3	na	SPME-GC/MS	No
Fungi	Phoma Sp. GS8-3	na	SPME-GC/MS	No
Fungi	Geotrichum Candidum	medium 863	SPME-GC-MS	yes
Bacteria	Actinomycetes Spp.	n/a	n/a
Bacteria	Proteus Hauseri JN092591	LB liquid	SPME-GC/MS
Bacteria	Bacillus Amyloliquefaciens UCMB5113	na	GC/MS	No
Bacteria	Lactobacillus Rhamnosus LSL 212	curd-based broth medium	GC/MS	Yes
Bacteria	Serratia Odorifera DSM 4582	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Proteamaculans 568	NBII	Headspace trapping/ GC-MS
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
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	Proteus Vulgaris Sp.	LB medium	SPME-GC/MS	No
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	LB medium	SPME-GC/MS	No
Bacteria	Pseudomonas Putida BP25	Luria Bertani Agar	Headspace GC/MS	No
Bacteria	Pseudomonas Putida BP25R	TSB	Propak Q adsorbent trap/GC-MS
Fungi	Verticillium Longisporum	potato dextrose agar (PDA), Czapek Dox liquid culture	GC-MS / SPME	no
Bacteria	Clostridium Sp.	n/a	n/a
Bacteria	Coagulase-negative Staphylococci	Milk	HS-SPME/GC-MS
Bacteria	Escherichia Coli		GCMS DSQ	no
Bacteria	Serratia Proteamaculans 94	LB medium	SPME-GC/MS	No
Bacteria	Streptococcus Dysgalactiae	Milk	HS-SPME/GC-MS
Fungi	Chalaropsis Thielaviodes			no
Fungi	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	Yes

Dodecanoic Acid

Mass-Spectra

Compound Details

Synonymous names

Dodecylcarboxylate

Laurinsaeure

laurostearate

dodecylate

Laurostearic acid

POULHZVOKOAJMA-UHFFFAOYSA-N

1-undecanecarboxylate

DODECANOIC ACID

Duodecyclic acid

Duodecylic acid

vulvate

Acide Laurique

dodecanic acid

Dodecoic acid

Dodecylic acid

n-Dodecanoate

1-Undecanecarboxylic acid

ABL

DAO

Dodecanoic Acid Anion

LAP

LAU

lauric acid

Vulvic acid

Dodecanoic acid, analytical standard

Lauric Acid Kosher

3uil

Dodecanoic acid, typically

n-Dodecanoic acid

ACMC-1BTHL

Coconut oil fatty acids

dilauric acid;

Undecane-1-carboxylic acid

AC1L1GY2

AC1Q5W8C

Dodecanoic acid(Lauric acid)

Lauric acid, pure

SCHEMBL5895

Dodecanoic (Lauric) acid

GTPL5534

KSC176I2N

Ninol AA62 Extra

C12 fatty acid

NSC5026

OA(1)ethEa

CCRIS 669

CTK0H6426

Dodecanoic acid (lauric acid)

Emery 650

Emery 651

HMDB00638

Hystrene 9512

Kortacid 1299

L0011

Lauric acid (natural)

Philacid 1200

Wecoline 1295

CHEMBL108766

Dodecanoic acid, 98%

Dodecanoic acid, 99%

Lauric Acid 652

LS-845

Lunac L 70

Lunac L 98

Neo-fat 12

OR55016

Prifac 2920

Prifrac 2920

1160N9NU9U

Aliphat No. 4

bmse000509

C02679

C12:0

D10714

HMS2268C14

HMS3649N06

HSDB 6814

Hydrofol acid 1255

Hydrofol acid 1295

Lauric acid (NF)

Nissan NAA 122

WLN: QV11

DTXSID5021590

Lauric acid, European Pharmacopoeia (EP) Reference Standard

LP003931

NSC-5026

SBB060023

ST023796

STL281860

Univol U 314

Univol U-314

C-1297

CHEBI:30805

DODECANOIC ACID (LAURIC ACID)

DSSTox_CID_1590

UNII-1160N9NU9U

ZINC1529498

AC-16451

AN-23253

ANW-20737

DSSTox_GSID_21590

EBD2203547

Lauric acid, United States Pharmacopeia (USP) Reference Standard

TRA0004834

Dodecanoic acid, >=99.5%

DSSTox_RID_76223

Lauric Acid, pharmaceutical secondary standard; traceable to USP, PhEur

LMFA01010012

MFCD00002736

AI3-00112

NCIOpen2_009480

RTR-035707

TR-035707

AKOS000277433

I04-1205

J-007739

BRN 1099477

Dodecanoic acid, >10% in a non hazardous diluent

Duodecylic acidC12:0 (Lipid numbers)

FEMA No. 2614

FT-0625572

MLS002177807

MLS002415737

Neo-fat 12-43

SMR001253907

Dodecanoic acid, >=99% (GC/titration)

Z966690584

Tox21_202149

Tox21_303010

143-07-7

CH3-[CH2]10-COOH

7632-48-6

8000-62-2

9054-63-1

Dodecanoic acid, 98% 500g

MCULE-2795129925

NCGC00090919-01

NCGC00090919-02

NCGC00090919-03

NCGC00256486-01

NCGC00259698-01

CAS-143-07-7

Edenor C 1298-100

EINECS 205-582-1

Lauric acid, >=98%, FCC, FG

203714-07-2

LAURIC ACID, 99.5% (GLC)

MolPort-000-881-524

629-25-4 (hydrochloride salt)

Lauric acid, natural, >=98%, FCC, FG

Dodecanoic acid, purum, >=96.0% (GC)

2437-23-2 (ammonium salt)

4040-48-6 (magnesium salt)

4696-56-4 (calcium salt)

10124-65-9 (potassium salt)

15337-60-7 (unspecified barium.cadmium salt)

14622-13-0 (lithium salt)

