Results for:
Species: cyanobacteria

Signature

Butan-2-one

Mass-Spectra

Compound Details

Synonymous names

Aethylmethylketon

Ethylmethylcetone

Ethylmethylketon

ethylmethylketone

Methylethylketone

Metiletilchetone

Metyloetyloketon

Methylpropanone

Metiletilcetona

methylacetone

Butanone

ethyl methylketone

ethylmathyl ketone

ethylmethyl ketone

methyl ethylketone

methyl-ethylketone

Methylethyl ketone

methylethyl-ketone

Oxobutane

ZWEHNKRNPOVVGH-UHFFFAOYSA-N

Butanon

Meetco

Methyl acetone

MEK

Ethyl methyl cetone

Ethyl methyl ketone

ethyl-methyl ketone

methyl ethyl cetone

METHYL ETHYL KETONE

methyl-ethyl ketone

methyl-ethyl-ketone

Metyl ethyl ketone

n-butanone

AC1L1MTM

Aethylmethylketon [German]

Ethylmethylcetone [French]

Metiletilcetona [Spanish]

Metiletilchetone [Italian]

Metyloetyloketon [Polish]

2-Butanone

2-Oxobutane

3-Butanone

Butanone 2

Ethylmethylketon [Dutch]

2-butanal

2-butanon

6PT9KLV9IO

C2H5COCH3

Ethyl- a -Chloropropionamide

ethyl(methyl) ketone

Ketone, ethyl methyl

Ketone, methyl ethyl

Methyl Ethyl Ketone Reagent Grade ACS

methyl(ethyl) ketone

2-Butanone, analytical standard

UNII-6PT9KLV9IO

2 -butanone

2- butanone

AC1Q2S03

AC1Q2S04

Acetone, methyl-

Butan-2-one

butane-2-one

Ethyl methyl ketone or methyl ethyl ketone

HSDB 99

KSC377S9D

CHEMBL15849

Methyl ethyl ketone, ACS reagent

UN1193

ASTM-D740

CTK2H7991

E0140

HMDB00474

Ethyl methyl cetone [French]

Methyl Ethyl Ketone, pharmaceutical secondary standard; traceable to USP

RP18311

2-Butanone, HPLC Grade

C02845

CCRIS 2051

RCRA waste number U159

ZINC901514

BBL011450

Butanone 2 [French]

DTXSID3021516

LS-1761

OR034250

OR129517

OR129518

OR192028

OR225680

OR280101

STL146562

UN 1193

ZB015288

A839534

CHEBI:28398

DSSTox_CID_1516

Methyl Ethyl Ketone - Mil Spec

AN-42129

BP-30009

CJ-04546

DSSTox_GSID_21516

BB_SC-6989

BUTYL, 3-OXO-

Caswell No. 569

DSSTox_RID_76193

LMFA12000043

Methyl ethyl ketone, United States Pharmacopeia (USP) Reference Standard

MFCD00011648

ZINC00901514

AI3-07540

KB-169162

RTR-025185

TR-025185

AKOS000118991

EPA Pesticide Chemical Code 044103

ghl.PD_Mitscher_leg0.417

I14-4164

RCRA waste no. U159

FEMA No. 2170

FT-0628728

FT-0634386

78-93-3

2-Butanone, technical grade, 99%

Tox21_200041

2-Butanone, LR, >=99%

CAS-78-93-3

PROPYL, 1-METHYL-2-OXO-

MCULE-8276670748

NCGC00090973-01

NCGC00090973-02

NCGC00257595-01

2-Butanone, 97% 1L

2-Butanone, ReagentPlus(R), >=99%

EINECS 201-159-0

2-Butanone, natural, >=99%, FG

AI3-07540 (USDA)

135311-02-3

2-Butanone, ACS reagent, >=99.0%

2-Butanone, AR, >=99.5%

2-Butanone, for HPLC, >=99.7%

2-Butanone, JIS special grade, >=99.0%

5793-EP2270114A1

5793-EP2280005A1

5793-EP2281817A1

5793-EP2289879A1

5793-EP2289884A1

5793-EP2289897A1

5793-EP2292601A1

5793-EP2292602A1

5793-EP2293650A1

5793-EP2298739A1

5793-EP2298746A1

5793-EP2298771A2

5793-EP2298772A1

5793-EP2301922A1

5793-EP2305658A1

5793-EP2305667A2

5793-EP2308839A1

5793-EP2371805A1

MolPort-001-783-785

2-Butanone, SAJ first grade, >=99.0%

15136-EP2270004A1

15136-EP2270114A1

15136-EP2272813A2

15136-EP2272817A1

15136-EP2272832A1

15136-EP2272841A1

15136-EP2275395A2

15136-EP2275401A1

15136-EP2277874A1

15136-EP2289879A1

15136-EP2289893A1

15136-EP2295407A1

15136-EP2295425A1

15136-EP2295426A1

15136-EP2295427A1

15136-EP2298735A1

15136-EP2298736A1

15136-EP2298761A1

15136-EP2305642A2

15136-EP2305652A2

15136-EP2305687A1

15136-EP2308864A1

15136-EP2308877A1

15136-EP2311830A1

15136-EP2314590A1

15136-EP2316832A1

15136-EP2316833A1

15136-EP2371808A1

15136-EP2371831A1

15136-EP2374454A1

15136-EP2377842A1

15249-EP2270000A1

15249-EP2281810A1

15249-EP2286811A1

15249-EP2289897A1

15249-EP2298735A1

15249-EP2305647A1

15249-EP2305688A1

15249-EP2311830A1

15249-EP2316832A1

15249-EP2316833A1

18726-EP2289879A1

18726-EP2314576A1

23079-EP2275424A1

23079-EP2311832A1

23079-EP2311833A1

23079-EP2314591A1

26070-EP2269986A1

26070-EP2269995A1

26070-EP2270000A1

26070-EP2270009A1

26070-EP2270113A1

26070-EP2272822A1

26070-EP2272827A1

26070-EP2272832A1

26070-EP2272849A1

26070-EP2272935A1

26070-EP2274983A1

26070-EP2275407A1

26070-EP2275411A2

26070-EP2275423A1

26070-EP2275469A1

26070-EP2277866A1

26070-EP2277878A1

26070-EP2281812A1

26070-EP2281821A1

26070-EP2284146A2

26070-EP2284147A2

26070-EP2284149A1

26070-EP2284165A1

26070-EP2284174A1

26070-EP2286811A1

26070-EP2287154A1

26070-EP2287940A1

26070-EP2289868A1

26070-EP2289879A1

26070-EP2289885A1

26070-EP2289965A1

26070-EP2292592A1

26070-EP2292593A2

26070-EP2292597A1

26070-EP2292609A1

26070-EP2295423A1

26070-EP2295430A2

26070-EP2295431A2

26070-EP2295438A1

26070-EP2298729A1

26070-EP2298753A1

26070-EP2298763A1

26070-EP2298767A1

26070-EP2298828A1

26070-EP2299326A1

26070-EP2301918A1

26070-EP2301920A1

26070-EP2301924A1

26070-EP2301983A1

26070-EP2302003A1

26070-EP2305636A1

26070-EP2305642A2

26070-EP2305649A1

26070-EP2305650A1

26070-EP2305667A2

26070-EP2305676A1

26070-EP2305685A1

26070-EP2305686A1

26070-EP2308510A1

26070-EP2308562A2

26070-EP2308828A2

26070-EP2308838A1

26070-EP2308857A1

26070-EP2308858A1

26070-EP2308865A1

26070-EP2308926A1

26070-EP2309564A1

26070-EP2309584A1

26070-EP2311801A1

26070-EP2311802A1

26070-EP2311803A1

26070-EP2311815A1

26070-EP2311816A1

26070-EP2311817A1

26070-EP2314558A1

26070-EP2314577A1

26070-EP2314587A1

26070-EP2371797A1

26070-EP2371798A1

26070-EP2371800A1

26070-EP2371804A1

26070-EP2371808A1

26070-EP2371811A2

26070-EP2371814A1

26070-EP2374533A1

26070-EP2374538A1

26070-EP2374895A1

26070-EP2377845A1

26070-EP2380568A1

26070-EP2380873A1

28325-EP2270000A1

28325-EP2270008A1

28325-EP2275102A1

28325-EP2275423A1

28325-EP2277877A1

28325-EP2289879A1

28325-EP2289885A1

28325-EP2289897A1

28325-EP2292593A2

28325-EP2292617A1

28325-EP2298768A1

28325-EP2307364A1

28325-EP2308861A1

28325-EP2308865A1

28325-EP2310373A1

28325-EP2311808A1

28325-EP2311829A1

28325-EP2311840A1

28325-EP2314577A1

28325-EP2371797A1

28325-EP2371798A1

28325-EP2371800A1

28325-EP2371804A1

28325-EP2371808A1

89669-EP2277868A1

89669-EP2277869A1

89669-EP2277870A1

89669-EP2281861A2

89669-EP2292608A1

89669-EP2305033A1

113739-EP2270000A1

113739-EP2272843A1

113739-EP2272849A1

113739-EP2281817A1

113739-EP2284169A1

113739-EP2287161A1

113739-EP2287162A1

113739-EP2289877A1

113739-EP2292618A1

113739-EP2295406A1

113739-EP2298772A1

138199-EP2292592A1

138199-EP2292595A1

2-Butanone, >=99.5%, FCC, FG

2-Butanone, puriss., >=99% (GC)

