Results for:
Species: Ascocoryne sp

Signature

Butan-1-ol

Mass-Spectra

Compound Details

Synonymous names

Methylolpropane

Propylcarbinol

Propylmethanol

Butyralcohol

Hydroxybutane

Butalcohol

Tin tetrabutanolate

butaneol

Butanolen

Butanolo

Hemostyp

LRHPLDYGYMQRHN-UHFFFAOYSA-N

n-Butanolbutanolen

Alcool butylique

butanol

Butyl hydroxide

Butylic alcohol

Butylowy alkohol

Butyric alcohol

butyrol

Butyryl alcohol

Propyl carbinol

BuOH

Butyl alcohol

Butyl hydrate

n-butylalcohol

n-Butylalkohol

1-butylalcohol

1-hydroxybutane

4-hydroxybutyl

n-butanol

Normal primary butyl alcohol

1BO

n-BuOH

n-butyl alcohol

1 Butanol

1-butanol

butanol-1

Butyl Alcohol Reagent Grade ACS

Butyric or normal primary butyl alcohol

1-Butyl alcohol

AC1L18UJ

AC1Q2X7I

Butanolen [Dutch]

Butanolo [Italian]

BUTYL ALCOHOL, ACS

1-Butanol, analytical standard

1-Butanol, anhydrous

Alcool butylique [French]

Butanol [French]

Butylowy alkohol [Polish]

HSDB 48

n-C4H9OH

UNII-WB09NY83YA component LRHPLDYGYMQRHN-UHFFFAOYSA-N

1 -butanol

1- butanol

1-Butanol, Ultrapure, Spectrophotometric Grade

ACMC-209oic

Butan-1-ol

Butyl Alcohol (Fragrance Grade)

Butyl Alcohol (Industrial Grade)

Butyl alcohol (natural)

CHEMBL14245

8PJ61P6TS3

B0228

B0704

B0944

BDBM36173

CTK1C6146

HMDB04327

V0248

WLN: Q4

BIDD:ER0611

Butyl alcohol (NF)

CCS 203

DB02145

NSC62782

RP18337

1-Butanol, HPLC Grade

bmse000447

C06142

CCRIS 4321

D03200

LTBB002056

n-Butan-1-ol

RCRA waste number U031

UNII-8PJ61P6TS3

1-Butanol, for HPLC

1-Butanol, pharmaceutical secondary standard; traceability to USP

Butanol, 1-

DTXSID1021740

FEMA Number 2178

LP046272

LP106976

LS-1603

OR033990

OR236784

OR242424

OR261575

OR332997

STL264186

1-Butanol, for HPLC Solvent

BUTYL, 1-HYDROXY-

CHEBI:28885

DSSTox_CID_1740

ZINC1530354

AN-41948

ANW-36034

BP-30034

CJ-05197

CJ-23962

DSSTox_GSID_21740

KB-11821

Nat. Butanol (Butyl alcohol)

NSC 62782

NSC-62782

SC-25168

TRA0041832

1-Butanol, 99%

DSSTox_RID_76300

LMFA05000109

MFCD00002964

ZINC01530354

AI3-00405

RTR-023486

AKOS000249218

I14-2606

RCRA waste no. U031

ZINC100492542

ZINC103672412

1-Butanol, United States Pharmacopeia (USP) Reference Standard

FEMA No. 2178

FT-0607555

71-36-3

Z966690700

Tox21_111046

Tox21_200741

1-Butanol, 99.9%

1-Butanol, for molecular biology, >=99%

1-Butanol, LR, >=99%

3B1-003595

3B1-004538

3B1-006953

F0001-1830

NA 1120 (Related)