4-02-00-01082 (Beilstein Handbook Reference)

[2-((1-OXODODECANOXY-(2-HYDROXY-3-PROPANYL))-PHOSPHONATE-OXY)-ETHYL]-TRIMETHYLAMMONIUM

76C2A2EB-E8BA-40A6-8032-40A98625ED7B

InChI=1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14

IUPAC name

dodecanoic acid

SMILES

CCCCCCCCCCCC(=O)O

Inchi

InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)

Formula

C₁₂H₂₄O₂

PubChem ID

3893

Molweight

200.322

LogP

4.48

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Acids carboxylic acids

mVOC Specific Details

Volatilization

A pKa of 5.3(1) indicates dodecanoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Dodecanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.6X10-5 mm Hg(3).
Literature: (1) Serjeant EP, Dempsey B; IUPAC Chemical Data Series No 23 NY, NY: Pergamon Press (1979) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994)

Soil Adsorption

The Koc of undissociated dodecanoic acid is estimated as 7,600 for the free acid(SRC), using a log Kow of 4.60(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated dodecanoic acid is expected to be immobile in soil. The pKa of dodecanoic acid is 5.3(4) , indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Serjeant EP, Dempsey B; IUPAC Chemical Data Series No 23 NY, NY: Pergamon Press (1979) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)

Vapor Pressure

Pressure	Reference
1.6X10-5 mm Hg at 25 deg C (extrapolated)	Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994)

MS-Links

MS-MS Spectrum 20821

MS-MS Spectrum 4272 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative

MS-MS Spectrum 4269 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative

MS-MS Spectrum 4268 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative

MS-MS Spectrum 20732

MS-MS Spectrum 20819

MS-MS Spectrum 870 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 4270 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative

MS-MS Spectrum 22370

MS-MS Spectrum 22372

MS-MS Spectrum 20734

MS-MS Spectrum 4266 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 20733

MS-MS Spectrum 22283

MS-MS Spectrum 4271 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative

MS-MS Spectrum 871 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 22371

MS-MS Spectrum 22285

MS-MS Spectrum 872 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 20820

MS-MS Spectrum 4267 - EI-B (JEOL JMS-AX-505-H) Positive

MS-MS Spectrum 22284

MS-MS Spectrum 201650

1D-NMR-Links

1D NMR Spectrum 4936

1D NMR Spectrum 2247 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 4937

1D NMR Spectrum 1449 - Varian 500 MHz 1H NMR

1D NMR Spectrum 2942 - Varian 25.16 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Cereus B-569	n/a		Blom et al., 2011
Bacteria	Bacteroides Gracilis CCUG 13143 (ATCC 33236)	n/a		Brondz and Olsen, 1991
Bacteria	Bacteroides Ureolyticus CCUG 7319 (ATCC 33387)	n/a		Brondz and Olsen, 1991
Bacteria	Burkholderia Andropogonis LMG 2129	n/a		Blom et al., 2011
Bacteria	Burkholderia Anthina LMG 20980	n/a		Blom et al., 2011
Bacteria	Burkholderia Caryophylli LMG 2155	n/a		Blom et al., 2011
Bacteria	Burkholderia Gladioli LMG 2216	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 Tropica LMG 22274	n/a		Blom et al., 2011
Bacteria	Campylobacter Fetus Subsp. Venerealis CCUG 538 (ATCC 19438)	n/a		Brondz and Olsen, 1991
Bacteria	Cellulomonas Uda	n/a		Blom et al., 2011
Bacteria	Cupriavidus Necator LMG 1199	n/a		Blom et al., 2011
Bacteria	Escherichia Coli OP50	n/a		Blom et al., 2011
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	Limnobacter Thiooxidans LMG 19593	n/a		Blom et al., 2011
Bacteria	Pandoraea Norimbergensis LMG 18379	n/a		Blom et al., 2011
Bacteria	Pediococcus Damnosus DSM 20331	n/a		Tracey and Britz, 1989
Bacteria	Pseudomonas Putida ISOf	n/a		Blom et al., 2011
Bacteria	Serratia Entomophilia A1MO2	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica HRO-C48	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica IC14	n/a		Blom et al., 2011
Bacteria	Wolinella Curva CCUG 13146 (ATCC 35224)	n/a		Brondz and Olsen, 1991
Bacteria	Wolinella Recta FDC 371 (ATCC 33238)	n/a		Brondz and Olsen, 1991
Bacteria	Wolinella Succinogenes CCUG 12550 (ATCC 29543)	n/a		Brondz and Olsen, 1991
Bacteria	Bacillus Strain D13	antibacterial	soil Malaysia and Tibet, China General Microbial culture center CGMCC	Xie et al. 2016
Fungi	Ganoderma Lucidum	na	saprophytic on deciduous trees	Ziegenbein et al., 2006

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Cereus B-569	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Bacteroides Gracilis CCUG 13143 (ATCC 33236)	n/a	n/a
Bacteria	Bacteroides Ureolyticus CCUG 7319 (ATCC 33387)	n/a	n/a
Bacteria	Burkholderia Andropogonis LMG 2129	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 Anthina LMG 20980	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 Gladioli LMG 2216	MS	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	MS	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 Tropica LMG 22274	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Campylobacter Fetus Subsp. Venerealis CCUG 538 (ATCC 19438)	n/a	n/a
Bacteria	Cellulomonas Uda	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	Cupriavidus Necator LMG 1199	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	Escherichia Coli OP50	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	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	Limnobacter Thiooxidans LMG 19593	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	Pandoraea Norimbergensis LMG 18379	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pediococcus Damnosus DSM 20331	n/a	n/a
Bacteria	Pseudomonas Putida ISOf	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Entomophilia A1MO2	Angle	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	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica IC14	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Wolinella Curva CCUG 13146 (ATCC 35224)	n/a	n/a
Bacteria	Wolinella Recta FDC 371 (ATCC 33238)	n/a	n/a
Bacteria	Wolinella Succinogenes CCUG 12550 (ATCC 29543)	n/a	n/a
Bacteria	Bacillus Strain D13	LB	SPME-GC-MS	yes
Fungi	Ganoderma Lucidum	na	GC/MS	No

