Results for:
Species: Leuconostoc citreum CIRM1455

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)

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

Ethyl Acetate

Mass-Spectra

Compound Details

Synonymous names

Essigsaeureethylester

Acetoxyethane

Aethylacetat

Ethylacetaat

Ethylacetate

Essigester

Ethylazetat

Acetidin

Ethylester kyseliny octove

XEKOWRVHYACXOJ-UHFFFAOYSA-N

acet-ethylester

Acetate d'ethyle

Ethyl ethanoate

Vinegar naphtha

acetic acid ethylester

acetic-acid-ethylester

AcOEt

ehtyl acetate

ETHYL ACETATE

ethyl-acetate

EtOAc

Acetic ester

Acetic ether

Acetyl ester

EEE

ethyl acetat

Ethyl Acetate Natural

Ethyl acetate, Spectrophotometric Grade

Ethyl ester

Octan etylu

1-acetoxyethane

acetic ethyl ester

ethyl acetate ester

Ethyl acetic ester

Acetato de etilo

acetic acid ethyl

Ethyl acetate, analytical standard

Ethyl acetate, Environmental Grade

Nat.Ethyl Acetate

acet-eth-ester

Acetic acid ethyl ester

ACETIC ACID,ETHYL ESTER

ACMC-1BTXP

Ethyl acetate HPLC grade

Aethylacetat [German]

CH3COOC2H5

Ethyl Acetate Reagent Grade ACS

AC1L1RU4

AC1Q35EC

Essigester [German]

Ethyl Acetate, HPLC

Ethylacetaat [Dutch]

ETHYL ACETATE, ACS

Ethyl acetate, ACS reagent

Ethyl ester of acetic acid

Ethyle(acetate d')

Etile(acetato di)

Acetate d'ethyle [French]

Acetic acid, ethyl ester

Ethyl acetate, ACS grade

Ethyl acetate, HPLC Grade

Ethylester kyseliny octove [Czech]

HSDB 83

KSC492C3D

UNII-LM8ZO3J16V component XEKOWRVHYACXOJ-UHFFFAOYSA-N

CHEMBL14152

Ethyl acetate (natural)

Ethyl acetate, for HPLC

UN1173

A0030

c0036

CTK3J2131

E1504

Ethyl acetate GC, for residue analysis

Octan etylu [Polish]

Q0040

Q0044

Ethyl acetate (NF)

Ethyl acetate [NF]

Ethyle (acetate d')

Etile (acetato di)

LS-831

NSC70930

RL01740

76845O8NMZ

Acetato de etilo [Spanish]

C00849

CCRIS 6036

D02319

LTBB002232

RCRA waste number U112

WLN: 2OV1

ZINC895412

DTXSID1022001

OR000208

OR219292

OR253316

OR253317

STL282717

UN 1173

ZB015033

300085X

A807811

CHEBI:27750

DSSTox_CID_2001

Ethyl acetate, United States Pharmacopeia (USP) Reference Standard

UNII-76845O8NMZ

AN-23212

ANW-42221

CH3-CO-O-CH3

DSSTox_GSID_22001

Ethyl Acetate, pharmaceutical secondary standard; traceable to USP, PhEur

KB-51510

NSC 70930

NSC-70930

SC-22781

BDBM50128823

Caswell No. 429

DSSTox_RID_76453

MFCD00009171

ZINC00895412

AI3-00404

Ethyl acetate, >=99.5%

Ethyl acetate, tested according to Ph.Eur.