Ethyl methyl ketone or methyl ethyl ketone [UN1193] [Flammable liquid]

2-Butanone, HPLC grade, for HPLC, >=99.5%

Ethyl methyl ketone or methyl ethyl ketone [UN1193] [Flammable liquid]

InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H

2-Butanone solution, certified reference material, 2000 mug/mL in methanol: water (9:1)

2-Butanone, 5000 mug/mL in methanol: water (9:1), analytical standard

2-Butanone, puriss., ACS reagent, reag. Ph. Eur., 99.5%

2-Butanone, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.5% (GC)

IUPAC name

butan-2-one

SMILES

CCC(=O)C

Inchi

InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3

Formula

CH₃COCH₂CH₃

PubChem ID

6569

Molweight

72.107

LogP

0.81

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones

mVOC Specific Details

Volatilization

The Henry's Law constant for methyl ethyl ketone is 4.67X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that methyl ethyl ketone is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 18 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 8.2 days(SRC). Methyl ethyl ketone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Methyl ethyl ketone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 90.6 mm Hg(3). The volatilization half-life of methyl ethyl ketone from silt and sandy loams was measured as 4.9 days(4).
Literature: (1) Ji C, Evans EM; Environ Toxicol Chem 26(2): 231-236 (2007) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Alarie Y et al; Toxicol Appl Pharmacol 134: 92-99 (1995) (4) Anderson TA et al; J Environ Qual 20: 420-24 (1991)

Soil Adsorption

Measured Koc values of 29 and 34 were obtained for methyl ethyl ketone in a silt loam and sandy loam soil respectively(1). A measured Koc value of 3.55 has also been reported(2). According to a classification scheme(3), these Koc values suggest that methyl ethyl ketone is expected to have very high mobility in soil(SRC).
Literature: (1) Walton BT et al; J Environ Qual 21: 552-58 (1992) (2) ATSDR; Toxicological Profile for 2-Butanone. Atlanta, GA: Agency for Toxic Substances and Disease Registry, US Public Health Service (1992). Available from, as of Dec 8, 2014: http://www.atsdr.cdc.gov/toxprofiles/index.asp (3) Swann RL et al; Res Rev 85: 23 (1983)

Vapor Pressure

Pressure	Reference
90.6 mm Hg at 25 deg C	Alarie Y et al; Toxicol Appl Pharmacol 134: 92-99 (1995)

MS-Links

MS-MS Spectrum 4086 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 19963

MS-MS Spectrum 694 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 19962

MS-MS Spectrum 692 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 4088 - EI-B (HITACHI M-80) Positive

MS-MS Spectrum 22254

MS-MS Spectrum 20703

MS-MS Spectrum 19961

MS-MS Spectrum 4087 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 20702

MS-MS Spectrum 693 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

1D-NMR-Links

1D NMR Spectrum 2643 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 1387 - Varian 500 MHz 1H NMR

1D NMR Spectrum 3330 - NEVA 15.09 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	AMI 386	na	breathing zone of a waste collection worker	Wilkins, 1996
Bacteria	Bacillus Amyloliquefaciens IN937a	n/a		Lee et al., 2012
Bacteria	Bacillus Cereus YMF3Â·00019	na	na	Su et al., 2016
Bacteria	Bacillus Subtilis GB03	n/a		Lee et al., 2012
Bacteria	Brevibacterium Epidermidis YMF3Â·00155	na	na	Su et al., 2016
Bacteria	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Coagulase Negative Staphylococci		milk of cows	Hettinga et al 2010
Bacteria	Escherichia Coli		National collection of type cultures (NCTC) UK	Tait et al., 2014
Bacteria	Klebsiella Pneumoniae		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Lactobacillus Casei		fermented milk	Gallegos et al. 2017
Bacteria	Lactobacillus Lactis Subsp. Cremoris		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Lactobacillus Lactis Subsp. Lactis		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Lactobacillus Paracasei Subsp Paracasei		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Lactobacillus Sakei CIRM467T	na	Sake starter	PogaÄiÄ‡ et al., 2016
Bacteria	Paenibacillus Polymyxa E681	n/a		Lee et al., 2012
Bacteria	Proteus Penneri YMF3Â·00016	na	na	Su et al., 2016
Bacteria	Proteus Vulgaris Sp.	na	na	Su et al., 2016
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	na	na	Su et al., 2016
Bacteria	Saccharomonospora Rectivirgula DSM 43113	na	soil	Wilkins, 1996
Bacteria	Saccharomonospora Viridis DSM 43017	na	soil	Wilkins, 1996
Bacteria	Salmonella Enterica	n/a		Bunge et al., 2008
Bacteria	Serratia Spp. B2675	n/a		Bruce et al., 2004
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Bacteria	Staphylococcus Aureus		milk of cows	Hettinga et al 2010
Bacteria	Streptococcus Dysgalactiae		milk of cows	Hettinga et al 2010
Bacteria	Streptococcus Uberis		milk of cows	Hettinga et al 2010
Bacteria	Thermoactinomyces Vulgaris DSM 43016	na	soil	Wilkins, 1996
Bacteria	Thermomonospora Fusca DSM 43792	na	soil	Wilkins, 1996
Fungi	Candida Tropicalis	n/a		Bunge et al., 2008
Fungi	Muscodor Crispans	n/a		Mitchell et al., 2010
Fungi	Paecilomyces Variotii Bain	na	compost, soils, food products	Sunesson et al., 1995
Fungi	Penicillium Commune Pitt	na	in dry-cured meat products, cheese	Sunesson et al., 1995
Fungi	Phialophora Fastigiata Conant	na	na	Sunesson et al., 1995
Fungi	Phoma Sp.	n/a		Strobel et al., 2014
Fungi	Saccharomyces Cerevisiae Y1001	n/a		Bruce et al., 2004
Fungi	Trichodema Pseudokoningii	n/a		Wheatley et al., 1997
Fungi	Trichodema Viride	n/a		Wheatley et al., 1997
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	Tuber Uncinatum	n/a	France, Italy, Switzerland, the UK, Austria, Romania, and Hungary	Splivallo et al., 2012
Bacteria	Achromobacter Xylosoxidans AF411019	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Arthrobacter Nicotianae JQ071518	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Mycobacterium Bovis	n/a		MCNerney et al., 2017
Bacteria	Wautersiella Falsenii AM238687	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Cyanobacteria	As part of a multicomponent odour it is also an attractant for the freshwater nematode Bursilla monhystera.		Schulz and Dickschat, 2007
Bacteria	Pseudomonas Perolens ATCC 10757	na	sterile fish muscle (Sebastes melanops)	Miller et al., 1973
Fungi	Tuber Aestivum	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Brumale	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Melanosporum	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Mesentericum	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Panniferum	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	AMI 386	Nutrient agar CM3 + 50mg/l actidione	GC/MS
Bacteria	Bacillus Amyloliquefaciens IN937a	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Bacillus Cereus YMF3Â·00019	LB medium	SPME-GC/MS	No
Bacteria	Bacillus Subtilis GB03	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Brevibacterium Epidermidis YMF3Â·00155	LB medium	SPME-GC/MS	No
Bacteria	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Coagulase Negative Staphylococci		GCMS DSQ	no
Bacteria	Escherichia Coli	milk samples	GC-MS(BPX-5)	no
Bacteria	Klebsiella Pneumoniae	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Lactobacillus Casei	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Lactis Subsp. Cremoris	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Lactis Subsp. Lactis	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Paracasei Subsp Paracasei	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Sakei CIRM467T	curd-based broth medium	GC/MS	Yes
Bacteria	Paenibacillus Polymyxa E681	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Proteus Penneri YMF3Â·00016	LB medium	SPME-GC/MS	No
Bacteria	Proteus Vulgaris Sp.	LB medium	SPME-GC/MS	No
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	LB medium	SPME-GC/MS	No
Bacteria	Saccharomonospora Rectivirgula DSM 43113	Nutrient agar CM3	GC/MS
Bacteria	Saccharomonospora Viridis DSM 43017	Nutrient agar CM3	GC/MS
Bacteria	Salmonella Enterica	n/a	n/a
Bacteria	Serratia Spp. B2675	n/a	n/a
Bacteria	Serratia Spp. B675	n/a	n/a
Bacteria	Staphylococcus Aureus		GCMS DSQ	no
Bacteria	Streptococcus Dysgalactiae		GCMS DSQ	no
Bacteria	Streptococcus Uberis		GCMS DSQ	no
Bacteria	Thermoactinomyces Vulgaris DSM 43016	Nutrient agar CM3	GC/MS
Bacteria	Thermomonospora Fusca DSM 43792	Nutrient agar CM3	GC/MS
Fungi	Candida Tropicalis	n/a	n/a
Fungi	Muscodor Crispans	potato dextrose agar	SPME-GC-MS
Fungi	Paecilomyces Variotii Bain	DG18	GC/MS
Fungi	Penicillium Commune Pitt	DG18	GC/MS
Fungi	Phialophora Fastigiata Conant	DG18	GC/MS
Fungi	Phoma Sp.	n/a	Solid phase microextraction (SPME)
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
Fungi	Trichodema Pseudokoningii	Low medium	GC/MS
Fungi	Trichodema Viride	Malt extract/Low medium	GC/MS
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	Tuber Uncinatum	n/a	SPME-GC-MS
Bacteria	Achromobacter Xylosoxidans AF411019	LB liquid	SPME-GC/MS
Bacteria	Arthrobacter Nicotianae JQ071518	LB liquid	SPME-GC/MS
Bacteria	Mycobacterium Bovis	Loewenstein-Jensen media	Headspace analyze / SIFT-MS and TD-GC-MS.
Bacteria	Wautersiella Falsenii AM238687	LB liquid	SPME-GC/MS
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Pseudomonas Perolens ATCC 10757	Trypticase soil agar (BBL)	GC/MS
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	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Mesentericum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Panniferum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)