Hexan-1-ol

Mass-Spectra

Compound Details

Synonymous names

Pentylcarbinol

Amylcarbinol

Caproalcohol

Hydroxyhexane

Hexalcohol

Hexanols

ZSIAUFGUXNUGDI-UHFFFAOYSA-N

Caproic alcohol

Caproyl alcohol

HEXANOL

Hexyl alcohol

HEXANOL-CMPD

Nat.Hexanol

NATURAL HEXYL ALCOHOL

1-Hydroxyhexane

1-hydroxyhexyl

BDBM9

n-Hexanol

N-hexenol

AC1Q2WFM

AC1Q2WFN

HE2

hexanol;

C6 alcohol

n-Hexyl alcohol

1-Hexanol

6CP2QER8GS

HEXYL ALCOHOL, ACTIVE

1-Hexyl alcohol

AC1L1Q9T

EPAL 6

Exxal 6

C6H14O

SCHEMBL1877

UNII-6CP2QER8GS

1-Hexanol, analytical standard

Alcohol C-6

Alcohol(C6)

Butanol, ethyl-

KSC178E1L

ACMC-1C26M

CHEMBL14085

Hexan-1-ol

Hexanol (VAN)

Hexyl alcohol (natural)

NSC9254

UN2282

CTK0H8215

Fatty alcohol(C6)

HMDB12971

HSDB 565

n-C6H13OH

WLN: Q6

BIDD:ER0298

NE10250

RL00460

HMS3039L08

n-Hexan-1-ol

DTXSID8021931

FEMA Number 2567

Hexanol-(1)

Jsp000849

LP003954

LP076753

LS-2366

NSC 9254

NSC-9254

OR249512

SBB059899

STL282713

CHEBI:87393

DSSTox_CID_1931

ZINC1699882

AN-43058

ANW-16262

Caswell No. 482E

CJ-06648

CJ-28634

DSSTox_GSID_21931

EBD2203383

SC-22734

TRA0032352

1-Hexanol, 98%

ACN-S002388

DSSTox_RID_76410

LMFA05000117

MFCD00002982

ZINC01699882

AI3-08157

RTR-002242

ST51046167

TR-002242

AKOS009031422

Alcohol C-6, Natural, Natural Hexanol

EPA Pesticide Chemical Code 079047

Exxal 6 (Salt/Mix)

J-002549

S14-1473

1-Hexanol, anhydrous, >=99%

BRN 0969167

FEMA No. 2567

FT-0607887

MLS001055374

SMR000677945

Z955123546

EN300-19338

Tox21_201335

Tox21_302953

1-Hexanol, reagent grade, 98%

111-27-3

3B1-002865

F0001-0237

Hexyl alcohol, >=98%, FCC, FG

MCULE-4299150163

NCGC00090949-01

NCGC00090949-02

NCGC00256385-01

NCGC00258887-01

CAS-111-27-3

EINECS 203-852-3

EINECS 247-346-0

25917-35-5

UN 2282 (Salt/Mix)

220713-27-9

1-Hexanol, 99% 500ml

Hexyl alcohol, natural, >=98%, FCC, FG

MolPort-001-779-716

1-Hexanol, SAJ special grade, >=99.0%

Hexanols [UN2282] [Flammable liquid]

1-Hexanol, Vetec(TM) reagent grade, 98%

81323-EP2269986A1

81323-EP2272817A1

81323-EP2301919A1

81323-EP2305687A1

81323-EP2371805A1

81323-EP2380568A1

89674-EP2272842A1

89674-EP2292613A1

89674-EP2305033A1

23275-26-5 (aluminum salt)

1-Hexanol, purum, >=98.0% (GC)

4-01-00-01694 (Beilstein Handbook Reference)

1-Hexanol, ReagentPlus(R), >=99.5% (GC)

InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H

IUPAC name

hexan-1-ol

SMILES

CCCCCCO

Inchi

InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

Formula

CH₃(CH₂)₄CH₂OH

PubChem ID

8103

Molweight

102.177

LogP

1.69

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols

mVOC Specific Details

Volatilization

The Henry's Law constant for 1-hexanol is 1.71X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 1-hexanol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2 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 20 days(SRC). 1-Hexanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Hexanol is expected to volatilize slowly from dry soil surfaces(SRC) based upon a vapor pressure of 0.928 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. NY: Hemisphere Pub Corp (1989)

Soil Adsorption

A Koc of 10.2 was determined for 1-hexanol on a Hagerstown silt loam soil(1). According to a suggested classification scheme(2), this Koc value suggests that 1-hexanol is expected to have very high mobility in soil.
Literature: (1) Gerstl Z, Helling CS; J Environ Sci Health 22: 55-69 (1987) (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.928 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 68599