1-Butanol, spectrophotometric grade, 99.5%

Butyl alcohol, >=99.9%, FCC

CAS-71-36-3

5593-70-4

MCULE-1571156443

NCGC00090961-01

NCGC00090961-02

NCGC00090961-03

NCGC00258295-01

EINECS 200-751-6

EINECS 238-128-6

1-Butanol, anhydrous, 99.8%

35296-72-1

42031-19-6

409-EP2269993A1

409-EP2269994A1

409-EP2269995A1

409-EP2270000A1

409-EP2270012A1

409-EP2270013A1

409-EP2272516A2

409-EP2272832A1

409-EP2272846A1

409-EP2272849A1

409-EP2274983A1

409-EP2275409A1

409-EP2275413A1

409-EP2275422A1

409-EP2277858A1

409-EP2277866A1

409-EP2277868A1

409-EP2277869A1

409-EP2277870A1

409-EP2277875A2

409-EP2277880A1

409-EP2280005A1

409-EP2281812A1

409-EP2281818A1

409-EP2287154A1

409-EP2287156A1

409-EP2289871A1

409-EP2289880A1

409-EP2289884A1

409-EP2289897A1

409-EP2289965A1

409-EP2292592A1

409-EP2292608A1

409-EP2292610A1

409-EP2292624A1

409-EP2295412A1

409-EP2295413A1

409-EP2295418A1

409-EP2295424A1

409-EP2298076A1

409-EP2298077A1

409-EP2298313A1

409-EP2298738A1

409-EP2298746A1

409-EP2298747A1

409-EP2298760A1

409-EP2298769A1

409-EP2298777A2

409-EP2298828A1

409-EP2301353A1

409-EP2301627A1

409-EP2301928A1

409-EP2305031A1

409-EP2305034A1

409-EP2305035A1

409-EP2305219A1

409-EP2305625A1

409-EP2305642A2

409-EP2305655A2

409-EP2305667A2

409-EP2305680A2

409-EP2305681A1

409-EP2305685A1

409-EP2305686A1

409-EP2308510A1

409-EP2308839A1

409-EP2308849A1

409-EP2308850A1

409-EP2308857A1

409-EP2308858A1

409-EP2308866A1

409-EP2308867A2

409-EP2308869A1

409-EP2308878A2

409-EP2311801A1

409-EP2311802A1

409-EP2311803A1

409-EP2311807A1

409-EP2311815A1

409-EP2311816A1

409-EP2311817A1

409-EP2311824A1

409-EP2311838A1

409-EP2314558A1

409-EP2314576A1

409-EP2314591A1

409-EP2371797A1

409-EP2371798A1

409-EP2371811A2

409-EP2371814A1

409-EP2371823A1

409-EP2374538A1

409-EP2374791A1

409-EP2375479A1

409-EP2377510A1

1-Butanol, ACS reagent, >=99.4%

1-Butanol, AR, >=99.5%

107569-51-7

220713-25-7

1-Butanol, UV HPLC spectroscopic, 99.5%

7730-EP2269990A1

7730-EP2270008A1

7730-EP2272517A1

7730-EP2272813A2

7730-EP2275423A1

7730-EP2277866A1

7730-EP2277876A1

7730-EP2280014A2

7730-EP2281822A1

7730-EP2284159A1

7730-EP2284160A1

7730-EP2284165A1

7730-EP2284169A1

7730-EP2284172A1

7730-EP2284174A1

7730-EP2286811A1

7730-EP2287161A1

7730-EP2287162A1

7730-EP2287168A2

7730-EP2289509A2

7730-EP2289892A1

7730-EP2292613A1

7730-EP2292614A1

7730-EP2292616A1

7730-EP2292617A1

7730-EP2295413A1

7730-EP2295424A1

7730-EP2295426A1

7730-EP2295427A1

7730-EP2295428A2

7730-EP2295435A1

7730-EP2298731A1

7730-EP2298732A1

7730-EP2298769A1

7730-EP2298773A1

7730-EP2301913A1

7730-EP2301914A1

7730-EP2301928A1

7730-EP2301936A1

7730-EP2305033A1

7730-EP2305825A1

7730-EP2308510A1

7730-EP2308832A1

7730-EP2308857A1

7730-EP2308861A1

7730-EP2311796A1

7730-EP2311797A1

7730-EP2311798A1

7730-EP2311799A1

7730-EP2311801A1

7730-EP2311802A1

7730-EP2311803A1

7730-EP2311818A1

7730-EP2311821A1

7730-EP2311830A1

7730-EP2314577A1

7730-EP2314585A1

7730-EP2316826A1

7730-EP2371797A1

7730-EP2371798A1

7730-EP2371805A1

7730-EP2371814A1

7730-EP2374783A1

7730-EP2377841A1

7730-EP2380873A1

MolPort-000-872-034

1-Butanol, for HPLC, >=99.7%

1-Butanol, JIS special grade, >=99.0%

Butyl alcohol, >=99.9%, FCC, FG

1-Butanol, for HPLC, 99.8%

1-Butanol, SAJ first grade, >=99.0%

55814-EP2269986A1

55814-EP2269992A1

55814-EP2269995A1

55814-EP2270008A1

55814-EP2272517A1

55814-EP2272817A1

55814-EP2275411A2

55814-EP2275414A1

55814-EP2277880A1

55814-EP2280001A1

55814-EP2280002A1

55814-EP2281563A1

55814-EP2281821A1

55814-EP2287152A2

55814-EP2292610A1

55814-EP2292617A1

55814-EP2295411A1

55814-EP2295414A1

55814-EP2295438A1

55814-EP2298753A1

55814-EP2298763A1

55814-EP2298768A1

55814-EP2301919A1

55814-EP2301923A1

55814-EP2305625A1

55814-EP2305642A2

55814-EP2305667A2

55814-EP2305676A1

55814-EP2305687A1

55814-EP2308838A1

55814-EP2308864A1

55814-EP2308866A1

55814-EP2371811A2

55814-EP2374780A1

55814-EP2374781A1

55814-EP2380568A1

68993-EP2277848A1

68993-EP2295412A1

68993-EP2295413A1

68993-EP2308861A1

68993-EP2371797A1

68993-EP2371798A1

71511-EP2277876A1

71511-EP2287165A2

71511-EP2287166A2

71511-EP2292614A1

71511-EP2292620A2

71511-EP2308833A2

1-Butanol, ACS, 99.4+%

127573-EP2269996A1

127573-EP2270113A1

127573-EP2272935A1

127573-EP2274983A1

127573-EP2275411A2

127573-EP2295402A2

137926-EP2269986A1

137926-EP2287152A2

137926-EP2292088A1

Butyl alcohol, natural, >=99.5%, FCC, FG

1-Butanol, for HPLC, >=99.8% (GC)

1-Butanol, HPLC, 99.0% min. 1L

1-Butanol, p.a., ACS reagent, 99.4%

BDBC6468-886D-4F6C-8746-734F2B63E6CE

1-Butanol, puriss. p.a., ACS reagent, >=99.5% (GC)

InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H

1-Butanol, ACS reagent, reag. ISO, reag. Ph. Eur., 99.5%

1-Butanol, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.5% (GC)

Microorganism:

Yes

IUPAC name

butan-1-ol

SMILES

CCCCO

Inchi

InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3

Formula

CH₃CH₂CH₂CH₂OH

PubChem ID

263

Molweight

74.123

LogP

0.81

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols

mVOC Specific Details

Volatilization

The Henry's Law constant for n-butyl alcohol is 8.81X10-6 atm-cu m/mole at 25 deg C(1). This Henry's Law constant indicates that n-butanol 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 3.7 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 29 days(SRC). n-Butyl alcohol's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). n-Butyl alcohol is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 7 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-89 (1969) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1989)

Soil Adsorption

The measured Koc of n-butyl alcohol is reported as 3.2(1). According to a classification scheme(2), this Koc value suggests that n-butyl alcohol is expected to have very high mobility in soil(SRC).
Literature: (1) Schuurmann G et al; Environ Sci Technol 40: 7005-7001 (2006). Supporting information available, as of June 9, 2014: http://pubs.acs.org/doi/suppl/10.1021/es060152f/suppl_file/es060152fsi20060905_091308.pdf (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
7.0 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 20950

MS-MS Spectrum 22288

MS-MS Spectrum 6428 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 22499

MS-MS Spectrum 20736

MS-MS Spectrum 6427 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 6426 - EI-B (HITACHI RMU-6M) Positive