RTR-005372

TR-005372

AKOS000121947

EPA Pesticide Chemical Code 044003

Epitope ID:116868

Ethyl acetate, 99.9%

Ethyl acetate, AR, >=99%

Ethyl acetate, LR, >=99%

I14-2577

J-007556

J-521240

RCRA waste no. U112

FEMA No. 2414

FT-0621744

FT-0693343

Ethyl acetate, >82% in a non hazardous diluent

Ethyle (acetate d') [French]

Etile (acetato di) [Italian]

Ethyl acetate, anhydrous, 99.8%

ETHYL, 1-(ACETYLOXY)-

ETHYL, 2-(ACETYLOXY)-

Tox21_111166

Tox21_202512

141-78-6

F0001-0489

Ethyl acetate, >=99%, FCC, FG

Ethyl acetate, ACS reagent, >=99.5%

MCULE-6628539781

NCGC00091766-01

NCGC00260061-01

CAS-141-78-6

EINECS 205-500-4

Ethyl acetate, capillary GC grade, >=99.5%

Ethyl acetate, for HPLC, >=99.5%

Ethyl acetate, for HPLC, >=99.7%

Ethyl acetate, for HPLC, >=99.8%

Ethyl acetate, HPLC grade, 99.8%

Ethyl acetate, JIS special grade, >=99.5%

Ethyl acetate, PRA grade, >=99.5%

Ethyl acetate, SAJ first grade, >=99.0%

936-EP0930075A1

936-EP1441224A2

936-EP2269610A2

936-EP2269651A2

936-EP2269975A2

936-EP2269977A2

936-EP2269986A1

936-EP2269987A1

936-EP2269988A2

936-EP2269989A1

936-EP2269990A1

936-EP2269992A1

936-EP2269993A1

936-EP2269994A1

936-EP2269997A2

936-EP2270000A1

936-EP2270003A1

936-EP2270004A1

936-EP2270006A1

936-EP2270008A1

936-EP2270009A1

936-EP2270011A1

936-EP2270014A1

936-EP2270015A1

936-EP2270113A1

936-EP2270114A1

936-EP2272509A1

936-EP2272516A2

936-EP2272517A1

936-EP2272537A2

936-EP2272813A2

936-EP2272817A1

936-EP2272822A1

936-EP2272825A2

936-EP2272827A1

936-EP2272829A2

936-EP2272830A1

936-EP2272832A1

936-EP2272834A1

936-EP2272835A1

936-EP2272839A1

936-EP2272840A1

936-EP2272841A1

936-EP2272842A1

936-EP2272843A1

936-EP2272844A1

936-EP2272847A1

936-EP2272848A1

936-EP2272849A1

936-EP2272935A1

936-EP2272972A1

936-EP2272973A1

936-EP2274983A1

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936-EP2275403A1

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936-EP2275407A1

936-EP2275410A1

936-EP2275411A2

936-EP2275412A1

936-EP2275413A1

936-EP2275414A1

936-EP2275415A2

936-EP2275419A2

936-EP2275420A1

936-EP2275421A1

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936-EP2277565A2

936-EP2277566A2

936-EP2277567A1

936-EP2277568A2

936-EP2277569A2

936-EP2277570A2

936-EP2277858A1

936-EP2277861A1

936-EP2277865A1

936-EP2277866A1

936-EP2277867A2

936-EP2277872A1

936-EP2277874A1

936-EP2277875A2

936-EP2277876A1

936-EP2277878A1

936-EP2277879A1

936-EP2277880A1

936-EP2277881A1

936-EP2277898A2

936-EP2279741A2

936-EP2279750A1

936-EP2279751A2

936-EP2280000A1

936-EP2280001A1

936-EP2280003A2

936-EP2280005A1

936-EP2280006A1

936-EP2280007A1

936-EP2280008A2

936-EP2280009A1

936-EP2280010A2

936-EP2280012A2

936-EP2280014A2

936-EP2281563A1

936-EP2281810A1

936-EP2281812A1

936-EP2281813A1

936-EP2281815A1

936-EP2281817A1

936-EP2281818A1

936-EP2281819A1

936-EP2281820A2

936-EP2281821A1

936-EP2281823A2

936-EP2281824A1

936-EP2281899A2

936-EP2283811A1

936-EP2283898A1

936-EP2284148A1

936-EP2284149A1

936-EP2284154A1

936-EP2284157A1

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936-EP2284159A1

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936-EP2284165A1

936-EP2284167A2

936-EP2284168A2

936-EP2284169A1

936-EP2284170A1

936-EP2284171A1

936-EP2284172A1

936-EP2284174A1

936-EP2284178A2

936-EP2284179A2

936-EP2286811A1

936-EP2286915A2

936-EP2287141A1

936-EP2287147A2

936-EP2287152A2

936-EP2287153A1

936-EP2287154A1

936-EP2287155A1

936-EP2287156A1

936-EP2287160A1

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936-EP2287165A2