MS-MS Spectrum 126669

MS-MS Spectrum 68598

MS-MS Spectrum 68600

MS-MS Spectrum 126671

MS-MS Spectrum 126670

1D-NMR-Links

1D NMR Spectrum 2149 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 2835 - Varian 25.16 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Cereus B-569	n/a		Blom et al., 2011
Bacteria	Burkholderia Anthina LMG 20980	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 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 Kururiensis LMG 19447	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 22485	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 Terricola LMG 20594	n/a		Blom et al., 2011
Bacteria	Burkholderia Thailandensis LMG 20219	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	Cellulomonas Uda	n/a		Blom et al., 2011
Bacteria	Chromobacterium Violaceum CV0	n/a		Blom et al., 2011
Bacteria	Escherichia Coli OP50	n/a		Blom et al., 2011
Bacteria	Leuconostoc Mesenteroides Subsp. Cremoris CIRM1303	na	goat cheese	PogaÄiÄ‡ et al., 2016
Bacteria	Pseudomonas Chlororaphis	n/a		Blom et al., 2011
Bacteria	Pseudomonas Simiae AU	na	rhizosphere of a soybean field in the province of Rajasthan, India	Vaishnav et al., 2016
Bacteria	Serratia Entomophilia A1MO2	n/a		Blom et al., 2011
Bacteria	Serratia Marcescens MG1	n/a		Blom et al., 2011
Bacteria	Serratia Proteamaculans B5a	n/a		Blom et al., 2011
Fungi	Ascocoryne Sp			Griffin et al. 2013
Fungi	Aspergillus Flavus	semichemical of the navel orangeworm moth	ARS culture collection (NRRL)	Beck et al. 2012
Fungi	Aspergillus Niger	semichemical of the navel orangeworm moth	ARS culture collection (NRRL)	Beck et al. 2012
Fungi	Aspergillus Parasiticus	semichemical of the navel orangeworm moth	ARS culture collection (NRRL)	Beck et al. 2012
Fungi	Chaetomium Globosum			Schleibinger et al.,2005
Fungi	Fusarium Culmorum			Savelâ€™eva et al 2017
Fungi	Muscodor Albus CZ-620	n/a		Corcuff et al., 2011
Fungi	Penicillium Glabrum	semichemical of the navel orangeworm moth	ARS culture collection (NRRL)	Beck et al. 2012
Fungi	Trichodema Pseudokoningii	n/a		Wheatley et al., 1997
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	n/a		Splivallo et al., 2007
Fungi	Tuber Indicum	n/a		Splivallo et al., 2007
Fungi	Tuber Melanosporum	n/a		Splivallo et al., 2007
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2
Fungi	Armillaria Mellea	n/a		Mueller et al., 2013
Fungi	Aspergillus Flavus NRRL 18543	n/a		Beck et al., 2012
Fungi	Aspergillus Flavus NRRL 25347	n/a		Beck et al., 2012
Fungi	Aspergillus Niger NRRL 326	n/a		Beck et al., 2012
Fungi	Aspergillus Parasiticus NRRL 5862	n/a		Beck et al., 2012
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	Penicillium Glabrum NRRL 766	n/a		Beck et al., 2012
Fungi	Pholiota Squarrosa	n/a		Mueller et al., 2013
Fungi	Pleurotus Cystidiosus	na	na	Usami et al., 2014
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
Fungi	Rhizopus Stolonifer NRRL 54667	n/a		Beck et al., 2012
Fungi	Stropharia Rugosoannulata	n/a		Mueller et al., 2013
Fungi	Trichoderma Viride	n/a		Mueller et al., 2013
Fungi	Verticillium Longisporum	n/a		Mueller et al., 2013

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Cereus B-569	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Anthina LMG 20980	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 Caledonica LMG 19076	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	Burkholderia Caribensis LMG 18531	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	Burkholderia Caryophylli LMG 2155	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 Cepacia LMG 1222	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 Cepacia LMG 1222 358	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)	Yes
Bacteria	Burkholderia Fungorum LMG 16225	Angle	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	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	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	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	Angle	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	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 Lata LMG 22485	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 Phenazinium LMG 2247	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 Phenoliruptrix LMG 22037	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 Phytofirmans LMG 22487	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	Angle	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	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 Terricola LMG 20594	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 Thailandensis LMG 20219	Angle	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	MS	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	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Cellulomonas Uda	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	Chromobacterium Violaceum CV0	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
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	Leuconostoc Mesenteroides Subsp. Cremoris CIRM1303	curd-based broth medium	GC/MS	Yes
Bacteria	Pseudomonas Chlororaphis	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Simiae AU	Nutrient broth; King's B agar; MS medium	GC/MS	No
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	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 Proteamaculans B5a	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi	Ascocoryne Sp			no
Fungi	Aspergillus Flavus	PDA	GC/MS	yes
Fungi	Aspergillus Niger	PDA	GC/MS	yes
Fungi	Aspergillus Parasiticus	PDA	GC/MS	yes
Fungi	Chaetomium Globosum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Fusarium Culmorum			no
Fungi	Muscodor Albus CZ-620	n/a	Headspace sampler/GC-MS
Fungi	Penicillium Glabrum	PDA	GC/MS	yes
Fungi	Trichodema Pseudokoningii	Low medium	GC/MS
Fungi	Tuber Aestivum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Fungi	Tuber Borchii	n/a	n/a
Fungi	Tuber Indicum	n/a	n/a
Fungi	Tuber Melanosporum	n/a	n/a
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a
Fungi	Armillaria Mellea	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Aspergillus Flavus NRRL 18543	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Flavus NRRL 25347	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Niger NRRL 326	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Parasiticus NRRL 5862	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
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	Penicillium Glabrum NRRL 766	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Pholiota Squarrosa	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	No
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Fungi	Rhizopus Stolonifer NRRL 54667	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Stropharia Rugosoannulata	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Trichoderma Viride	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Verticillium Longisporum	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS

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

Tetradecanoic Acid

Mass-Spectra

Compound Details

Synonymous names

Myristinsaeure

Tetradecanoate

tridecanecarboxylic acid

acide tetradecanoique

myristoate

n-Tetradecanoicacid

1-Tridecanecarboxylate

Crodacid

Myristate

Tetradecanoic acid

TUNFSRHWOTWDNC-UHFFFAOYSA-N

n-Tetradecanoate

tetradecoic acid

1-tetradecanecarboxylic acid

MYRISTIC ACID

myristoic acid

1-Tridecanecarboxylic acid

n-Tetradecanoic acid

Myristic Acid Flake

Myristic acid pure

n-Tetradecoic acid

3usx

Myristic acid, analytical standard

ACMC-1AKMJ

n-Myristic acid

3v2n

3w9k

Myristic acid, natural

AC1L1WF8

AC1Q2W1A

Myristic acid, pure

Tetradecanoic (Myristic) acid

SCHEMBL6374

AC1Q2W11

GTPL2806

KSC271K5J

s161

C14 fatty acid

Myristic acid (natural)