1D-NMR-Links

1D NMR Spectrum 1997 - Bruker 600 MHz 1H NMR

1D NMR Spectrum 5023

1D NMR Spectrum 5024

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Amyloliquefaciens IN937a	n/a		Lee et al., 2012
Bacteria	Bacillus Pumilus 43P2BR		Lobaria pulmonaria lichen thalli, Austria	Cernava et al. 2015
Bacteria	Bacillus Subtilis GB03	n/a		Lee et al., 2012
Bacteria	Escherichia Coli	n/a		Bunge et al., 2008
Bacteria	Klebsiella Pneumoniae ATCC 13883			Rees et al. 2017
Bacteria	Leuconostoc Citreum CIRM1455	na	goat cheese whey	PogaÄiÄ‡ et al., 2016
Bacteria	Paenibacillus Polymyxa E681	n/a		Lee et al., 2012
Bacteria	Paenibacillus Polymyxa Sb3-1		collection TU Graz	Rybakova et al. 2017
Bacteria	Ralstonia Solanacearum	na	na	Spraker et al., 2014
Bacteria	Salmonella Enterica	n/a		Bunge et al., 2008
Bacteria	Shigella Flexneri	n/a		Bunge et al., 2008
Bacteria	Staphylococcus Epidermidis		DSMZ	Verhulst et al. 2010
Bacteria	Streptomyces Albidoflavus AMI 246	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Albus IFO 13014	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 Coelicolor ATCC 21666	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Coelicolor DSM 40233	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 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 Spp. AMI 243	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a		Schoeller et al., 2002
Fungi	Ascocoryne Sp			Griffin et al. 2011
Fungi	Aspergillus Flavus	na	na	Spraker et al., 2014
Fungi	Candida Tropicalis	n/a		Bunge et al., 2008
Fungi	Fusarium Culmorum			Savelâ€™eva et al 2015
Fungi	Polysporus Sulfureus			Holighaus et al. 2014
Fungi	Saccharomyces Cerevisiae		grape vine	Becher et al. 2012
Fungi	Trichodema Pseudokoningii	n/a		Wheatley et al., 1997
Fungi	Trichodema Viride	n/a		Wheatley et al., 1997
Fungi	Trichoderma Viride			Hung et al., 2013
Fungi	Tuber Simonea	None	None	March et al., 2006
Fungi	Tuber Aestivum	n/a	Ayme Truffe of Grignan, 26230 France	March et al., 2006
Fungi	Tuber Brumale	n/a	Ayme Truffe of Grignan, 26230 France	March et al., 2006
Fungi	Tuber Melanosporum	n/a	Ayme Truffe of Grignan, 26230 France	March et al., 2006
Fungi	Tuber Mesentericum	n/a	Ayme Truffe of Grignan, 26230 France	March et al., 2006
Fungi	Tuber Miesentericum	None	None	March et al., 2006
Fungi	Tuber Rufum	n/a	Ayme Truffe of Grignan, 26230 France	March et al., 2006
Fungi	Tuber Simonea	n/a	Ayme Truffe of Grignan, 26230 France	March et al., 2006
Fungi	Verticillium Longisporum		collection TU Graz	Rybakova et al. 2017
Fungi	Trichoderma Pseudokoningii (T64)	n/a	not shown	Wheatley et al., 1997
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
Bacteria	Pseudomonas Chlororaphis 449	na	Rhizosphere of maize, Kiev region, Ukraine	Popova et al., 2014

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Amyloliquefaciens IN937a	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Bacillus Pumilus 43P2BR	R2A	GC/MS SPME
Bacteria	Bacillus Subtilis GB03	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Escherichia Coli	n/a	n/a
Bacteria	Klebsiella Pneumoniae ATCC 13883	LB	SPME / GCxGC-TOFMS	no
Bacteria	Leuconostoc Citreum CIRM1455	curd-based broth medium	GC/MS	Yes
Bacteria	Paenibacillus Polymyxa E681	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Paenibacillus Polymyxa Sb3-1		GC-MS / SPME	no
Bacteria	Ralstonia Solanacearum	Casamino Acid Peptone Glucose agar	SPME-GC/MS	No
Bacteria	Salmonella Enterica	n/a	n/a
Bacteria	Shigella Flexneri	n/a	n/a
Bacteria	Staphylococcus Epidermidis	CLSA, charcoal, GC-MS		no
Bacteria	Streptomyces Albidoflavus AMI 246	n/a	n/a
Bacteria	Streptomyces Albus IFO 13014	n/a	n/a
Bacteria	Streptomyces Antibioticus ETH 22014	n/a	n/a
Bacteria	Streptomyces Aureofaciens ETH 13387	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 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 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 Spp. AMI 243	n/a	n/a
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a	n/a
Fungi	Ascocoryne Sp			no
Fungi	Aspergillus Flavus	glucose minimal medium	SPME-GC/MS	No
Fungi	Candida Tropicalis	n/a	n/a
Fungi	Fusarium Culmorum			no
Fungi	Polysporus Sulfureus			no
Fungi	Saccharomyces Cerevisiae	synthetic minimal medium	GC-MS, EI	yes
Fungi	Trichodema Pseudokoningii	Low medium	GC/MS
Fungi	Trichodema Viride	Low medium	GC/MS
Fungi	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	Yes
Fungi	Tuber Simonea	None	Pressure balanced head-space sampling and GC/TOF-MS	No
Fungi	Tuber Aestivum	n/a	Pressure balanced head-space sampling and GC/TOF-MS
Fungi	Tuber Brumale	n/a	Pressure balanced head-space sampling and GC/TOF-MS
Fungi	Tuber Melanosporum	n/a	Pressure balanced head-space sampling and GC/TOF-MS
Fungi	Tuber Mesentericum	n/a	Pressure balanced head-space sampling and GC/TOF-MS
Fungi	Tuber Miesentericum	None	Pressure balanced head-space sampling and GC/TOF-MS	No
Fungi	Tuber Rufum	n/a	Pressure balanced head-space sampling and GC/TOF-MS
Fungi	Tuber Simonea	n/a	Pressure balanced head-space sampling and GC/TOF-MS
Fungi	Verticillium Longisporum	potato dextrose agar (PDA), Czapek Dox liquid culture	GC-MS / SPME	no
Fungi	Trichoderma Pseudokoningii (T64)	minimal agar	VOCS were analysed by Integrated Automated Thermal Desorbtion-GC-MS. The isolates were grown on a minimal agar medium with the carbon:nitrogen levels similar to that found in Scots pine wood. Covered cultures were incubated at 25Â°C for 48h.
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Bacteria	Pseudomonas Chlororaphis 449	LB medium	SPME-GC/MS	No

Octan-1-ol

Mass-Spectra

Compound Details

Synonymous names

octylalcohol

KBPLFHHGFOOTCA-UHFFFAOYSA-N

caprylic alcohol

Heptyl carbinol

octanol

Octilin

Capryl alcohol

Octyl alcohol

octyl-alcohol

Primary octyl alcohol

1-Hydroxyoctane

1-hydroxyoctyl

n-Caprylic alcohol

N-octanol

Octyl alcohol normal-primary

AC1L1AEQ

n-Capryl alcohol

n-Heptyl carbinol

OC9

Alcohol C8

C8 alcohol

n-Octyl alcohol

N-octyl-alcohol

1-octanol

1-Oktanol

Lorol C8

Octyl alcohol, primary

Sipol L8

1-Octyl alcohol

2-Capryl alcohol

AC1Q2WB6

Alfol 8

EPAL 8

Octyl alcohol, normal-primary

Off-Shoot T

Off-shoot-T

Prim-n-octyl alcohol

SCHEMBL8822

1-Octanol, analytical standard

Alcohol C-8

Alcohol, C8

Fair 85

GTPL4278

KSC176Q9D

Lorol 20

CHEMBL26215

NSC9823

Octan-1-ol

Octyl alcohol (natural)

BDBM22606

c0045

CTK0H6891

Fatty alcohol(C8)