936-EP2287166A2

936-EP2287167A1

936-EP2287168A2

936-EP2287940A1

936-EP2289509A2

936-EP2289510A1

936-EP2289868A1

936-EP2289871A1

936-EP2289876A1

936-EP2289877A1

936-EP2289878A1

936-EP2289879A1

936-EP2289883A1

936-EP2289884A1

936-EP2289885A1

936-EP2289887A2

936-EP2289888A2

936-EP2289890A1

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936-EP2289893A1

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936-EP2289965A1

936-EP2292088A1

936-EP2292227A2

936-EP2292228A1

936-EP2292234A1

936-EP2292280A1

936-EP2292576A2

936-EP2292586A2

936-EP2292589A1

936-EP2292592A1

936-EP2292593A2

936-EP2292595A1

936-EP2292596A2

936-EP2292597A1

936-EP2292599A1

936-EP2292606A1

936-EP2292607A2

936-EP2292609A1

936-EP2292610A1

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936-EP2295055A2

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936-EP2295438A1

936-EP2295439A1

936-EP2295441A2

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936-EP2298742A1

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936-EP2298746A1

936-EP2298747A1

936-EP2298748A2

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936-EP2298751A2

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936-EP2298754A1

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936-EP2298774A1

936-EP2298775A1

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936-EP2298778A1

936-EP2298779A1

936-EP2298828A1

936-EP2299326A1

936-EP2299510A1

936-EP2301533A1

936-EP2301536A1

936-EP2301538A1

936-EP2301627A1

936-EP2301909A1

936-EP2301911A1

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936-EP2301928A1

936-EP2301929A1

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936-EP2301932A1

936-EP2301933A1

936-EP2301934A1

936-EP2301935A1

936-EP2301936A1

936-EP2301937A1

936-EP2301938A1

936-EP2301939A1

936-EP2301940A1

936-EP2301983A1

936-EP2302003A1

936-EP2302382A2

936-EP2302383A2

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936-EP2305625A1

936-EP2305627A1

936-EP2305629A1

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936-EP2305641A1

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936-EP2305646A1

936-EP2305647A1

936-EP2305648A1

936-EP2305649A1

936-EP2305650A1

936-EP2305651A1

936-EP2305652A2

936-EP2305655A2

936-EP2305657A2

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936-EP2305660A1

936-EP2305663A1

936-EP2305664A1

936-EP2305666A1

936-EP2305667A2

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936-EP2305673A1

936-EP2305674A1

936-EP2305675A1

936-EP2305676A1

936-EP2305677A1

936-EP2305680A2

936-EP2305682A1

936-EP2305683A1

936-EP2305684A1

936-EP2305685A1

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936-EP2305687A1

936-EP2305688A1

936-EP2305689A1

936-EP2305695A2

936-EP2305696A2

936-EP2305697A2

936-EP2305698A2

936-EP2305769A2

936-EP2305808A1

936-EP2305825A1

936-EP2308471A1

936-EP2308479A2

936-EP2308510A1

936-EP2308562A2

936-EP2308812A2

936-EP2308828A2

936-EP2308832A1

936-EP2308833A2

936-EP2308838A1

936-EP2308839A1

936-EP2308841A2

936-EP2308842A1

936-EP2308843A1

936-EP2308844A2

936-EP2308845A2

936-EP2308846A2

936-EP2308847A1

936-EP2308848A1

936-EP2308849A1

936-EP2308850A1

936-EP2308851A1

936-EP2308853A1

936-EP2308854A1

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936-EP2308858A1

936-EP2308861A1

936-EP2308862A1

936-EP2308864A1

936-EP2308865A1

936-EP2308867A2

936-EP2308868A1

936-EP2308869A1

936-EP2308870A2

936-EP2308871A1

936-EP2308872A1

936-EP2308873A1

936-EP2308874A1

936-EP2308875A1

936-EP2308876A1