Myristic acid, puriss.

n-tetradecan-1-oate

NSC5028

0I3V7S25AW

CTK1H1554

Emery 655

HMDB00806

Hystrene 9014

Hystrene 9514

Kortacid 1499

M0476

Myristic Acid 655

Myristic acid, pharmaceutical secondary standard; traceable to USP

Philacid 1400

CHEMBL111077

DB08231

Edenor C 14

LS-210

Myristic acid [NF]

n-Tetradecan-1-oic acid

NE10225

Neo-fat 14

Prifac 2942

Prifrac 2942

Tetradecanoic acid (9CI)

bmse000737

C06424

C14:0

CCRIS 4724

HMS3039E15

HMS3648O20

HSDB 5686

Hydrofol acid 1495

Myristic acid, 95%

UNII-0I3V7S25AW

Univol U 316S

WLN: QV13

AK114664

BT000309

DTXSID6021666

LP003932

Myristic acid (8CI)

NSC 5028

NSC-5028

SBB060024

ST023797

CHEBI:28875

DSSTox_CID_1666

Myristic acid, United States Pharmacopeia (USP) Reference Standard

ZINC1530417

AB1002562

AN-21363

ANW-32091

DSSTox_GSID_21666

BDBM50147581

DSSTox_RID_76274

LMFA01010014

MFCD00002744

AI3-15381

KB-260944

RTR-019260

ST24025989

TR-019260

AKOS009156714

Epitope ID:176772

I04-0252

Myristic acid, Sigma Grade, >=99%

W-109088

BRN 0508624

FEMA No. 2764

FT-0602832

MLS002152942

SMR001224536

EN300-78099

Tox21_201852

Tox21_302781

544-63-8

C14:0 (Lipid numbers)

CH3-[CH2]12-COOH

F8889-5016

MCULE-9671122893

Myristic acid, >=95%, FCC, FG

NCGC00091068-01

NCGC00091068-02

NCGC00091068-03

NCGC00256547-01

NCGC00259401-01

CAS-544-63-8

EINECS 208-875-2

EINECS 250-924-5

45184-05-2

Myristic acid, Vetec(TM) reagent grade, 98%

Myristic acid, >=98.0% (GC)

MolPort-001-779-744

4-02-00-01126 (Beilstein Handbook Reference)

EDAE4876-C383-4AD4-A419-10C0550931DB

IUPAC name

tetradecanoic acid

SMILES

CCCCCCCCCCCCCC(=O)O

Inchi

InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)

Formula

C₁₄H₂₈O₂

PubChem ID

11005

Molweight

228.376

LogP

5.37

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Acids carboxylic acids

mVOC Specific Details

Volatilization

A pKa of 4.90(1) indicates myristic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Myristic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.4X10-6 mm Hg(3).
Literature: (1) Barratt MD; Toxicol In Vitro 10:85-94 (1996) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Domination. Design Inst Phys Prop Data, Amer Inst Chem Eng. NY, NY: Hemisphere Pub. Corp 4 Vol (1989)

Soil Adsorption

The Koc of myristic acid is estimated as 50,000 fro the free acid(SRC), using a log Kow of 6.11(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated myristic acid is expected to be immobile in soil. The pKa of myristic acid is 4.90(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank, Sangster Res Lab, Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Barratt MD; Toxicol In Vitro 10:85-94 (1996) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)

Vapor Pressure

Pressure	Reference
1.40X10-6 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 22162