1,3-benzothiazole

Mass-Spectra

Compound Details

Synonymous names

Benzosulfonazole

benzothiazol

BENZOTHIAZOLE

benzthiazole

IOJUPLGTWVMSFF-UHFFFAOYSA-N

Benzothiazole, analytical standard

BOT

Vangard BT

BENZO[D]THIAZOLE

benzo[d]thiazol

AC1L1OA4

Benzothiazole, 96%

SCHEMBL8430

1,3-Benzothiazole

KSC486M5N

NSC8040

B0092

CTK3I6656

G5BW2593EP

W9729

ZINC19726

1,3-Benzothiazole #

ACMC-209rv5

CHEMBL510309

RP20214

1-Thia-3-azaindene

CCRIS 7893

HSDB 2796

UNII-G5BW2593EP

AC-3297

AK105881

Benzothiazole, >=96%, FG

DTXSID7024586

FEMA Number 3256

HE020667

HE419098

Jsp004380

LS-1973

MP-2108

NSC 8040

NSC-8040

SBB058513

SCHEMBL9304593

STL268890

ZB000761

CHEBI:45993

DSSTox_CID_4586

O-2857

AJ-08402

AK-72791

AN-13114

ANW-40383

BR-72791

CJ-00148

DSSTox_GSID_24586

KB-47702

SC-18067

ST2412661

TL8005981

TRA0008463

USAF EK-4812

BDBM50444460

DSSTox_RID_77458

MFCD00005775

ZINC00019726

AI3-05742

DB-057562

RTR-029662

ST51023425

TR-029662

AKOS000120178

Epitope ID:138946

I01-0420

Q-100900

WLN: T56 BN DSJ

BRN 0109468

FEMA No. 3256

FT-0622731

FT-0660763

FT-0689534

MLS001050134

SMR001216577

95-16-9

Tox21_201853

Tox21_303232

Benzothiazole, Vetec(TM) reagent grade, 96%

F0001-2268

Z1245735190

CAS-95-16-9

MCULE-5257468117

NCGC00091399-01

NCGC00091399-02

NCGC00257070-01

NCGC00259402-01

EINECS 202-396-2

128366-28-9

MolPort-001-779-851

11895-EP2269978A2

11895-EP2269985A2

11895-EP2269991A2

11895-EP2270010A1

11895-EP2270113A1

11895-EP2270505A1

11895-EP2272828A1

11895-EP2272832A1

11895-EP2272935A1

11895-EP2272972A1

11895-EP2272973A1

11895-EP2275105A1

11895-EP2275409A1

11895-EP2275411A2

11895-EP2276085A1

11895-EP2277858A1

11895-EP2277869A1

11895-EP2277872A1

11895-EP2280000A1

11895-EP2281563A1

11895-EP2281818A1

11895-EP2281824A1

11895-EP2284150A2

11895-EP2284151A2

11895-EP2284152A2

11895-EP2284153A2

11895-EP2284155A2

11895-EP2284156A2

11895-EP2284157A1

11895-EP2284164A2

11895-EP2284920A1

11895-EP2287140A2

11895-EP2287148A2

11895-EP2287150A2

11895-EP2287165A2

11895-EP2287166A2

11895-EP2289871A1

11895-EP2289876A1

11895-EP2292586A2

11895-EP2292590A2

11895-EP2292592A1

11895-EP2292593A2

11895-EP2292611A1

11895-EP2292620A2

11895-EP2292630A1

11895-EP2295419A2

11895-EP2295421A1

11895-EP2295433A2

11895-EP2298732A1

11895-EP2298767A1

11895-EP2298828A1

11895-EP2301534A1

11895-EP2301912A2

11895-EP2301913A1

11895-EP2301914A1

11895-EP2301916A2

11895-EP2301923A1

11895-EP2301983A1

11895-EP2302003A1

11895-EP2305219A1

11895-EP2305637A2

11895-EP2305642A2

11895-EP2305643A1

11895-EP2305651A1

11895-EP2305652A2

11895-EP2305662A1

11895-EP2305675A1

11895-EP2305695A2

11895-EP2305696A2

11895-EP2305697A2

11895-EP2305698A2

11895-EP2308510A1

11895-EP2308562A2

11895-EP2308832A1

11895-EP2308840A1

11895-EP2308849A1

11895-EP2308850A1

11895-EP2308854A1

11895-EP2308863A1

11895-EP2311451A1

11895-EP2311796A1

11895-EP2311797A1

11895-EP2311798A1

11895-EP2311799A1

11895-EP2311842A2

11895-EP2314575A1

11895-EP2314582A1

11895-EP2314587A1

11895-EP2315303A1

11895-EP2316450A1

11895-EP2316459A1

11895-EP2371810A1

11895-EP2371811A2

11895-EP2371812A1

11895-EP2372804A1

11895-EP2378585A1

29076-EP2272517A1

29076-EP2277868A1

29076-EP2277869A1

29076-EP2277870A1

29076-EP2281815A1

29076-EP2305250A1

29076-EP2305640A2

29076-EP2305671A1

29076-EP2305675A1

29076-EP2305769A2

29076-EP2311826A2

29076-EP2311842A2

62566-EP2308812A2

87422-EP2270018A1

87422-EP2298780A1

87422-EP2305689A1

AC-907/25014160

4-27-00-01069 (Beilstein Handbook Reference)

InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5

IUPAC name

1,3-benzothiazole

SMILES

C1=CC=C2C(=C1)N=CS2

Inchi

InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

Formula

C₇H₅NS

PubChem ID

7222

Molweight

135.18

LogP

2.11

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids Thiazole sulfur compounds nitrogen compounds heterocylic compounds thiazoles

mVOC Specific Details

Boiling Point

Degree	Reference
227-228 DEG C AT 765 MM HG	Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 186