HMDB01183

HSDB 700

O0036

O0212

Octanol (all isomers)

WLN: Q8

Dytol M-83

RL00475

2-Octanol ~99%

bmse000970

bmse000980

C00756

C6-12 Alcohols

CCRIS 9099

Emery 3322

Emery 3324

HMS3039O07

n-Octan-1-ol

C6-C12 Alkyl alcohol

DTXSID7021940

FEMA Number 2800

LP064439

LP069551

LS-2996

NSC 9823

NSC-9823

octan-1-ol;

Octanol-(1)

OR000625

SBB059902

STL264193

UNII-6X61I5U3A4 component KBPLFHHGFOOTCA-UHFFFAOYSA-N

ACMC-2099b5

CHEBI:16188

DSSTox_CID_1940

ZINC1532735

AN-43095

ANW-16335

BP-21329

Caswell No. 456E

Caswell No. 611A

DSSTox_GSID_21940

EBD2203381

NV1779205D

TRA0009495

Alcohols, C6-12

DSSTox_RID_76416

LMFA05000130

MFCD00002988

AI3-02169

Lorol C 8-98

RTR-002327

ST51046170

TR-002327

UNII-NV1779205D

1-Octanol, ACS spectrophotometric grade, >=99%

AKOS000120100

EPA Pesticide Chemical Code 079029

EPA Pesticide Chemical Code 079037

J-002650

1-Octanol, anhydrous, >=99%

FEMA No. 2800

FT-0608179

MLS001055318

SMR000673567

I14-17870

(C6-C12) Alkyl alcohol

Tox21_201373

Tox21_300096

1-Octanol, ACS reagent, >=99%

111-87-5

F0001-0248

Mixed fatty alcohols (C6-C12)

Z1262253001

1-Octanol, for HPLC, >=99%

MCULE-2656577895

NCGC00091003-01

NCGC00091003-02

NCGC00091003-03

NCGC00091003-04

NCGC00091003-05

NCGC00254099-01

NCGC00258924-01

Octan-2-ol 98+ %

CAS-111-87-5

EINECS 203-917-6

EINECS 266-920-1

EINECS 271-642-9

1-Octanol, natural, >=98%, FCC

1-Octanol, ReagentPlus(R), 99%

12676-73-2

67700-96-3

68603-15-6

SDA 13-060-00

220713-26-8

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

1-Octanol, 99% 500ml

MolPort-001-787-163

1-Octanol, JIS special grade, >=98.0%

1-Octanol, SAJ first grade, >=75.0%

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

81301-EP2270018A1

81301-EP2272817A1

81301-EP2289891A2

81301-EP2305687A1

81301-EP2305825A1

81301-EP2380568A1

Alcohols, C8-18 and C18-unsatd.

103517-EP2270018A1

103517-EP2275416A1

103517-EP2287158A1

103517-EP2298313A1

103517-EP2301924A1

(C8-C18) and (C18) Unsaturatedalkyl alcohol

1-Octanol, puriss., >=99.5% (GC)

958E4752-AAC3-4F72-A0BF-02D95F9E8071

InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H

Microorganism:

Yes

IUPAC name

octan-1-ol

SMILES

CCCCCCCCO

Inchi

InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

Formula

C₈H₁₈O

PubChem ID

957

Molweight

130.231

LogP

2.58

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols Alcohol

mVOC Specific Details

Volatilization

The Henry's Law constant for 1-octanol is reported as 2.5X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 1-octanol 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 43 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 17 days(SRC). 1-Octanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Octanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.0794 mm Hg(3).
Literature: (1) Yaws CL et al; Waste Manag 17: 541-7 (1997) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Data Compilation, Tables of Properties of Pure Cmpds, Design Inst for Phys Prop Data, Am Inst for Phys Prop Data, New York, NY (1989)

Soil Adsorption

The Koc of 1-octanol is reported as 38(1). According to a classification scheme(2), this Koc value suggests that 1-octanol is expected to have very high mobility in soil(SRC).
Literature: (1) Schuumann G et al; Environ Sci Technol 40 :7005-11 (2006) (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
7.94X10-2 mm Hg at 25 deg C (est)	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 180871

MS-MS Spectrum 6298 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 6300 - EI-B (HITACHI M-80) Positive

MS-MS Spectrum 178552

MS-MS Spectrum 6301 - CI-B (HITACHI M-80) Positive

MS-MS Spectrum 178553

MS-MS Spectrum 6302 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 6303 - EI-B (SHIMADZU QP-1000) Positive

MS-MS Spectrum 6299 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 180872

MS-MS Spectrum 178551

MS-MS Spectrum 180870

1D-NMR-Links

1D NMR Spectrum 4971

1D NMR Spectrum 4062

1D NMR Spectrum 1656 - Bruker 600 MHz 1H NMR

1D NMR Spectrum 3798

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Arthrobacter Agilis UMCV2	na	rhizosphere of maize plants	VelÃ¡zquez-Becerra 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	Clostridium Difficile		outbreak 2006 UK	Rees 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 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	Escherichia Coli	n/a		Tait et al., 2014
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	Klebsiella Pneumoniae	n/a		Tait et al., 2014
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	Salmonella Typhimurium ATCC 14082		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 Marcescens Db11	n/a		Weise et al., 2014
Bacteria	Serratia Plymuthica AS9	n/a		Weise et al., 2014
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 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 Aureus	n/a		Tait et al., 2014
Fungi	Ascocoryne Sp			Griffin et al. 2014
Fungi	Aspergillus Flavus	n/a		Stotzky and Schenk, 1976
Fungi	Fomes Fomentarius		160-year-old beech forest,51Â°46Â´N 9Â°34Â´E,Solling,low mountain range,central Germany	Holighaus et al. 2014
Fungi	Fomitopsis Pinicola	na	Germany	RÃ¶secke et al., 2000
Fungi	Fusarium Culmorum			Savelâ€™eva et al 2018
Fungi	Lasiodioplodia Pseudotheobromae			Oliveira et al. 2017
Fungi	Mortierella Isabellina		mor horizon of a spruce forest soil southeastern Sweden	Bengtsson et al 1991
Fungi	Piptoporus Betulinus	na	Sachsenwald near Hamburg	RÃ¶secke et al., 2000
Fungi	Tuber Indicum	n/a		Splivallo et al., 2007
Fungi	Tuber Melanosporum	n/a		Splivallo et al., 2007
Bacteria	Pseudomonas Simiae AU	na	rhizosphere of a soybean field in the province of Rajasthan, India	Vaishnav et al., 2016
Bacteria	Enterobacter Cloacae	n/a		Arnold and Senter, 1998
Bacteria	Salmonella Enteritidis	n/a		Arnold and Senter, 1998
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	Penicillium Glabrum NRRL 766	n/a		Beck et al., 2012
Fungi	Rhizopus Stolonifer NRRL 54667	n/a		Beck et al., 2012
Fungi	Trichoderma Viride	n/a		Hung et al., 2013