936-EP2308877A1

936-EP2308879A1

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936-EP2311464A1

936-EP2311494A1

936-EP2311796A1

936-EP2311797A1

936-EP2311798A1

936-EP2311799A1

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936-EP2311802A1

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936-EP2311808A1

936-EP2311809A1

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936-EP2311824A1

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936-EP2311830A1

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936-EP2311832A1

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949-EP2305695A2

949-EP2305696A2

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949-EP2311840A1

949-EP2311841A1

949-EP2314576A1

949-EP2316824A1

949-EP2316832A1

949-EP2316833A1

949-EP2380871A1

Ethyl acetate, biotech. grade, >=99.8%

Ethyl acetate, ReagentPlus(R), >=99.5%

Ethyl acetate, ReagentPlus(R), >=99.8%

Ethyl acetate [UN1173] [Flammable liquid]

6822-EP1441224A2

Ethyl acetate, natural, >=99%, FCC, FG

MolPort-000-871-940

37556-EP2305808A1

37556-EP2311802A1

37556-EP2311803A1

Ethyl acetate, for residue analysis, suitable for 5000 per JIS

Ethyl acetate, Laboratory Reagent, >=99.0% (GC)

Ethyl acetate [UN1173] [Flammable liquid]

Ethyl acetate, >10 - 82% in a non hazardous diluent

Ethyl acetate, for HPLC, >=99.8% (GC)

Ethyl acetate, ACS, 99.5% min. 500ml

Ethyl acetate, HPLC, UV-IR min. 99.9 %, isocratic grade

Ethyl acetate, suitable for 300 per JIS, >=99.5%, for residue analysis

Ethyl acetate, suitable for 1000 per JIS, >=99.5%, for residue analysis

Ethyl acetate, HPLC Plus, for HPLC, GC, and residue analysis, 99.9%

Ethyl acetate, puriss. p.a., ACS reagent, >=99.5% (GC)

Ethyl acetate, puriss. p.a., free of higher boiling impurities, >=99.9% (GC)

ACETIC-2,2,2-D3 ACID,ETHYL-1,1,2,2,2-D5 ESTER

InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H

Ethyl acetate, puriss., meets analytical specification of Ph. Eur., BP, NF, >=99.5% (GC)

Ethyl acetate, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.5% (GC)

IUPAC name

ethyl acetate

SMILES

CCOC(=O)C

Inchi

InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3

Formula

CH₃COOC₂H₅

PubChem ID

8857

Molweight

88.106

LogP

0.28

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Esters

mVOC Specific Details

Volatilization

The Henry's Law constant for ethyl acetate is 1.34X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that ethyl acetate 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)(3) is estimated as 9 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 6 days(SRC). Ethyl acetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Ethyl acetate is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 93.2 mm Hg(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) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Jun 25, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (4) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis, (1991)

Soil Adsorption

The Koc of ethyl acetate is estimated as 18(SRC), using a log Kow of 0.73(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that ethyl acetate is expected to have very high mobility in soil(SRC). A log Ki (snow surface/air (cu m/sq m)) of -3.69 has been reported for sorption to snow(4).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR (consult ed) Washington,DC: Amer Chem Soc p. 9 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Jun 25, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 23 (1983) (4) Roth CM et al; Environ Sci Technol 38: 4078-4084 (2004)