Volatilization

The Henry's Law constant for benzothiazole is estimated as 3.7 X 10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that benzothiazole will volatilize slowly from water surfaces(2,SRC). 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) is estimated as approximately 114 days(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 832 days(2,SRC). Benzothiazole's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces should be slow(SRC).
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)

Soil Adsorption

The Koc of benzothiazole is estimated as approximately 295(SRC), using an experimental log Kow of 2.01(1,SRC) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that benzothiazole has moderate mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR Hydrophobic, Electronic and Stearic Constants Washington DC: Amer Chem Soc (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: 23 (1983)

MS-Links

1D-NMR-Links

1D NMR Spectrum 4002

1D NMR Spectrum 4289

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Trichodema Viride	n/a		Wheatley et al., 1997
Fungi	Trichoderma Viride (T60)	n/a	not shown	Wheatley et al., 1997
Bacteria	Chondromyces Crocatus Cm C2	n/a		Schulz et al., 2004
Bacteria	Chondromyces Crocatus Cm C5	n/a		Schulz et al., 2004
Bacteria	Alcaligenes Faecalis	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Arthrobacter Nitroguajacolius	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Bacillus Spp.	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Cyanobacteria	It has been shown to inhibit development of sclerotia of fungi.		Schulz and Dickschat, 2007
Bacteria	Lysobacter Gummosus	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Myxobacterium Spp.	It has been shown to inhibit development of sclerotia of fungi.		Schulz and Dickschat, 2007
Bacteria	Nannocystis Exedens Na EB37	n/a		Dickschat et al., 2007
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a		Dickschat et al., 2007
Bacteria	Pseudomonas Aurantiaca	Inhibition of mycelium growth and spore germination		Fernando et al., 2005
Bacteria	Pseudomonas Chlororaphis	It has been shown to inhibit development of sclerotia of fungi.		Schulz and Dickschat, 2007
Bacteria	Pseudomonas Corrugate	Inhibition of mycelium growth and spore germination		Fernando et al., 2005
Bacteria	Pseudomonas Fluorescens	Inhibition of mycelium growth and spore germination		Fernando et al., 2005
Bacteria	Pseudomonas Simiae AU	na	rhizosphere of a soybean field in the province of Rajasthan, India	Vaishnav et al., 2016
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Sporosarcina Ginsengisoli	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Stenotrophomonas Maltophilia	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2
Bacteria	Streptomyces Spp.	It has been shown to inhibit development of sclerotia of fungi.		Schulz and Dickschat, 2007
Fungi	Aspergillus Sp.			Seifert and King 1982
Fungi	Trichoderma Sp.			Nemcovic et al. 2008
Fungi	Tuber Magnatum	n/a	Italian geographical areas (Umbria, Emilia Romagna, Border region area between Emilia Romagna and Marche)	Gioacchini et al., 2008

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Trichodema Viride	Malt extract/Low medium	GC/MS
Fungi	Trichoderma Viride (T60)	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.
Bacteria	Chondromyces Crocatus Cm C2	n/a	n/a
Bacteria	Chondromyces Crocatus Cm C5	n/a	n/a
Bacteria	Alcaligenes Faecalis	n/a	n/a
Bacteria	Arthrobacter Nitroguajacolius	n/a	n/a
Bacteria	Bacillus Spp.	n/a	n/a
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Lysobacter Gummosus	n/a	n/a
Bacteria	Myxobacterium Spp.	n/a	n/a
Bacteria	Nannocystis Exedens Na EB37	n/a	n/a
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a	n/a
Bacteria	Pseudomonas Aurantiaca	n/a	n/a
Bacteria	Pseudomonas Chlororaphis	n/a	n/a
Bacteria	Pseudomonas Corrugate	n/a	n/a
Bacteria	Pseudomonas Fluorescens	n/a	n/a
Bacteria	Pseudomonas Simiae AU	Nutrient broth; King's B agar	GC/MS	No
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Sporosarcina Ginsengisoli	n/a	n/a
Bacteria	Stenotrophomonas Maltophilia	n/a	n/a
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a
Bacteria	Streptomyces Spp.	n/a	n/a
Fungi	Aspergillus Sp.			no
Fungi	Trichoderma Sp.			no
Fungi	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)

Pentan-3-one

Mass-Spectra

Compound Details

Synonymous names

Dimethylacetone

diathylketon

Diethylcetone

DIETHYLKETONE

Metacetone

Methacetone

FDPIMTJIUBPUKL-UHFFFAOYSA-N

Propione

dimethyl acetone

Ethyl propionyl

Diethyl ketone

DEK

diethylcetone(french)

Ethyl ketone

ethyl ethyl ketone

3-oxopentane

AC1L1OFJ

AC1Q2ROK

AC1Q5GYE

3-pentanon

3-PENTANONE

di-ethyl ketone

Pentanone-3

Diethylcetone [French]

UNII-Y4Y2BRI5UL component FDPIMTJIUBPUKL-UHFFFAOYSA-N

1,3-Dimethylacetone

3-Pentanone, analytical standard

9SLZ98M9NK

KSC492E6L

Pentan-3-one

3-Oxylatopentane-3-ylium

7317AF

CHEMBL45315

NSC8653

UN1156

UNII-9SLZ98M9NK

CTK3J2265

P0061

ACMC-209s6p

RP18460

HSDB 5301

WLN: 2V2

BBL027755

DTXSID6021820

NSC 8653

NSC-8653

OR034165

OR128391

OR245564

STL281851

UN 1156

(C2H5)2CO

1-pentan-3-one

3-Pentanone, >=99%

A845564

CHEBI:87755

DSSTox_CID_1820

ZINC1648158

AN-24339

ANW-40799

CJ-26591

DSSTox_GSID_21820

KB-33099

SC-75292

TRA0007787

BB_SC-6948

DSSTox_RID_76347

LMFA12000001

MFCD00009320

ZINC01648158

AI3-24337

LS-101912

RTR-030127

TR-030127

AKOS000119714

I14-4162

FT-0616299

96-22-0

Z234895377

Tox21_200677

F0001-2290

BUTYL, 1-METHYL-2-OXO-

CAS-96-22-0

3-Pentanone, for HPLC, 96%

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

MCULE-8236549739

NCGC00166068-01

NCGC00166068-02

NCGC00258231-01

EINECS 202-490-3

Diethyl ketone [UN1156] [Flammable liquid]

3-Pentanone, 99% 100ml

MolPort-001-770-065

26071-EP2314558A1

92820-EP2269986A1

92820-EP2272825A2

92820-EP2295414A1

92820-EP2305649A1

Diethyl ketone [UN1156] [Flammable liquid]

103051-EP2269986A1

103051-EP2287154A1

103051-EP2289879A1

103051-EP2298753A1

103051-EP2301918A1

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

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

IUPAC name

pentan-3-one

SMILES

CCC(=O)CC

Inchi

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

Formula

CH₃CH₂COCH₂CH₃

PubChem ID

7288

Molweight

86.134

LogP

1.51

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones Ketone

mVOC Specific Details

Volatilization

The Henry's Law constant for diethyl ketone is 5.0X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that diethyl ketone is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 19 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 8.6 days(SRC). diethyl ketone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Diethyl ketone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 37.7 mm Hg(3).
Literature: (1) Sander R; Compilation of Henry's Law constants for Inorganic and Organic Species of Potential Importance in Environmental Chemistry. (ver. 3) (1999). Available at http://www.henrys-law.org as of Aug 30, 2007. (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. NY, NY: Hemisphere Pub Corp, (1989)

Soil Adsorption

The Koc of diethyl ketone is estimated as 82(SRC), using a log Kow of 0.99(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that diethyl ketone is expected to have high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 14 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

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

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	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al., 2014
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
Bacteria	Thermomonospora Fusca DSM 43792	na	soil	Wilkins, 1996
Fungi	Cladosporium Cladosporioides Ellis	na	indoor, outdoor, on a wide range of materials	Sunesson et al., 1995
Bacteria	Actinomycetes Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Cyanobacteria	n/a		Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Collimonas Fungivorans Ter331		Headspace trapping/GC-MS
Bacteria	Collimonas Pratensis TER91	sand containing artificial root exudates	GC/MS	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
Bacteria	Thermomonospora Fusca DSM 43792	Nutrient agar CM3	GC/MS
Fungi	Cladosporium Cladosporioides Ellis	DG18	GC/MS
Bacteria	Actinomycetes Spp.	n/a	n/a
Bacteria	Cyanobacteria	n/a	n/a