MS-MS Spectrum 201392

MS-MS Spectrum 22161

MS-MS Spectrum 4684 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative

MS-MS Spectrum 21182

MS-MS Spectrum 22735

MS-MS Spectrum 4683 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative

MS-MS Spectrum 20611

MS-MS Spectrum 4682 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative

MS-MS Spectrum 201390

MS-MS Spectrum 22734

MS-MS Spectrum 1150 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 22733

MS-MS Spectrum 201389

MS-MS Spectrum 20609

MS-MS Spectrum 21183

MS-MS Spectrum 4686 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative

MS-MS Spectrum 22160

MS-MS Spectrum 201388

MS-MS Spectrum 201391

MS-MS Spectrum 4685 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative

MS-MS Spectrum 21184

MS-MS Spectrum 201387

MS-MS Spectrum 1151 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 20610

1D-NMR-Links

1D NMR Spectrum 4939

1D NMR Spectrum 4938

1D NMR Spectrum 1549 - Varian 500 MHz 1H NMR

1D NMR Spectrum 3140 - Varian 25.16 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Strain D13	antibacterial	soil Malaysia and Tibet, China General Microbial culture center CGMCC	Xie et al. 2016
Bacteria	Pseudomonas Simiae AU	na	rhizosphere of a soybean field in the province of Rajasthan, India	Vaishnav et al., 2016
Fungi	Pleurotus Cystidiosus	na	na	Usami et al., 2014
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami 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	Bacteroides Fragilis ATCC 25285	n/a		Brondz and Olsen, 1991
Bacteria	Bacteroides Gracilis CCUG 13143 (ATCC 33236)	n/a		Brondz and Olsen, 1991
Bacteria	Bacteroides Ureolyticus CCUG 7319 (ATCC 33387)	n/a		Brondz and Olsen, 1991
Bacteria	Burkholderia Andropogonis LMG 2129	n/a		Blom et al., 2011
Bacteria	Burkholderia Graminis LMG 18924	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 22485	n/a		Blom et al., 2011
Bacteria	Burkholderia Pyrrocinia LMG 21822	n/a		Blom et al., 2011
Bacteria	Burkholderia Tropica LMG 22274	n/a		Blom et al., 2011
Bacteria	Campylobacter Fetus Subsp. Venerealis CCUG 538 (ATCC 19438)	n/a		Brondz and Olsen, 1991
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	Marine Streptomycete (isolate B6007)	n/a		Stritzke et al., 2004
Bacteria	Pediococcus Damnosus DSM 20331	n/a		Tracey and Britz, 1989
Bacteria	Porphyromonas Endodontalis HG 181 (H 11a-e)	n/a		Brondz and Olsen, 1991
Bacteria	Porphyromonas Endodontalis HG 182 (BN 11a-f)	n/a		Brondz and Olsen, 1991
Bacteria	Porphyromonas Endodontalis HG 370 (ATCC 35406)	n/a		Brondz and Olsen, 1991
Bacteria	Porphyromonas Endodontalis HG 412	n/a		Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ATCC 33574	n/a		Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES12-B	n/a		Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES17-1	n/a		Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES9-1	n/a		Brondz and Olsen, 1991
Bacteria	Prevotella Disiens DSM 20516	n/a		Brondz and Olsen, 1991
Bacteria	Prevotella Heparinolyticus ATCC 35895	n/a		Brondz and Olsen, 1991
Bacteria	Prevotella Oralis ES14B-3A	n/a		Brondz and Olsen, 1991
Bacteria	Prevotella Oralis ES15-2	n/a		Brondz and Olsen, 1991
Bacteria	Prevotella Oralis ES4-B	n/a		Brondz and Olsen, 1991
Bacteria	Prevotella Oris ATCC 33573	n/a		Brondz and Olsen, 1991
Bacteria	Prevotella Oris ES14B-3A	n/a		Brondz and Olsen, 1991
Bacteria	Prevotella Oris ES9-3	n/a		Brondz and Olsen, 1991
Bacteria	Prevotella Oris RPG	n/a		Brondz and Olsen, 1991
Bacteria	Prevotella Veroralis ATCC 33779	n/a		Brondz and Olsen, 1991
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	Wolinella Curva CCUG 13146 (ATCC 35224)	n/a		Brondz and Olsen, 1991
Bacteria	Wolinella Recta FDC 371 (ATCC 33238)	n/a		Brondz and Olsen, 1991
Bacteria	Wolinella Succinogenes CCUG 12550 (ATCC 29543)	n/a		Brondz and Olsen, 1991

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Strain D13	LB	SPME-GC-MS	yes
Bacteria	Pseudomonas Simiae AU	Nutrient broth; King's B agar	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	Ganoderma Lucidum	na	GC/MS	No
Fungi	Spongiporus Leucomallellus	na	GC/MS	No
Bacteria	Bacteroides Fragilis ATCC 25285	n/a	n/a
Bacteria	Bacteroides Gracilis CCUG 13143 (ATCC 33236)	n/a	n/a
Bacteria	Bacteroides Ureolyticus CCUG 7319 (ATCC 33387)	n/a	n/a
Bacteria	Burkholderia Andropogonis LMG 2129	MS	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	MS	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	MS	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	MS	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	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Campylobacter Fetus Subsp. Venerealis CCUG 538 (ATCC 19438)	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	Marine Streptomycete (isolate B6007)	n/a	n/a
Bacteria	Pediococcus Damnosus DSM 20331	n/a	n/a
Bacteria	Porphyromonas Endodontalis HG 181 (H 11a-e)	n/a	n/a
Bacteria	Porphyromonas Endodontalis HG 182 (BN 11a-f)	n/a	n/a
Bacteria	Porphyromonas Endodontalis HG 370 (ATCC 35406)	n/a	n/a
Bacteria	Porphyromonas Endodontalis HG 412	n/a	n/a
Bacteria	Prevotella Buccae ATCC 33574	n/a	n/a
Bacteria	Prevotella Buccae ES12-B	n/a	n/a
Bacteria	Prevotella Buccae ES17-1	n/a	n/a
Bacteria	Prevotella Buccae ES9-1	n/a	n/a
Bacteria	Prevotella Disiens DSM 20516	n/a	n/a
Bacteria	Prevotella Heparinolyticus ATCC 35895	n/a	n/a
Bacteria	Prevotella Oralis ES14B-3A	n/a	n/a
Bacteria	Prevotella Oralis ES15-2	n/a	n/a
Bacteria	Prevotella Oralis ES4-B	n/a	n/a
Bacteria	Prevotella Oris ATCC 33573	n/a	n/a
Bacteria	Prevotella Oris ES14B-3A	n/a	n/a
Bacteria	Prevotella Oris ES9-3	n/a	n/a
Bacteria	Prevotella Oris RPG	n/a	n/a
Bacteria	Prevotella Veroralis ATCC 33779	n/a	n/a
Bacteria	Pseudomonas Chlororaphis	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	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Putida ISOf	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Wolinella Curva CCUG 13146 (ATCC 35224)	n/a	n/a
Bacteria	Wolinella Recta FDC 371 (ATCC 33238)	n/a	n/a
Bacteria	Wolinella Succinogenes CCUG 12550 (ATCC 29543)	n/a	n/a

Heptan-1-ol

Mass-Spectra

Compound Details

Synonymous names

Hydroxyheptane

BBMCTIGTTCKYKF-UHFFFAOYSA-N

Gentanol

Heptanol

Enanthic alcohol

Enanthyl alcohol

Hydroxy heptane

Heptyl alcohol

Hexyl carbinol

1-Hydroxyheptane

l'Alcool n-heptylique primaire

n-Heptanol

AC1L1QBW

AC1Q7CPB

HE4

n-Heptyl alcohol

1-HEPTANOL

ACMC-1BWJZ

Alcohol C7

C7 alcohol

heptanol-1

Heptyl alcohol, primary

1-Hept

1-heptyl alcohol

Pri-n-heptyl alcohol

1-Heptanol, analytical standard

SCHEMBL2077

Alcohol C-7

Heptan-1-ol

Heptane-1-ol

Heptyl alcohol (natural)