Vapor Pressure

Pressure	Reference
93.2 mm Hg at 25 deg C	Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis, (1991)

MS-Links

1D-NMR-Links

1D NMR Spectrum 2243 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 2938 - NEVA 15.09 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
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	Trichodema Pseudokoningii	n/a		Wheatley et al., 1997
Fungi	Trichodema Viride	n/a		Wheatley et al., 1997
Bacteria	Bacillus Amyloliquefaciens IN937a	n/a		Lee et al., 2012
Bacteria	Bacillus Subtilis GB03	n/a		Lee et al., 2012
Bacteria	Escherichia Coli	n/a		Hettinga et al., 2008
Bacteria	Leuconostoc Citreum CIRM1455	na	goat cheese whey	PogaÄiÄ‡ et al., 2016
Bacteria	Paenibacillus Polymyxa E681	n/a		Lee et al., 2012
Bacteria	Serratia Spp. B2675	n/a		Bruce et al., 2004
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Bacteria	Staphylococcus Aureus	n/a		Hettinga et al., 2008
Bacteria	Streptococcus Dysgalactiae	n/a		Hettinga et al., 2008
Bacteria	Streptococcus Uberis	n/a		Hettinga et al., 2008
Fungi	Ascocoryne Sarcoides NRRL 50072	n/a		Mallette et al. 2012
Fungi	Candida Shehatae		cacti, fruits, insects, natural habitats	Nout and Bartelt 1998
Fungi	Ceratocystis Fagacearum			Lin and Phelan 1994
Fungi	Ceratocystis Sp.	Enhanced growth and sporulation of Pestalotia rhododendri at low concentrations. Inhibited growth and sporulation of Aspergillus niger.		Stotzky and Schenk, 1976
Fungi	Dipodascus Aggregatus	Enhanced growth and sporulation of Pestalotia rhododendri at low concentrations. Inhibited growth and sporulation of Aspergillus niger.		Stotzky and Schenk, 1976
Fungi	Geotrichum Candidum		compost mixed with milky fermented product	Zirbes et al. 2011
Fungi	Muscodor Crispans	n/a		Mitchell et al., 2010
Fungi	Neurospora Sitophila ATCC 46892	n/a		Pastore et al.,1994
Fungi	Neurospora Sp.	n/a		Pastore et al., 1994
Fungi	Penicillium Commune Pitt	na	in dry-cured meat products, cheese	Sunesson et al., 1995
Fungi	Penicillium Digitatum			SchnÃ¼rer et al. 1999
Fungi	Pichia Anomala			SchnÃ¼rer et al. 1999
Fungi	Saccharomyces Cerevisiae	Enhanced growth and sporulation of Pestalotia rhododendri at low concentrations. Inhibited growth and sporulation of Aspergillus niger.		Stotzky and Schenk, 1976
Fungi	Saccharomyces Cerevisiae CR1	control citrus black spot disease	fermentation processes	Toffano et al. 2017
Fungi	Saccharomyces Cerevisiae Y1001	n/a		Bruce et al., 2004
Fungi	Thielaviopsis Basicola	Enhanced growth and sporulation of Pestalotia rhododendri at low concentrations. Inhibited growth and sporulation of Aspergillus niger.		Stotzky and Schenk, 1976
Fungi	Tuber Aestivum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Brumale	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Melanosporum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003
Fungi	Tuber Borchii		T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al., 2007b