Heptan-2-one

Mass-Spectra

Compound Details

Synonymous names

methylpentylketone

Butylacetone

2-heptanone_GurudeebanSatyavani

CATSNJVOTSVZJV-UHFFFAOYSA-N

Heptanone

Butyl acetone

HTX

Methyl pentyl ketone

Pentyl methyl ketone

1-Methylhexanal

Amyl methyl ketone

Amyl-methyl-cetone

Methyl amyl ketone

Methyl-amyl-cetone

Methyl-n-amylketone

2-Ketoheptane

2-Oxoheptane

2-heptanal

2-HEPTANONE

6-oxoheptyl

ACMC-1CMSN

heptanone-2

Ketone, methyl pentyl

Methyl n-pentyl ketone

n-Pentyl methyl ketone

AC1L1Q5I

Methyl n-amyl ketone

n-Amyl methyl ketone

2-Heptanone, analytical standard

Heptan-2-one

KSC175M3T

Methyl n-Amyl Ketone Reagent Grade

7785AF

CHEMBL18893

Ketone C-7

NSC7313

SCHEMBL29364

UN1110

CTK0H5639

HMDB03671

Nat. 2-Heptanone

Amyl-methyl-cetone [French]

Methyl Amyl Ketone (Fragrance Grade)

Methyl-amyl-cetone [French]

n-C5H11COCH3

RL00436

2-Heptanone (natural)

2-Heptanone(Methyl Amyl Ketone)

89VVP1B008

C08380

CCRIS 8809

CHEBI:5672

HSDB 1122

WLN: 5V1

2-OXOHEPTAN-3-YL

BBL011381

DTXSID5021916

FEMA Number 2544

Jsp000804

LP084116

LP100158

LP100159

LS-2784

NSC 7313

NSC-7313

OR034045

SBB061125

SCHEMBL1122991

STL146482

UN 1110

A802193

DSSTox_CID_1916

UNII-89VVP1B008

ZINC1531087

2-Heptanone, 98%

2-Heptanone, 99%

AN-22605

ANW-16152

CJ-05231

CJ-24088

DSSTox_GSID_21916

KB-68767

SC-19092

ACN-S002378

BB_SC-6722

BDBM50028842

DSSTox_RID_76400

LMFA12000004

MFCD00009513

ZINC01531087

AI3-01230

RTR-002152

ST51047182

TR-002152

AKOS000120708

I14-5855

J-509557

BRN 1699063

FEMA No. 2544

FT-0612484

TRA-0205300

Tox21_202164

Tox21_302935

110-43-0

MCULE-6017828463

NCGC00249180-01

NCGC00256611-01

NCGC00259713-01

CAS-110-43-0

EINECS 203-767-1

29299-43-2

2-Heptanone, natural, 98%, FG

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

2-Heptanone, 99% 100ml

MolPort-001-759-309

26073-EP2281810A1

26073-EP2289965A1

26073-EP2314558A1

n-Amyl methyl ketone [UN1110] [Flammable liquid]

4-01-00-03318 (Beilstein Handbook Reference)

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

IUPAC name

heptan-2-one

SMILES

CCCCCC(=O)C

Inchi

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

Formula

C₇H₁₄O

PubChem ID

8051

Molweight

114.188

LogP

2.14

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones Ketone

mVOC Specific Details

Volatilization

An experimental Henry's Law constant of 1.69X10-4 atm cu m/mole at 25 deg C(1) indicates that 2-heptanone is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 4.8 hours(SRC). The volatilization half- life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 6 days(SRC). 2-Heptanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Heptanone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.86 mm Hg(3).
Literature: (1) Shiu WY, Mackay, D; J Chem Eng Data 42: 27-30 (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) Riddick JA et al; Organic Solvents 4th ed. NY: Wiley Interscience (1986)

Soil Adsorption

The Koc of 2-heptonone is estimated as 280(SRC), using a log Kow of 1.98(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-heptanone is expected to have moderate mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 35 (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
3.85 mm Hg at 25 deg C	Ambrose D et al; J Chem Therm 7: 453-72 (1975)

MS-Links

MS-MS Spectrum 2342 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 179089

MS-MS Spectrum 5991 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 5992 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 179088

MS-MS Spectrum 2341 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 181413

MS-MS Spectrum 2340 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 181415

MS-MS Spectrum 179090

MS-MS Spectrum 181414

MS-MS Spectrum 5990 - EI-B (HITACHI RMU-6M) Positive

1D-NMR-Links

1D NMR Spectrum 4053

1D NMR Spectrum 1982 - Bruker 600 MHz 1H NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Staphylococcus Aureus		National collection of type cultures (NCTC) UK	Tait et al., 2014
Bacteria	Bacillus Amyloliquefaciens UCMB5113	na	na	Asari et al., 2016
Bacteria	Burkholderia Ambifaria LMG 19182	n/a	rhizosphere	Groenhagen et al., 2013
Bacteria	Calothrix Parietina PCC 6303	n/a		Hoeckelmann et al., 2004
Bacteria	Coagulase Negative Staphylococci		milk of cows	Hettinga et al 2010
Bacteria	Cyanobacteria	n/a		Hoeckelmann et al., 2004
Bacteria	Escherichia Coli	n/a		Siripatrawan et al., 2008
Bacteria	Lactobacillus Casei		fermented milk	Gallegos et al. 2017
Bacteria	Lactobacillus Paracasei Subsp Paracasei		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Lactobacillus Rhamnosus LSL 216	na	na	PogaÄiÄ‡ et al., 2016
Bacteria	Phormidium Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Proteus Vulgaris Sp.	na	na	Su et al., 2016
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	na	na	Su et al., 2016
Bacteria	Pseudomonas Chlororaphis 450	growth supressive effect on Agrobacterium tumefaciens C58 and Synechococcus sp. PCC 7942	Rhizosphere of maize, Kiev region, Ukraine	Popova et al., 2014
Bacteria	Rivularia Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Serratia Liquefaciens SM 1302	na	soil, water, plants; digestive tracts of rodents, insects, fish, humans	Schoeller et al., 1997
Bacteria	Serratia Marcescens Db11	n/a		Weise et al., 2014
Bacteria	Serratia Odorifera DSM 4582	n/a		Weise et al., 2014
Bacteria	Serratia Proteamaculans 568	n/a		Weise et al., 2014
Bacteria	Serratia Proteamaculans 94	na	spoiled meat	Popova et al., 2014
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		milk of cows	Hettinga et al 2010
Bacteria	Streptococcus Uberis		milk of cows	Hettinga 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	Ceratocystis Sp.	n/a		Stotzky and Schenk, 1976
Fungi	Chaetomium Globosum			Schleibinger et al.,2005
Fungi	Ganoderma Lucidum	na	saprophytic on deciduous trees	Ziegenbein et al., 2006
Fungi	Penicillium Glabrum NRRL 766	n/a		Beck et al., 2012
Fungi	Penicillium Sp.	n/a		Bjurman et al., 1997
Fungi	Phoma Sp. GS8-3	na	na	Naznin et al., 2014
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	Thielaviopsis Basicola	n/a		Stotzky and Schenk, 1976
Fungi	Trichoderma Atroviride	n/a		Crutcher et al., 2013
Fungi	Trichoderma Reesei	n/a		Crutcher et al., 2013
Fungi	Trichoderma Virens	n/a		Crutcher et al., 2013
Fungi	Trichoderma Viride	n/a		Hung et al., 2013
Fungi	Tuber Aestivum	na	Tarsul (as normal forest); Daix (man made orchard)	Molinier et al., 2015
Fungi	Tuber Indicum		T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al., 2007b
Bacteria	Achromobacter Xylosoxidans AF411019	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Klebsiella Pneumoniae		clinical isolate,bacteremic patients	Rees et al. 2017
Bacteria	Proteus Hauseri JN092591	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Pseudochrobactrum Saccharolyticum AM180484	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2
Bacteria	Wautersiella Falsenii AM238687	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	n/a		Weise et al., 2012
Fungi	Trichoderma Atroviride ATCC 74058	n/a		Stoppacher et al., 2010