KSC175K2D

n-Heptanol-1

7816AF

NSC3703

BDBM22605

CTK0H5521

Fatty alcohol(C7)

l'Alcool N-heptylique primaire [French]

n-C7H15OH

WLN: Q7

CHEMBL273459

HEPTYL ALCOHOL, N-

8JQ5607IO5

HSDB 1077

LTBB001122

n-Heptan-1-ol

DTXSID8021937

FEMA Number 2548

Jsp000878

LP003977

LS-2790

NSC 3703

NSC-3703

STL280281

A802399

CHEBI:88619

DSSTox_CID_1937

UNII-8JQ5607IO5

ZINC1666984

AN-43084

ANW-16310

DSSTox_GSID_21937

TRA0005177

1-Heptanol, 98%

DSSTox_RID_76413

Heptyl alcohol, natural, 98%

LMFA05000122

MFCD00002986

AI3-15363

N-Heptanol-1 [French]

RTR-002298

TR-002298

AKOS000120104

J-002619

S14-1469

BRN 1731686

FEMA No. 2548

FT-0607877

Tox21_201247

Tox21_303470

111-70-6

3B1-000443

F0001-0245

Z1259087039

Heptyl alcohol, >=97%, FCC, FG

MCULE-5882959353

NCGC00249005-01

NCGC00257506-01

NCGC00258799-01

CAS-111-70-6

EINECS 203-897-9

EINECS 258-615-7

53535-33-4

1-Heptanol, 99% 100ml

MolPort-001-779-717

1-Heptanol, >=99.5% (GC)

184020-EP2269986A1

184020-EP2272817A1

184020-EP2380568A1

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

4-01-00-01731 (Beilstein Handbook Reference)

InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H

IUPAC name

heptan-1-ol

SMILES

CCCCCCCO

Inchi

InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

Formula

C₇H₁₆O

PubChem ID

8129

Molweight

116.204

LogP

2.14

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols

mVOC Specific Details

Volatilization

The Henry's Law constant for 1-heptanol is 1.88X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 1-heptanol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2.2 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 20 days(SRC). 1-Heptanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Heptanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.216 mm Hg(3).
Literature: (1) Butler JAV; J Chem Soc pp. 280-5 (1935) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Yaws CL; Handbook of Vapor Pressures, Gulf Publ Co, Houston TX p.391 (1994)

Soil Adsorption

The Koc of 1-heptanol is estimated as 74(SRC), using a water solubility of 1,670 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 1-heptanol is expected to have high mobility in soil.
Literature: (1) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 438 (2003) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.2163 mm Hg at 25 deg C	Yaws CL; Handbook of Vapor Pressures, Gulf Publ Co, Houston TX p.391 (1994)

MS-Links

MS-MS Spectrum 45422

MS-MS Spectrum 129651

MS-MS Spectrum 129652

MS-MS Spectrum 45421

MS-MS Spectrum 45420

MS-MS Spectrum 129653

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
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 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 Kururiensis LMG 19447	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 22485	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 Tropica LMG 22274	n/a		Blom et al., 2011
Bacteria	Burkholderia Xenovorans LMG 21463	n/a		Blom et al., 2011
Bacteria	Chromobacterium Violaceum	n/a		Blom et al., 2011
Bacteria	Cupriavidus Necator LMG 1199	n/a		Blom et al., 2011
Bacteria	Escherichia Coli OP50	n/a		Blom et al., 2011
Bacteria	Limnobacter Thiooxidans LMG 19593	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 IC14	n/a		Blom et al., 2011
Bacteria	Serratia Proteamaculans B5a	n/a		Blom et al., 2011
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	n/a		Blom et al., 2011
Fungi	Ascocoryne Sp			Griffin et al. 2012
Fungi	Fusarium Culmorum			Savelâ€™eva et al 2016
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	n/a		Splivallo et al., 2007
Fungi	Tuber Indicum	n/a		Splivallo et al., 2007
Fungi	Tuber Melanosporum	n/a		Splivallo et al., 2007
Fungi	Aspergillus Flavus NRRL 18543	n/a		Beck et al., 2012
Fungi	Aspergillus Flavus NRRL 25347	n/a		Beck et al., 2012
Fungi	Aspergillus Niger NRRL 326	n/a		Beck et al., 2012
Fungi	Aspergillus Parasiticus NRRL 5862	n/a		Beck et al., 2012
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	Penicillium Glabrum NRRL 766	n/a		Beck et al., 2012
Fungi	Rhizopus Stolonifer NRRL 54667	n/a		Beck et al., 2012

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Cereus B-569	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	Burkholderia Andropogonis LMG 2129	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	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 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 and MS	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 and Angle	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 and Angle	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	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 Glathei LMG 14190	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	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, 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	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	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	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 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, 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 Phytofirmans LMG 22487	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 Pyrrocinia LMG 21822	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 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	Burkholderia Sordidicola LMG 22029	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	Burkholderia Terricola LMG 20594	MR-VP and LB	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, 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 Tropica LMG 22274	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 Xenovorans LMG 21463	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Chromobacterium Violaceum	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Cupriavidus Necator LMG 1199	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Escherichia Coli OP50	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	Limnobacter Thiooxidans LMG 19593	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	Pseudomonas Chlororaphis	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	Pseudomonas Fluorescens WCS 417r	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Putida ISOf	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	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Marcescens MG1	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	Serratia Plymuthica IC14	Angle	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	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi	Ascocoryne Sp			no
Fungi	Fusarium Culmorum			no
Fungi	Tuber Aestivum	n/a	n/a
Fungi	Tuber Borchii	n/a	n/a
Fungi	Tuber Indicum	n/a	n/a
Fungi	Tuber Melanosporum	n/a	n/a
Fungi	Aspergillus Flavus NRRL 18543	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Flavus NRRL 25347	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Niger NRRL 326	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Parasiticus NRRL 5862	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
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	Penicillium Glabrum NRRL 766	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Rhizopus Stolonifer NRRL 54667	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS

Tetradecan-2-ol

Mass-Spectra

Compound Details

Synonymous names

BRGJIIMZXMWMCC-UHFFFAOYSA-N

sec-Tetradecanol

sec-Tetradecyl alcohol

Tetradecanol-2

2-TETRADECANOL

2-Tetradecyl Alcohol

Tetradecan-2-ol

AC1L2H2U

CTK1B2548

CHEMBL449586

SCHEMBL258879

NSC87599

LP085146

2-Tetradecanol, 98%

CHEBI:84284

ACMC-209k82

CC-11956

ACM4706814

NSC-87599

NSC 87599

ANW-30480

MFCD00004552

C-33895

KB-176094

AI3-35271

TC-119225

AKOS009157168

I14-99071

4706-81-4

EINECS 225-192-5

32057-04-8

IUPAC name

tetradecan-2-ol

SMILES

CCCCCCCCCCCCC(C)O

Inchi

InChI=1S/C14H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h14-15H,3-13H2,1-2H3

Formula

C₁₄H₃₀O

PubChem ID

20831

Molweight

214.393

LogP

5.22

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols

mVOC Specific Details

Solubility

5.70e-04 g/l
Literature: ALOGPS

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Bacillus Cereus B-569	n/a	Blom et al., 2011
Bacteria	Burkholderia Tropica LMG 22274	n/a	Blom et al., 2011
Bacteria	Pseudomonas Aeruginosa PUPa3	n/a	Blom et al., 2011
Bacteria	Pseudomonas Chlororaphis	n/a	Blom et al., 2011
Bacteria	Pseudomonas Putida ISOf	n/a	Blom et al., 2011
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	n/a	Weise et al., 2012

Method

Kingdom	Species	Growth Medium	Applied Method
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 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	Pseudomonas Aeruginosa PUPa3	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Chlororaphis	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Putida ISOf	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	NBII	Closed airflow-system/GC-MS and PTR-MS

1-butoxypropan-2-ol

Mass-Spectra

Compound Details

Synonymous names

propyleneglycolbutoxyether

RWNUSVWFHDHRCJ-UHFFFAOYSA-N

RWNUSVWFHDHRCJ-UHFFFAOYSA-

n-Butoxypropanol

Propasol solvent B

PROPYLENE GLYCOL BUTYL ETHER

Glycol Ether PNB

AC1L2HUQ

Propylene Glycol Normal Butyl Ether

Propylene glycol n-butyl ether

Glycol Ether PNB Reagent Grade

AC1Q2XK5

Propylene Glycol 1-Monobutyl Ether

2-Hydroxy-3-butoxypropane

ACMC-209ksx

SCHEMBL15902

NSC2211

n-Butoxy-2-propanol

B0864

CTK1A3910

RL02034

1-Butoxy-2-propanol

1-Butoxypropan-2-ol

WLN: QY1&1O4

OR034305

NSC-2211

NSC 2211

DTXSID8027589

CHEMBL1903014

DSSTox_CID_7589

KB-11829

AN-19968

ANW-31231

DSSTox_GSID_27589

MFCD00021904

DSSTox_RID_78517

RT-001834

LS-121796

AI3-18549

1,2-Propylene glycol 1-monobutyl ether

AKOS009158796

BRN 1733910

2-PROPANOL, 1-BUTOXY-

I14-49311

Tox21_200680

NCGC00258234-01

NCGC00163821-03

NCGC00163821-02

NCGC00163821-01

MCULE-6350800869

5131-66-8

EINECS 225-878-4

CAS-5131-66-8

MolPort-003-909-160

74456-EP2308857A1

74456-EP2272849A1

InChI=1/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3

IUPAC name

1-butoxypropan-2-ol

SMILES

CCCCOCC(C)O

Inchi

InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3

Formula

CH₃CH(OH)CH₂O(CH₂)₃CH₃

PubChem ID

21210

Molweight

132.203

LogP

1.17

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols ethers

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Burkholderia Anthina LMG 20980	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 Lata LMG 6993	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 Terricola LMG 20594	n/a	Blom et al., 2011
Bacteria	Burkholderia Tropica LMG 22274	n/a	Blom et al., 2011
Bacteria	Chromobacterium Violaceum CV0	n/a	Blom et al., 2011
Bacteria	Pandoraea Norimbergensis LMG 18379	n/a	Blom et al., 2011
Bacteria	Pseudomonas Putida ISOf	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

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Burkholderia Anthina LMG 20980	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	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 Lata LMG 6993	LB	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	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	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, 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	Burkholderia Terricola LMG 20594	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	MR-VP	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, 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	Pandoraea Norimbergensis LMG 18379	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 ISOf	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Marcescens MG1	LB	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	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 B5a	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)

Results for: Species: Burkholderia tropica LMG 22274 Signature

3-hydroxybutan-2-one

Compound Details

mVOC Specific Details

Phenol

Compound Details

mVOC Specific Details

3-methylbutan-1-ol

Compound Details

mVOC Specific Details

Dodecanoic Acid

Compound Details

mVOC Specific Details

Hexan-1-ol

Compound Details

mVOC Specific Details

Undecan-2-one

Compound Details

mVOC Specific Details

Tetradecanoic Acid

Compound Details

mVOC Specific Details

Heptan-1-ol

Compound Details

mVOC Specific Details

Tetradecan-2-ol

Compound Details

mVOC Specific Details

1-butoxypropan-2-ol

Compound Details

mVOC Specific Details

Results for:
Species: Burkholderia tropica LMG 22274

Signature