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
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	Trichodema Pseudokoningii	Low medium	GC/MS
Fungi	Trichodema Viride	Low medium	GC/MS
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	Escherichia Coli	Milk	HS-SPME/GC-MS
Bacteria	Leuconostoc Citreum CIRM1455	curd-based broth medium	GC/MS	Yes
Bacteria	Paenibacillus Polymyxa E681	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Serratia Spp. B2675	n/a	n/a
Bacteria	Serratia Spp. B675	n/a	n/a
Bacteria	Staphylococcus Aureus	Milk	HS-SPME/GC-MS
Bacteria	Streptococcus Dysgalactiae	Milk	HS-SPME/GC-MS
Bacteria	Streptococcus Uberis	Milk	HS-SPME/GC-MS
Fungi	Ascocoryne Sarcoides NRRL 50072	Minimal medium	PTR-MS and SPME GC-MS
Fungi	Candida Shehatae	yeast malt agar	SPME, GC-MS	yes
Fungi	Ceratocystis Fagacearum			no
Fungi	Ceratocystis Sp.	n/a	n/a
Fungi	Dipodascus Aggregatus	n/a	n/a
Fungi	Geotrichum Candidum	medium 863	SPME-GC-MS	yes
Fungi	Muscodor Crispans	potato dextrose agar	SPME-GC-MS
Fungi	Neurospora Sitophila ATCC 46892	Malt extract	Headspace/gas chromatography
Fungi	Neurospora Sp.	potato dextrose agar	dynamic headspace/gas chromatography
Fungi	Penicillium Commune Pitt	MEA	GC/MS
Fungi	Penicillium Digitatum	malt extract agar with 0.5-1.0% acetic acid	TenaxGC,Chromosorb,HS-SPME, GC-MS	no
Fungi	Pichia Anomala	malt extract agar with 0.5-1.0% acetic acid	TenaxGC,Chromosorb,HS-SPME, GC-MS	no
Fungi	Saccharomyces Cerevisiae	n/a	n/a
Fungi	Saccharomyces Cerevisiae CR1	YEPDA	GC/MS	no
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
Fungi	Thielaviopsis Basicola	n/a	n/a
Fungi	Tuber Aestivum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Brumale	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Melanosporum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Fungi	Tuber Borchii			Yes

Heptan-2-ol

Mass-Spectra

Compound Details

Synonymous names

Methylpentylcarbinol

Amylmethylcarbinol

CETWDUZRCINIHU-UHFFFAOYSA-N

Methyl pentyl carbinol

Amyl methyl carbinol

sec-Heptanol

Methyl amyl carbinol

2-Hydroxyheptane

1-Methylhexanol

s-Heptyl alcohol

AC1L1WCW

2-HEPTANOL

Heptanol-2

2 Heptanol

2-Heptyl alcohol

ACMC-20apgw

PubChem3094

2-Heptanol, analytical standard

ACMC-1AN3H

AC1Q76O0

KSC184S5D

Heptan-2-ol

NSC2220

SCHEMBL22896

CTK0I4951

Heptyl alcohol, sec-

CHEMBL449522

WLN: QY5&1

NSC88869

OR10120

RL04027

STR03657

n-Heptan-2-ol

NSC 2220

CH3(CH2)4CHOHCH3

NSC-2220

DTXSID1047158

LS-2782

2-Heptanol (natural)