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Staphylococcus Aureus	milk samples	GC-MS(BPX-5)	no
Bacteria	Bacillus Amyloliquefaciens UCMB5113	na	GC/MS	No
Bacteria	Burkholderia Ambifaria LMG 19182	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Calothrix Parietina PCC 6303	n/a	n/a
Bacteria	Coagulase Negative Staphylococci		GCMS DSQ	no
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Escherichia Coli	Super broth made up of tryptone, yeast, NaCl	HS-SPME/GC-MS
Bacteria	Lactobacillus Casei	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Paracasei Subsp Paracasei	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Rhamnosus LSL 216	curd-based broth medium	GC/MS	Yes
Bacteria	Phormidium Sp.	n/a	n/a
Bacteria	Proteus Vulgaris Sp.	LB medium	SPME-GC/MS	No
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	LB medium	SPME-GC/MS	No
Bacteria	Pseudomonas Chlororaphis 450	LB medium	SPME-GC/MS	No
Bacteria	Rivularia Sp.	n/a	n/a
Bacteria	Serratia Liquefaciens SM 1302	AB medium + 1% citrate	GC-FID,GC/MS
Bacteria	Serratia Marcescens Db11	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Odorifera DSM 4582	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Proteamaculans 568	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Proteamaculans 94	LB medium	SPME-GC/MS	No
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		GCMS DSQ	no
Bacteria	Streptococcus Uberis		GCMS DSQ	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	Ceratocystis Sp.	n/a	n/a
Fungi	Chaetomium Globosum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Ganoderma Lucidum	na	GC/MS	No
Fungi	Penicillium Glabrum NRRL 766	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Penicillium Sp.	n/a	n/a
Fungi	Phoma Sp. GS8-3	na	SPME-GC/MS	No
Fungi	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	No
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Fungi	Rhizopus Stolonifer NRRL 54667	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Thielaviopsis Basicola	n/a	n/a
Fungi	Trichoderma Atroviride	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Reesei	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Virens	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS
Fungi	Tuber Aestivum	na	SPME-GC/MS	No
Fungi	Tuber Indicum			Yes
Bacteria	Achromobacter Xylosoxidans AF411019	LB liquid	SPME-GC/MS
Bacteria	Klebsiella Pneumoniae	BHI, LB, MHB, TSB	SPME / GCxGC-TOFMS
Bacteria	Proteus Hauseri JN092591	LB liquid	SPME-GC/MS
Bacteria	Pseudochrobactrum Saccharolyticum AM180484	LB liquid	SPME-GC/MS
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a
Bacteria	Wautersiella Falsenii AM238687	LB liquid	SPME-GC/MS
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	NBII	Closed airflow-system/GC-MS and PTR-MS
Fungi	Trichoderma Atroviride ATCC 74058	Potato dextrose agar	HS-SPME/GC-MS

Octan-2-one

Mass-Spectra

Compound Details

Synonymous names

ZPVFWPFBNIEHGJ-UHFFFAOYSA-N

RRAHBRHPVGNOSF-UHFFFAOYSA-N

Octanone

sec-Octanone

Hexyl methyl ketone

Methyl hexyl ketone

Metyhl Hexyl Ketone

octanone-2

2-Oxooctane

2-OCTANONE

2-octanon

Methyl n-hexyl ketone

n-Hexyl methyl ketone

AC1L1Q8Z

AC1Q2VT2

AC1Q5CI1

2-Octanone, analytical standard

ACMC-1BZO5

octane-2-oxide

Octan-2-one

octan-7-one

KSC176M5B

I854

2- octanone

SCHEMBL43776

NSC5936

CHEMBL18549

NSC3712

J2G84H29AF

O0038

CTK0H6650

NE10661

n-C6H13COCH3

RP19810

UNII-J2G84H29AF

2-octanone(Methyl Hexyl Ketone)

HSDB 5545

NSC-3712

NSC 3712

BBL011429

NSC-5936

SBB060387

AK116913

LS-2999

LP003936

2-Octanone (natural)

Jsp000838

STL146536

DTXSID4021927

FEMA Number 2802

A802298

ZINC1672808

CHEBI:87434

KB-69438

CJ-06140

CJ-27197

DA-16705

TRA0044944

AJ-29261

ANW-16240

AN-22644

MFCD00009540

BB_SC-6900

ACN-S002377

ZINC01672808

LMFA12000054

BDBM50028815

TR-002225

ST51046577

ST24031492

RTR-002225

AI3-05617

AKOS005720775

J-002527

I14-5856

FT-0613243

FEMA No. 2802

BRN 0635843

EN300-20060

2-Octanone, reagent grade, 98%

2-Octanone, >=98%, FG

111-13-7

MCULE-1152821440

EINECS 203-837-1

2-Octanone, natural, 98%, FG

MolPort-001-787-588

4-01-00-03339 (Beilstein Handbook Reference)

InChI=1/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H

IUPAC name

octan-2-one

SMILES

CCCCCCC(=O)C

Inchi

InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3

Formula

C₈H₁₆O

PubChem ID

8093

Molweight

128.215

LogP

2.59

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones Ketone

mVOC Specific Details

Boiling Point

Degree	Reference
173.5	Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 14th Edition. John Wiley & Sons, Inc. New York, NY 2001., p. 737

Volatilization

The Henry's Law constant for 2-octanone was measured as 1.88X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that 2-octanone 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 5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 6 days(SRC). In water, 2-octanone had a measured volatilization flux of 40 g/min/sq m and a gas-film coefficient ratio of 0.554 at 20 deg C, indicating that volatilization from water does occur but that some attenuation of this process may be seen due to the gas-film interface(4). 2-Octanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Octanone is expected to volatilize from dry soil surfaces(SRC), based upon a vapor pressure of 1.35 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) Riddick JA et al; in Organic Solvents: Physical Properties and Methods of Purification. Techniques of Chemistry. 4th ed. NY,NY: Wiley-Interscience. 2: 352 (1986) (4) Rathbun RE, Tai DY; Chemosphere 13: 1009-23 (1984)

Soil Adsorption

The Koc of 2-octanone is estimated as 460(SRC), using a measured log Kow of 2.37(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-octanone is expected to have moderate mobility in soil(SRC).
Literature: (1) Hansch L et al; p. 49 in Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Amer Chem Soc, Washington, DC (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: 23 (1983)

Vapor Pressure

Pressure	Reference
1.35 mm Hg at 25 deg C	Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 352

MS-Links

MS-MS Spectrum 114008

MS-MS Spectrum 58147

MS-MS Spectrum 58148

MS-MS Spectrum 114007

MS-MS Spectrum 114006

MS-MS Spectrum 58146

1D-NMR-Links

1D NMR Spectrum 4060

1D NMR Spectrum 3797

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Calothrix Parietina PCC 6303	n/a		Hoeckelmann et al., 2004
Bacteria	Collimonas Fungivorans Ter331	n/a		Garbeva et al., 2013
Bacteria	Phormidium Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Rivularia Sp.	n/a		Hoeckelmann et al., 2004
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	Rhizopus Stolonifer NRRL 54667	n/a		Beck et al., 2012
Fungi	Trichoderma Viride			Hung et al., 2013
Fungi	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003
Fungi	Tuber Borchii	None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al., 2007b
Fungi	Tuber Indicum	None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al., 2007b
Fungi	Tuber Melanosporum		T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al., 2007b
Bacteria	Cyanobacterial Biofilms	n/a		Schulz and Dickschat, 2007
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	n/a		Weise et al., 2012

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Calothrix Parietina PCC 6303	n/a	n/a
Bacteria	Collimonas Fungivorans Ter331		Headspace trapping/GC-MS
Bacteria	Phormidium Sp.	n/a	n/a
Bacteria	Rivularia Sp.	n/a	n/a
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	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	Yes
Fungi	Tuber Aestivum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Fungi	Tuber Borchii	None	None	Yes
Fungi	Tuber Indicum	None	None	Yes
Fungi	Tuber Melanosporum			Yes
Bacteria	Cyanobacterial Biofilms	n/a	n/a
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	NBII	Closed airflow-system/GC-MS and PTR-MS