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Arthrobacter Agilis UMCV2	LB medium	SPME-GC/MS	No
Bacteria	Citrobacter Freundii ATCC 33128	TS broth	GC-MS SPME	yes
Bacteria	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes
Bacteria	Enterobacter Aerogenes ATCC 13048	TS broth	GC-MS SPME	yes
Bacteria	Enterobacter Cloacae ATCC 13047	TS broth	GC-MS SPME	yes
Bacteria	Escherichia Coli	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Escherichia Coli ATCC 25922	TS broth	GC-MS SPME	yes
Bacteria	Klebsiella Pneumoniae	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Salmonella Paratyphi KY	TS broth	GC-MS SPME	yes
Bacteria	Salmonella Typhimurium ATCC 14082	TS broth	GC-MS SPME	yes
Bacteria	Serratia Marcescens Db11	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Plymuthica AS9	NBII	Headspace trapping/ GC-MS
Bacteria	Shigella Flexneri CGCMCC 1.1868	Trypticase Soy Broth (TSB)	HS-SPME/'GC-MS	no
Bacteria	Shigella Sonnei ATCCV 25931	TS broth	GC-MS SPME	yes
Bacteria	Staphylococcus Aureus	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Fungi	Ascocoryne Sp			no
Fungi	Aspergillus Flavus	n/a	n/a
Fungi	Fomes Fomentarius		GC-MS (SIM)	yes
Fungi	Fomitopsis Pinicola	na	GC/MS	No
Fungi	Fusarium Culmorum			no
Fungi	Lasiodioplodia Pseudotheobromae			no
Fungi	Mortierella Isabellina	malt extact agar	diethyl extraction, GC-MS	no
Fungi	Piptoporus Betulinus	na	GC/MS	No
Fungi	Tuber Indicum	n/a	n/a
Fungi	Tuber Melanosporum	n/a	n/a
Bacteria	Pseudomonas Simiae AU	Nutrient broth; King's B agar	GC/MS	No
Bacteria	Enterobacter Cloacae		HS-SPME/GC-MS
Bacteria	Salmonella Enteritidis		HS-SPME/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	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
Fungi	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS

Propan-1-ol

Mass-Spectra

Compound Details

Synonymous names

Hydroxypropane

ethylcarbinol

propylalcohol

Ateromixol

Propanolen

Propionylol

Alcool propylique

BDERNNFJNOPAEC-UHFFFAOYSA-N

propanol

Propanole

Propanoli

Propionic alcohol

Propionyl alcohol

Propylol

Propylowy alkohol

Albacol

Alcool propilico

n-propylalcohol

n-Propylalkohol

Propylic alcohol

Ethyl carbinol

ethyl methanol

optal

osmosol extra

Propyl alcohol

Propylan-propyl alcohol

1-hydroxypropane

POL

n-propanol

5VQ

AC1L1AKQ

n-Propyl alcohol

n-Propyl alkohol

1 Propanol

1-propanol

1-PROPONOL

3-propanol

ACMC-1BIKF

Alcohol, propyl

Propanol-1

1-Propanol, Spectrophotometric Grade

Propyl alcohol, normal

1-Propyl alcohol

Propanoli [Italian]

1-Propanol, analytical standard

Alcool propilico [Italian]

Alcool propylique [French]

Propanole [German]

Propanolen [Dutch]

Propylowy alkohol [Polish]

1-Propanol, anhydrous

AC1Q2Y67

KSC356I6N

n-C3H7OH

Propan-1-ol

propane-1-ol

Propyl alcohol (natural)

CHEMBL14687

Propyl Alcohol (Fragrance Grade)

UN1274

BDBM36153

CTK2F6466

HMDB00820

HSDB 115

P0491

WLN: Q3

DB03175

n-Propanol or propyl alcohol, normal

NSC30300

RL04721

1-Propanol, HPLC Grade

96F264O9SV

bmse000446

C05979

CCRIS 3202

CCRIS 7209

LTBB002054

n-Propan-1-ol

n-Propyl alkohol [German]

Propanol, 1-

ZINC895969

1-Propanol, JIS special grade

DTXSID2021739

FEMA Number 2928

LP074007

LS-3067

OR034219

OR228553

OR287212

OR304913

OR336060

OR353578

Propyl Alcohol (Normal) Reagent Grade ACS

STL264225

UN 1274

1-Propanol, pharmaceutical secondary standard; traceable to USP

A837125

CHEBI:28831

DSSTox_CID_1739

PROPYL, 1-HYDROXY-

UNII-96F264O9SV

1-Propanol, >=99%

AN-41945

ANW-36012

Caswell No. 709A

DSSTox_GSID_21739

KB-66585

NSC 30300

NSC-30300

TRA0060291

DSSTox_RID_76299

LMFA05000101

MFCD00002941

PROPYL, 3-OXY-

AI3-16115

RTR-023458

TR-023458

1-Propanol, United States Pharmacopeia (USP) Reference Standard

AKOS000249219

EPA Pesticide Chemical Code 047502

I14-2607

J-505102

BRN 1098242

FEMA No. 2928

FT-0608280

FT-0627482

71-23-8

Z955123580

Tox21_302440

1-Propanol, >=99%, FG

1-Propanol, LR, >=99%

F0001-1829

PROPOXY (6CI,8CI,9CI)

1-Propanol, >=99.80%

CAS-71-23-8

ETHYL, 1-METHYL-2-OXY-

MCULE-6252105126

NCGC00255163-01

1-Propanol, anhydrous, 99.7%

EINECS 200-746-9

1-Propanol, natural, >=98%, FG

62309-51-7

1-Propanol, ACS reagent, >=99.5%

1-Propanol, AR, >=99.5%

1-Propanol, B&J Brand (product of Burdick & Jackson)

1-Propanol, for inorganic trace analysis, >=99.8%

1-Propanol, HPLC grade, >=99.5%

1-Propanol, UV HPLC spectroscopic, 99.0%

142583-61-7

Policosanol (from rice wax) (oryza sp.)