LP083967

AK106236

CHEBI:88815

A832694

A832695

TRA0046355

NSC-88869

ANW-32046

SC-81258

AN-21354

2-Heptanol, >=97%

TRA0000034

DSSTox_GSID_47158

MFCD00004587

2-Heptanol, 98%

DSSTox_CID_27158

ACN-S002393

LMFA05000615

DSSTox_RID_82159

AI3-11263

RT-000373

KB-171972

AKOS009156443

J-509556

I14-4186

I14-4185

S14-1137

BRN 1719088

FT-0612483

FT-0605316

FT-0605144

FEMA No. 3288

I14-10602

Tox21_302517

543-49-7

2-Heptanol, >=97%, FG

NCGC00256893-01

2-Heptanol, (R)-

CAS-543-49-7

EINECS 208-844-3

52390-72-4

28929-85-3

(+/-)-2-Heptanol

MolPort-001-759-307

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

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

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

IUPAC name

heptan-2-ol

SMILES

CCCCCC(C)O

Inchi

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

Formula

C₇H₁₆O

PubChem ID

10976

Molweight

116.204

LogP

2.11

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohol alcohols

mVOC Specific Details

MS-Links

1D-NMR-Links

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	Leuconostoc Citreum CIRM1455	na	goat cheese whey	PogaÄiÄ‡ et al., 2016
Bacteria	Paenibacillus Polymyxa Sb3-1		collection TU Graz	Rybakova et al. 2017
Bacteria	Paenibacillus Sp. P4	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al., 2014
Bacteria	Pedobacter Sp. V48	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al., 2014
Bacteria	Serratia Plymuthica PRI-2C	na	maize rhizosphere, Netherlands	Garbeva et al., 2014
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	Phoma Sp. GS8-3	na	na	Naznin et al., 2014
Fungi	Rhizopus Stolonifer NRRL 54667	n/a		Beck et al., 2012

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	Leuconostoc Citreum CIRM1455	curd-based broth medium	GC/MS	Yes
Bacteria	Paenibacillus Polymyxa Sb3-1		GC-MS / SPME	no
Bacteria	Paenibacillus Sp. P4	sand containing artificial root exudates	GC/MS	No
Bacteria	Pedobacter Sp. V48	sand containing artificial root exudates	GC/MS	No
Bacteria	Serratia Plymuthica PRI-2C	sand containing artificial root exudates	GC/MS	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	Penicillium Glabrum NRRL 766	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Phoma Sp. GS8-3	na	SPME-GC/MS	No
Fungi	Rhizopus Stolonifer NRRL 54667	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS

Nonan-2-ol

Mass-Spectra

Compound Details

Synonymous names

Methylheptylcarbinol

Heptylmethylcarbinol

Methyloctanol

NGDNVOAEIVQRFH-UHFFFAOYSA-N

Methyl heptyl carbinol

Heptyl methyl carbinol

sec-Nonanol

2-hydroxynonane

AC1L1ZFX

ACMC-1BCWZ

2-NONANOL

2-Nonyl Alcohol

ACMC-20apgn

AC1Q77CI

NONAN-2-OL

NSC9481

N0334

CTK1J6430

CHEMBL454517

SCHEMBL162308

1-Methyl-1-octanol

n-Nonan-2-ol

LP103580

NSC 9481

2-Nonanol (natural)

NSC-9481

Nonanol-(2)

OR011068

SBB008521

AK126497

CHEBI:78304

TL8004308

2-Nonanol, >=97%

ANW-34436

AN-22051

ST2419753

2-Nonanol, 99%

LMFA05000619

MFCD00004593

RTR-021649

TR-021649

KB-259060

AI3-37210

AKOS009157271

FT-0626937

FEMA No. 3315

I14-49247

628-99-9

MCULE-5218382339

EINECS 211-065-1

74683-66-2

65572-87-4

IUPAC name

nonan-2-ol

SMILES

CCCCCCCC(C)O

Inchi

InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3

Formula

C₉H₂₀O

PubChem ID

12367

Molweight

144.258

LogP

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols

mVOC Specific Details

MS-Links

MS-MS Spectrum 177925

MS-MS Spectrum 110288

MS-MS Spectrum 110287

MS-MS Spectrum 177924

MS-MS Spectrum 110286

MS-MS Spectrum 177926

1D-NMR-Links

1D NMR Spectrum 4218

1D NMR Spectrum 3938

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Leuconostoc Citreum CIRM1455	na	goat cheese whey	PogaÄiÄ‡ et al., 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Leuconostoc Citreum CIRM1455	curd-based broth medium	GC/MS	Yes

Results for: Species: Leuconostoc citreum CIRM1455 Signature

Butan-1-ol

Compound Details

mVOC Specific Details

Ethyl Acetate

Compound Details

mVOC Specific Details

Heptan-2-ol

Compound Details

mVOC Specific Details

Nonan-2-ol

Compound Details

mVOC Specific Details

Results for:
Species: Leuconostoc citreum CIRM1455

Signature