6-methylhept-5-en-2-one

Mass-Spectra

Compound Details

Synonymous names

Methylheptenone

UHEPJGULSIKKTP-UHFFFAOYSA-N

Sulcatone

0VT

AC1L1TZM

ACMC-1BRGW

Heptenone, methyl-

KSC495C6F

CHEMBL46340

CTK3J5162

X5960

M0252

SCHEMBL157735

NSC66569

NSC15294

ZINC896810

HSDB 5565

C07287

AK116810

Jsp000828

BBL027733

DTXSID5021629

LP088129

LS-2930

ZB015110

STK801685

OR025066

DSSTox_CID_1629

M-7412

CHEBI:16310

NSC-66569

DSSTox_GSID_21629

CJ-04497

TRA0077074

ST2412448

AN-23441

AN-22632

NSC-15294

NSC 15294

AJ-24254

LMFA12000039

ZINC00896810

MFCD00008905

DSSTox_RID_76244

BB_NC-0183

448353S93V

DB-040945

TR-002204

AI3-05639

KB-199571

RTR-002204

W-108682

AKOS006034959

BRN 1741705

FEMA No. 2707

FT-0621226

6-methylheptan-5-ene-2-one

UNII-448353S93V

2-Oxo-6-methylhept-5-ene

2-Methyl-6-oxo-2-heptene

6-Methyl-5-heptene-2-one

I14-17859

6-METHYL-5-HEPTEN-2-ONE

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

6-Methylhept-5-en-2-one

Tox21_201381

Tox21_302899

2-Methyl-2-hepten-6-one

409-02-9

110-93-0

NCGC00256420-01

NCGC00258932-01

NCGC00249039-01

MCULE-3832720881

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

CAS-110-93-0

EINECS 203-816-7

EINECS 206-990-2

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

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

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

132958-67-9

129085-68-3

MolPort-001-788-424

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

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

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

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

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

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

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

IUPAC name

6-methylhept-5-en-2-one

SMILES

CC(=CCCC(=O)C)C

Inchi

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

Formula

C₈H₁₄O

PubChem ID

9862

Molweight

126.199

LogP

2.02

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alkenes Ketones terpenes

mVOC Specific Details

Boiling Point

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

Solubility

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

MS-Links

1D-NMR-Links

Microorganisms emitting the compound

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

Method

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

2,6,6-trimethylcyclohexene-1-carbaldehyde

Mass-Spectra

Compound Details

Synonymous names

CYCLOCITRAL

MOQGCGNUWBPGTQ-UHFFFAOYSA-N

beta-Cyclocitral

b-cyclocitral

beta-Cyclocitral, analytical standard

AC1Q2EVL

2,6,6-Trimethylcyclohexenecarbaldehyde

alpha(beta)-Cyclocitral

AC1Q6A3S

AC1L1U2D

.beta.-Cyclocitral

UNII-GLL5338RMI component MOQGCGNUWBPGTQ-UHFFFAOYSA-N

beta-Cyclocitral, >=95%

SCHEMBL309759

C20425

77Y0U2X29G

OR270685

CHEMBL1952257

DTXSID7047142

OR278840

2,6,6-Trimethyl-1-cyclohexenecarboxaldehyde

ACM432257

OR021847

ZINC5766948

CHEBI:53177

UNII-77Y0U2X29G

2,6,6-trimethylcyclohex-1-enecarbaldehyde

2,6,6-Trimethylcyclohexene-1-carbaldehyde

Cyclohexenecarboxaldehyde, 2,6,6-trimethyl-

KB-47960

AN-23446

FCH1119403

DSSTox_GSID_47142

SC-21217

DSSTox_CID_27142

C-54900

DSSTox_RID_82149

MFCD00079078

ST50824363

2,6,6-trimethyl-cyclohexene-1-carboxaldehyde

ACM52844210

AI3-37227

W-202757

2,6,6-trimethyl-cyclohexene-1-carbaldehyde

AKOS022504751

FT-0665336

Tox21_302524

432-25-7

3B1-005322

2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-CARBOXALDEHYDE

MCULE-7819289735

NCGC00256741-01

2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde

2,6,6-Trimethyl-1-cyclohexene-1-carbaldehyde

2,6,6-Trimethyl-1-cyclohexen-1-carboxaldehyde

EINECS 258-219-4

EINECS 207-081-3

CAS-432-25-7

1-Formyl-2,6,6-trimethyl-1-cyclohexene

2,6,6-Trimethyl-1-cyclohexene-1-carbaldehyde #

MolPort-001-794-308

1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-

InChI=1/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H

IUPAC name

2,6,6-trimethylcyclohexene-1-carbaldehyde

SMILES

CC1=C(C(CCC1)(C)C)C=O

Inchi

InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3

Formula

C₁₀H₁₆O

PubChem ID

9895

Molweight

152.237

LogP

2.41

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Terpenes Aldehydes Alkenes

mVOC Specific Details

MS-Links

MS-MS Spectrum 157981

MS-MS Spectrum 94059

MS-MS Spectrum 157982

MS-MS Spectrum 94061

MS-MS Spectrum 94060

MS-MS Spectrum 157980

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Biofilms A (Rivularia Sp./Calothrix Parietina Community)	n/a	Hoeckelmann et al., 2004
Bacteria	Calothrix Parietina PCC 6303	n/a	Hoeckelmann et al., 2004
Bacteria	Calothrix Spp.	n/a	Schulz and Dickschat, 2007
Bacteria	Cyanobacteria	n/a	Hoeckelmann et al., 2004
Bacteria	Phormidium Sp.	n/a	Hoeckelmann et al., 2004
Bacteria	Plectonema	n/a	Schulz and Dickschat, 2007
Bacteria	Plectonema Notatum	n/a	Hoeckelmann et al., 2004
Bacteria	Plectonema Sp.	n/a	Hoeckelmann et al., 2004
Bacteria	Rivularia Sp.	n/a	Hoeckelmann et al., 2004

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Biofilms A (Rivularia Sp./Calothrix Parietina Community)	n/a	n/a
Bacteria	Calothrix Parietina PCC 6303	n/a	n/a
Bacteria	Calothrix Spp.	n/a	n/a
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Phormidium Sp.	n/a	n/a
Bacteria	Plectonema	n/a	n/a
Bacteria	Plectonema Notatum	n/a	n/a
Bacteria	Plectonema Sp.	n/a	n/a
Bacteria	Rivularia Sp.	n/a	n/a

Hexadecane

Mass-Spectra

Compound Details

Synonymous names

Hexadecane_RamanathanGurudeeban

HEXADECANE

Hexadekan

DCAYPVUWAIABOU-UHFFFAOYSA-N

hexadecan

Cetane

Zetan

Hexadecane, analytical standard

Cetan

cetyl group

n-Hexadecane

n-Cetane

AC1L1WFB

R16

Pentadecane, methyl-

HEXADECAN-2-YL

F8Z00SHP6Q

U573

Hexadecane, >=99%

KSC271E3R

NSC7334

UNII-F8Z00SHP6Q

ACMC-209lgv

S0288

QSPL 078

S0555

QSPL 116

QSPL 025

CTK1H1238

CHEMBL134994

RP27667

UNII-CI87N1IM01 component DCAYPVUWAIABOU-UHFFFAOYSA-N

Hexadecane, anhydrous, >=99%

UNII-J3N6X3YK96 component DCAYPVUWAIABOU-UHFFFAOYSA-N

HSDB 6854

CCRIS 5833

Reference Material for Flash Point Certified by The Japan Petroleum Institute, Hexadecane

LP002446

LP006564

LP092566

NSC-7334

NSC 7334

DTXSID0027195

STL453674

AK175856

DSSTox_CID_7195

CHEBI:45296

A830206

DSSTox_GSID_27195

SC-81482

CC-29261

TRA0076953

ANW-32093

LS-74826

AN-21365

UNII-FW7807707B component DCAYPVUWAIABOU-UHFFFAOYSA-N

ZINC38141452

MFCD00008998

LMFA11000577

DSSTox_RID_78343

C-28205

ST51056605

AI3-06522

DB-052582

RTR-019265

TR-019265

AKOS025212855

S14-1134

Hexadecane, ReagentPlus(R), 99%

FT-0632360

BRN 1736592

Tox21_300485

n-Hexadecane, 95% 1gal

544-76-3

Hexadecane, Vetec(TM) reagent grade, 98%

NCGC00164132-02

Hexadecane, p.a., 99%

NCGC00254306-01

NCGC00164132-01

CH3-[CH2]14-CH3

EINECS 208-878-9

CAS-544-76-3

MolPort-001-779-919

Hexadecane, purum, >=98.0% (GC)