1-Propanol, 99% 500ml

1-Propanol, for HPLC, >=99.5%

1-Propanol, for HPLC, >=99.9%

2537-EP2269989A1

2537-EP2269993A1

2537-EP2269994A1

2537-EP2269995A1

2537-EP2270000A1

2537-EP2270012A1

2537-EP2270013A1

2537-EP2272516A2

2537-EP2272517A1

2537-EP2272832A1

2537-EP2272841A1

2537-EP2272843A1

2537-EP2272846A1

2537-EP2272849A1

2537-EP2274983A1

2537-EP2275413A1

2537-EP2275424A1

2537-EP2275469A1

2537-EP2277507A1

2537-EP2277865A1

2537-EP2277866A1

2537-EP2280000A1

2537-EP2280005A1

2537-EP2281817A1

2537-EP2281818A1

2537-EP2281821A1

2537-EP2284169A1

2537-EP2284174A1

2537-EP2286795A1

2537-EP2287154A1

2537-EP2287156A1

2537-EP2287161A1

2537-EP2287162A1

2537-EP2287940A1

2537-EP2289868A1

2537-EP2289884A1

2537-EP2289892A1

2537-EP2289965A1

2537-EP2292597A1

2537-EP2292606A1

2537-EP2292612A2

2537-EP2295053A1

2537-EP2298313A1

2537-EP2298731A1

2537-EP2298747A1

2537-EP2298767A1

2537-EP2298772A1

2537-EP2298773A1

2537-EP2298828A1

2537-EP2301983A1

2537-EP2305642A2

2537-EP2305647A1

2537-EP2305649A1

2537-EP2305658A1

2537-EP2305667A2

2537-EP2305670A1

2537-EP2305673A1

2537-EP2305681A1

2537-EP2305687A1

2537-EP2308839A1

2537-EP2308840A1

2537-EP2308849A1

2537-EP2308850A1

2537-EP2308857A1

2537-EP2308866A1

2537-EP2308874A1

2537-EP2308877A1

2537-EP2308926A1

2537-EP2309564A1

2537-EP2311801A1

2537-EP2311802A1

2537-EP2311803A1

2537-EP2311807A1

2537-EP2311808A1

2537-EP2311829A1

2537-EP2311832A1

2537-EP2311833A1

2537-EP2311834A1

2537-EP2311838A1

2537-EP2314558A1

2537-EP2314576A1

2537-EP2314579A1

2537-EP2314585A1

2537-EP2314591A1

2537-EP2371797A1

2537-EP2371798A1

2537-EP2371800A1

2537-EP2371811A2

2537-EP2371814A1

2537-EP2374780A1

2537-EP2374781A1

2537-EP2377510A1

MolPort-000-872-058

1-Propanol, SAJ first grade, >=99.0%

1-Propanol, >=99% (GC), purum

27313-EP2269986A1

27313-EP2269999A1

27313-EP2272817A1

27313-EP2275411A2

27313-EP2275414A1

27313-EP2280001A1

27313-EP2281563A1

27313-EP2281817A1

27313-EP2281821A1

27313-EP2287152A2

27313-EP2287155A1

27313-EP2287158A1

27313-EP2292592A1

27313-EP2295414A1

27313-EP2298753A1

27313-EP2298763A1

27313-EP2298766A1

27313-EP2298772A1

27313-EP2301919A1

27313-EP2305625A1

27313-EP2305642A2

27313-EP2305651A1

27313-EP2305662A1

27313-EP2305667A2

27313-EP2305676A1

27313-EP2305687A1

27313-EP2308838A1

27313-EP2308839A1

27313-EP2308854A1

27313-EP2308864A1

27313-EP2308866A1

27313-EP2308880A1

27313-EP2311805A1

27313-EP2311808A1

27313-EP2311829A1

27313-EP2311830A1

27313-EP2314575A1

27313-EP2314581A1

27313-EP2371797A1

27313-EP2371798A1

27313-EP2374783A1

27313-EP2377841A1

27313-EP2380568A1

28286-EP2272516A2

28286-EP2275423A1

28286-EP2277858A1

28286-EP2277875A2

28286-EP2280001A1

28286-EP2289509A2

28286-EP2289881A1

28286-EP2289892A1

28286-EP2292222A1

28286-EP2292613A1

28286-EP2292616A1

28286-EP2295424A1

28286-EP2295426A1

28286-EP2295427A1

28286-EP2295437A1

28286-EP2298749A1

28286-EP2298755A1

28286-EP2298760A1

28286-EP2298768A1

28286-EP2298775A1

28286-EP2302003A1

28286-EP2305033A1

28286-EP2305662A1

28286-EP2305825A1

28286-EP2308479A2

28286-EP2308828A2

28286-EP2308880A1

28286-EP2311801A1

28286-EP2311802A1

28286-EP2311803A1

28286-EP2311815A1

28286-EP2311821A1

28286-EP2311830A1

28286-EP2314577A1

28286-EP2314581A1

28286-EP2371814A1

28286-EP2380873A1

33630-EP2298750A1

33630-EP2311820A1

136983-EP2275411A2

136983-EP2292606A1

1-Propanol, p.a., 99.5%

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

n-Propanol or propyl alcohol, normal [UN1274] [Flammable liquid]

4-01-00-01413 (Beilstein Handbook Reference)

n-Propanol or propyl alcohol, normal [UN1274] [Flammable liquid]

InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H

1-Propanol, puriss. p.a., Reag. Ph. Eur., >=99.5% (GC)

Microorganism:

Yes

IUPAC name

propan-1-ol

SMILES

CCCO

Inchi

InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3

Formula

CH₃CH₂CH₂OH

PubChem ID

1031

Molweight

60.096

LogP

0.36

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols

mVOC Specific Details

Volatilization

The Henry's Law constant for n-propanol is 7.41X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that n-propanol 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 62 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 31 days(SRC). n-Propanol's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of n-propanol from dry soil surfaces may exist(SRC) based upon a vapor pressure of 21.0 mm Hg(3).
Literature: (1) Snider JR, Dawson GA; J Geophys Res, D: Atmos 90: 3797-805 (1985) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Riddick JA et al; Organic Solvents: Physical Properties and Methods of Purification. Techniques of Chemistry. 4th Ed. NY, NY: Wiley-Interscience p. 194 (1986)

Soil Adsorption

The Koc of n-propanol is estimated as 33(SRC), using a measured log Kow of 0.25(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that n-propanol is expected to have very high mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, And Steric Constants. ACS Profess Ref Book. Washington, DC: Amer Chem Soc p. 7 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
21.0 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. 194

MS-Links

MS-MS Spectrum 22792

MS-MS Spectrum 21241

MS-MS Spectrum 1167 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 22791

MS-MS Spectrum 4699 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 4698 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 4700 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 1169 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 1168 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

1D-NMR-Links

1D NMR Spectrum 1555 - Varian 500 MHz 1H NMR

1D NMR Spectrum 5028

1D NMR Spectrum 3965

1D NMR Spectrum 4249

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Lactobacillus Sakei CIRM467T	na	Sake starter	PogaÄiÄ‡ et al., 2016
Bacteria	Enterobacter Cloacae	n/a		Arnold and Senter, 1998
Bacteria	Escherichia Coli	n/a		Arnold and Senter, 1998
Bacteria	Klebsiella Pneumoniae	n/a		Arnold and Senter, 1998
Bacteria	Lactobacillus Sakei CIRM467T	can be used to modify or intensify the flavour of industrial cheeses or fermented milks or to preserve the peculiar flavour of traditional dairy products		PogaÄiÄ‡ et al., 2015
Bacteria	Salmonella Enteritidis	n/a		Arnold and Senter, 1998
Bacteria	Staphylococcus Aureus	n/a		Jia et al., 2010
Fungi	Ascocoryne Sp			Griffin et al. 2010
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	Candida Shehatae		cacti, fruits, insects, natural habitats	Nout and Bartelt 1998
Fungi	Fusarium Culmorum			Savelâ€™eva et al 2014
Fungi	Penicillium Aurantiogriseum	n/a		Boerjesson et al., 1990
Fungi	Penicillium Glabrum NRRL 766	n/a		Beck et al., 2012
Fungi	Rhizopus Stolonifer NRRL 54667	n/a		Beck et al., 2012
Fungi	Saccharomyces Cerevisiae		grape vine	Becher et al. 2012
Fungi	Trichodema Pseudokoningii	n/a		Wheatley et al., 1997
Fungi	Trichodema Viride	n/a		Wheatley et al., 1997
Fungi	Tuber Aestivum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber 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	Tuber Mesentericum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Miesentericum	None	None	March et al., 2006
Fungi	Saccharomyces Cerevisiae	Inhibited growth and sporulation of Aspergillus niger.		Stotzky and Schenk, 1976
Fungi	Penicillium Camemberti			Larsen 2003
Fungi	Penicillium Caseifulvum			Larsen 2003

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Lactobacillus Sakei CIRM467T	curd-based broth medium	GC/MS	Yes
Bacteria	Enterobacter Cloacae		HS-SPME/GC-MS
Bacteria	Escherichia Coli	TS broth	HS-SPME/GC-MS
Bacteria	Klebsiella Pneumoniae	TS broth	HS-SPME/GC-MS
Bacteria	Lactobacillus Sakei CIRM467T	Man Rogosa Sharpe broth (MRS)	Tenaxâ„¢-trap/GC-MS
Bacteria	Salmonella Enteritidis		HS-SPME/GC-MS
Bacteria	Staphylococcus Aureus	Mueller Hinton broth	HS-SPME/GC-MS
Fungi	Ascocoryne Sp			no
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	Candida Shehatae	yeast malt agar	SPME, GC-MS	yes
Fungi	Fusarium Culmorum			no
Fungi	Penicillium Aurantiogriseum	n/a	n/a
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
Fungi	Saccharomyces Cerevisiae	synthetic minimal medium	GC-MS, EI	yes
Fungi	Trichodema Pseudokoningii	Low medium	GC/MS
Fungi	Trichodema Viride	Low medium	GC/MS
Fungi	Tuber Aestivum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Borchii	n/a	n/a
Fungi	Tuber Indicum	n/a	n/a
Fungi	Tuber Melanosporum	n/a	n/a
Fungi	Tuber Mesentericum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Miesentericum	None	Pressure balanced head-space sampling and GC/TOF-MS	No
Fungi	Saccharomyces Cerevisiae	n/a	n/a
Fungi	Penicillium Camemberti			no
Fungi	Penicillium Caseifulvum			no

2-phenylethyl Acetate

Mass-Spectra

Compound Details

Synonymous names

Benzylcarbinyl acetate

Phenylethyl acetate

MDHYEMXUFSJLGV-UHFFFAOYSA-N

Phenethyl acetate

2-Phenylethylacetate

beta-Phenylethyl acetate

beta-Phenethyl acetate

B-PHENYLETHYL ACETATE

Phenethyl acetate, analytical standard

phenyl ethyl acetate

Acetic acid phenethyl

Acetic Acid Phenethyl Ester

2-Phenylethyl acetate

Phenethyl alcohol, acetate

AC1Q1LCI

Acetic acid beta-phenylethyl ester

2-Phenethyl acetate

2-phenylethyl ester

ACMC-1BYQX

.beta.-Phenylethanol acetate

Acetic acid, phenethyl ester

Acetic Acid 2-Phenylethyl Ester

.beta.-Phenylethyl acetate

Phenylethyl acetate-.beta.

2-PHENYLETHYL ESTER ACETIC ACID

Phenethyl acetate (natural)

KSC175A2N

AC1L1P94

.beta.-Phenethyl acetate

CTK0H5026

2-PHENYL-ETHANOL, ACETATE

A0692

A9933

SCHEMBL111422

AS02439

NSC71927

WLN: 1VO2R

Acetic acid .beta.-phenylethyl ester

Acetic acid, 2-phenylethyl ester

acetic acid 2-phenyl ethyl ester

ZINC388671

FEMA 2857

C12303

AK113963

CHEMBL3184025

OR012804

SBB061194

LS-3024

Jsp000352

SCHEMBL8509205

DTXSID7044506

ZB011647

CHEBI:31988

AJ-20725

CJ-03321

AX8040212

NSC-71927

NSC 71927

CC-33623

ANW-14915

AC-18657

AN-24636

LABOTEST-BB LTBB004791

LABOTEST-BB LTBB003410

KB-25934

DSSTox_GSID_44506

ST2419779

DSSTox_CID_24506

ZINC00388671

MFCD00008720

C-34714

DSSTox_RID_80276

2-Phenethyl acetate, 99%

NCIOpen2_000347

AI3-03878

RTR-000818

67733846OW

ST50405467

AKOS005207039

Ethanol, 2-phenyl-, acetate

W-108850

UNII-67733846OW

FEMA No. 2857

BRN 0638179

I01-10131

Tox21_301027

Phenethyl acetate, >=98%, FCC, FG

103-45-7

MCULE-2877884154

NCGC00248260-01

NCGC00254929-01

EINECS 203-113-5

CAS-103-45-7

Phenethyl acetate, natural, >=98%, FCC, FG

MolPort-002-317-261

InChI=1/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H

Microorganism:

Yes

IUPAC name

2-phenylethyl acetate

SMILES

CC(=O)OCCC1=CC=CC=C1

Inchi

InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

Formula

C₁₀H₁₂O₂

PubChem ID

7654

Molweight

164.204

LogP

1.94

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids Esters

mVOC Specific Details

MS-Links

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Corynebacterium Striatum RV2		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Striatum V6894		clinical isolate	Lemfack et al. 2016
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2
Bacteria	Streptomyces Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	n/a		Weise et al., 2012
Fungi	Ascocoryne Sp			Griffin et al. 2010
Fungi	Candida Sake		King George Island, South Shetland Islands, Antarctica	Arrarte et al. 2017
Fungi	Fusarium Sp.			Brock et al. 2011
Fungi	Hansenula Holstii		whole beetles, beetle guts, loblolly pine	Brand et al. 1977
Fungi	Muscodor Sp			Zhang et al. 2010
Fungi	Xylaria Sp.	na	Haematoxylon brasiletto, Morelos, Mexico	SÃ¡nchez-Ortiz et al., 2016
Fungi	Ascocoryne Sarcoides NRRL 50072	n/a		Mallette et al. 2012
Fungi	Muscodor Albus CZ-620	n/a		Corcuff et al., 2011
Fungi	Muscodor Crispans		Wild pineapple plant, Ananas ananassoides	Mitchell et al., 2010

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
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	Streptomyces Sp. GWS-BW-H5.	n/a	n/a
Bacteria	Streptomyces Spp.	n/a	n/a
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	NBII	Closed airflow-system/GC-MS and PTR-MS
Fungi	Ascocoryne Sp			no
Fungi	Candida Sake	Yeast Nitrogen base with 1% pectin	SPME / GCMS	no
Fungi	Fusarium Sp.			no
Fungi	Hansenula Holstii	PYG	GC-MS	no
Fungi	Muscodor Sp			no
Fungi	Xylaria Sp.	PDA medium	SPME-GC/MS	Yes
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 Crispans	potato dextrose agar	SPME-GC-MS	Yes

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

Microorganism:

Yes

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

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

Microorganism:

Yes

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

3-methylpentan-1-ol

Mass-Spectra

Compound Details

Synonymous names

IWTBVKIGCDZRPL-UHFFFAOYSA-N

3-Methylpentanol

3-Ethylbutanol

AC1Q7CHJ

AC1L1XID

ACMC-1AXFS

3-methyl pentanol

AC1Q2S90

NSC9466

SCHEMBL14990

M0600

CTK1H0965

3-Methylpentan-1-ol

3-METHYL-1-PENTANOL

ACMC-209jn9

LTBB002433

3-Ethyl-1-butanol

2-Ethyl-4-butanol

SCHEMBL8988208

NSC 9466

NSC-9466

OR021454

CHEBI:87381

DTXSID20862248

AN-21514

ANW-33081

3-Methyl-pentan-1-ol

LMFA05000111

MFCD00002937

RT-001666

AI3-38563

AKOS009156537

1-Pentanol, 3-methyl-

FEMA No. 3762

FT-0616038

I14-47485

589-35-5

3-Methyl-1-pentanol, 99%

MCULE-6482427735

EINECS 209-644-9

20281-83-8

343268-11-1

MolPort-001-794-164

3-Methyl-1-pentanol, >=99%, FG

1-Pentanol, 3-methyl-, (.+/-.)-

Microorganism:

Yes

IUPAC name

3-methylpentan-1-ol

SMILES

CCC(C)CCO

Inchi

InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3

Formula

C₆H₁₄O

PubChem ID

11508

Molweight

102.177

LogP

1.54

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols

mVOC Specific Details

MS-Links

MS-MS Spectrum 103843

MS-MS Spectrum 103842

MS-MS Spectrum 169984

MS-MS Spectrum 169985

MS-MS Spectrum 169983

MS-MS Spectrum 103844

1D-NMR-Links

1D NMR Spectrum 4496

1D NMR Spectrum 4623

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Neurospora Sp.	n/a		Pastore et al., 1994
Fungi	Ascocoryne Sp			Griffin et al. 2011

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Neurospora Sp.	potato dextrose agar	dynamic headspace/gas chromatography
Fungi	Ascocoryne Sp			no

4-methylpentan-1-ol

Mass-Spectra

Compound Details

Synonymous names

Isohexanol

PCWGTDULNUVNBN-UHFFFAOYSA-N

Isohexyl alcohol

ISOAMYL CARBINOL

iso-Hexanol

4-Methylpentanol

AC1Q7CMZ

AC1Q1PDA

ACMC-1AYCE

AC1L1ZA9

BUTANOL, DIMETHYL-

SCHEMBL23739

X796XFP7D4

M0775

CTK0I2197

NE10249

NSC91492

4-Methylpentan-1-ol

4-METHYL-1-PENTANOL

2-Methyl-5-pentanol

UNII-X796XFP7D4

AK125040

Pentanol, 4-methyl-

OR213541

DTXSID0044313

LP102264

CHEMBL2260955

OR213540

OR012199

CHEBI:63910

DSSTox_CID_8683

ZINC1592388

KB-39774

LS-84481

4-Methyl-pentan-1-ol

NSC 91492

NSC-91492

TRA0068149

AN-46875

ANW-34332

TL8004236

AJ-27722

CJ-25485

DSSTox_GSID_44313

ST2405898

SC-67391

LMFA05000541

ZINC01592388

MFCD00002962

DSSTox_RID_80146

AI3-38564

CS-W007511

DB-073173

LS-101900

TC-123077

AKOS000120019

FT-0612065

FT-0670466

1-Pentanol, 4-methyl-

FT-0081875

BRN 1731303

I14-50745

Tox21_301292

626-89-1

4-Methyl-1-pentanol, 97%

NCGC00257551-01

1320-98-5

EINECS 210-969-3

CAS-626-89-1

MolPort-001-787-133

1-Pentanol, 4-methyl- (9CI)

4-01-00-01721 (Beilstein Handbook Reference)

InChI=1/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H

Microorganism:

Yes

IUPAC name

4-methylpentan-1-ol

SMILES

CC(C)CCCO

Inchi

InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3

Formula

C₆H₁₄O

PubChem ID

12296

Molweight

102.177

LogP

1.54

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols

mVOC Specific Details

MS-Links

MS-MS Spectrum 176282

MS-MS Spectrum 42921

MS-MS Spectrum 176280

MS-MS Spectrum 42922

MS-MS Spectrum 42923

MS-MS Spectrum 176281

1D-NMR-Links

1D NMR Spectrum 4512

1D NMR Spectrum 4638

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Ascocoryne Sp			Griffin et al. 2010

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Ascocoryne Sp			no

Results for: Species: Ascocoryne sp Signature

Butan-1-ol

Compound Details

mVOC Specific Details

Octan-1-ol

Compound Details

mVOC Specific Details

Propan-1-ol

Compound Details

mVOC Specific Details

2-phenylethyl Acetate

Compound Details

mVOC Specific Details

Hexan-1-ol

Compound Details

mVOC Specific Details

Heptan-1-ol

Compound Details

mVOC Specific Details

3-methylpentan-1-ol

Compound Details

mVOC Specific Details

4-methylpentan-1-ol

Compound Details

mVOC Specific Details

Results for:
Species: Ascocoryne sp

Signature