4-01-00-00537 (Beilstein Handbook Reference)

5166841B-BF92-4A7D-8CEF-0B01B374ED0E

InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H

IUPAC name

hexadecane

SMILES

CCCCCCCCCCCCCCCC

Inchi

InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3

Formula

C₁₆H₃₄

PubChem ID

11006

Molweight

226.448

LogP

7.58

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alkanes

mVOC Specific Details

Volatilization

The Henry's Law constant for hexadecane is estimated as 21 atm-cu m/mole(SRC) derived from its vapor pressure, 0.00149 mm Hg(1), and water solubility, 2.1X10-5 mg/L(2). This Henry's Law constant indicates that hexadecane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 6 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is approximately 24 months if adsorption is considered(4). n-Hexadecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Hexadecane is not expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Dhemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. Taylor & Francis, Washington, DC (1999) (2) Coates M et al; Environ Sci Technol 19: 628-32 (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of hexadecane can be estimated to be 53,000(SRC). According to a classification scheme(2), this estimated Koc value suggests that hexadecane is expected to be immobile in soil(SRC). From the experimental value of Freundlich adsorption constants and organic carbon contents in three Canadian soils (Wendover 16.2% OC; Vaudreil 10.0% OC; Grimsby 1.0% OC)(3), Koc values can be estimated to be in the range of approximately 50-400(SRC). The experimental data of other investigators suggest that less than 20% of hexadecane from solution is adsorbed in soil, sludge and sediment(4-6). However, in all the adsorption experiments(3-6), the concentration of hexadecane solution used for the adsorption study far exceeded the aqueous solubility of hexadecane making the results questionable(SRC).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 17, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Nathwani JS, Phillips CR; Chemosphere 6: 157-62 (1977) (4) Meyers PA, Quinn JG; Nature 244: 23-4 (1973) (5) Kanatharana P, Grob RL; J Environ Sci Health A18: 59-77 (1985) (6) Lee RF; pp. 611-6 in Proc 1977 Oil Spill Conf. New Orleans, LA: American Petroleum Institute (1977)

Vapor Pressure

Pressure	Reference
0.00149 mm Hg at 25 deg C	Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1999)

MS-Links

MS-MS Spectrum 153893

MS-MS Spectrum 90677

MS-MS Spectrum 90675

MS-MS Spectrum 153892

MS-MS Spectrum 153891

MS-MS Spectrum 90676

1D-NMR-Links

1D NMR Spectrum 4177

1D NMR Spectrum 3903

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	Bacillus Megaterium USB2103	na	rhizosphere of bean plants, southern Italy	Giorgio et al., 2015
Bacteria	Bacillus Simplex	n/a		Gu et al., 2007
Bacteria	Bacillus Subtilis	n/a		Gu et al., 2007
Bacteria	Bacillus Weihenstephanensis	n/a		Gu et al., 2007
Bacteria	Cyanobacteria	n/a		Schulz and Dickschat, 2007
Bacteria	Microbacterium Oxydans	n/a		Gu et al., 2007
Bacteria	Pseudomonas Putida USB2105	na	rhizosphere of bean plants, southern Italy	Giorgio et al., 2015
Bacteria	Serratia Marcescens	n/a		Gu et al., 2007
Bacteria	Stenotrophomonas Maltophilia	n/a		Gu et al., 2007
Bacteria	Streptomyces Lateritius	n/a		Gu et al., 2007
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

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Arthrobacter Agilis UMCV2	LB medium	SPME-GC/MS	No
Bacteria	Bacillus Megaterium USB2103	King's B Agar	SPME-GC/MS	No
Bacteria	Bacillus Simplex	n/a	n/a
Bacteria	Bacillus Subtilis	n/a	n/a
Bacteria	Bacillus Weihenstephanensis	n/a	n/a
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Microbacterium Oxydans	n/a	n/a
Bacteria	Pseudomonas Putida USB2105	King's B Agar	SPME-GC/MS	No
Bacteria	Serratia Marcescens	n/a	n/a
Bacteria	Stenotrophomonas Maltophilia	n/a	n/a
Bacteria	Streptomyces Lateritius	n/a	n/a
Fungi	Fusarium Graminearum 15AcDON	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON 1001ta	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON ZFR 29	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_4	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_9	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1002t	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 11791	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1509	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 8046	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL38369	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL6394	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 15	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 37	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 51	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV 357	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 119	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 23	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 48	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_8	yeast extract sucrose agar	SPME/GC-MS

Pentane-2,3-dione

Mass-Spectra

Compound Details

Synonymous names

Acetylpropionyl

TZMFJUDUGYTVRY-UHFFFAOYSA-N

Acetyl propionyl

ethyl methyl diketone

K4WBE45SCM

Acetylpropionyl (VAN)

AC1L1Y1F

Acetyl propionyl (natural)

UNII-K4WBE45SCM

KSC160Q8B

2,3-PENTANEDIONE

2,3-Pentadione

NSC7613

ACMC-209mhh

7386AF

P0051

BDBM22765

CTK0G0880

2,3-Pentanedione, analytical standard

SCHEMBL106990

CHEMBL192809

pentane-2,3-dione

HSDB 8326

2,3-pentane-dione

Benzil-related compound, 43

CCRIS 2946

OR127960

LS-3016

DTXSID6051435

SBB061626

NSC 7613

NSC-7613

OR010865

OR205498

2,3-Pentanedione(Acetyl Propionyl)

Pentan-2,3-dione

CHEBI:52774

ZINC1683666

CJ-27763

KB-17072

TRA0097216

CJ-06348

AN-21588

ANW-33411

MFCD00009313

ZINC01683666

TR-020776

RTR-020776

ST51047633

DB-003231

I14-1196

Q-100694

AKOS009156847

BRN 1699638

FEMA No. 2841

FT-0609761

CH3C(O)C(O)C2H5

2,3-Pentanedione, 97%

600-14-6

1341-45-3

MCULE-3065014067

EINECS 209-984-8

Nat. 2.3 Pentanedione(Nat. Acetyl Propionyl)

114866-94-3

MolPort-003-928-409

2,3-Pentanedione, natural, >=96%, FG

2,3-Pentanedione, >=96%, FCC, FG

4-01-00-03660 (Beilstein Handbook Reference)

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

IUPAC name

pentane-2,3-dione

SMILES

CCC(=O)C(=O)C

Inchi

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

Formula

C₅H₈O₂

PubChem ID

11747

Molweight

100.117

LogP

1.1

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones

mVOC Specific Details

Volatilization

The Henry's Law constant for 2,3-pentanedione is estimated as 3.95X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 20 mm Hg(1), and water solubility, 6.67X10+4 mg/L(2). This Henry's Law constant indicates that 2,3-pentanedione is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 16 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 11 days(SRC). 2,3-Pentanedione's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 2,3-pentanedione from dry soil surfaces may exist based upon its vapor pressure(1).
Literature: (1) US Occupational Safety & Health Administration; Chemical Sampling Information. 2,3-Pentanedione. Available from, as of June 9, 2016 https://www.osha.gov/dts/chemicalsampling/data/CH_260240.html (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 9, 2016: http://www2.epa.gov/tsca-screening-tools (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2,3-pentanedione can be estimated to be 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2,3-pentanedione is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 9, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
2.67 kPa at 20 deg C /20.0 mm Hg at 20 deg C/	US Occupational Safety & Health Administration; Chemical Sampling Information. 2,3-Pentanedione. Available from, as of June 9, 2016 https://www.osha.gov/dts/chemicalsampling/data/CH_260240.html

MS-Links

MS-MS Spectrum 134807

MS-MS Spectrum 134805

MS-MS Spectrum 75211

MS-MS Spectrum 134806

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Lactobacillus Rhamnosus CIRM1436	na	Domiati cheese	PogaÄiÄ‡ et al., 2016
Bacteria	Cyanobacteria	n/a		Schulz and Dickschat, 2007
Bacteria	Staphylococcus Sp.	n/a		Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Lactobacillus Rhamnosus CIRM1436	curd-based broth medium	GC/MS	Yes
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Staphylococcus Sp.	n/a	n/a

Heptadecane

Mass-Spectra

Compound Details

Synonymous names

HEPTADECANE

Heptadekan

NDJKXXJCMXVBJW-UHFFFAOYSA-N

Normal-heptadecane

Heptadecane, analytical standard

n-Heptadecane

AC1L1ZIF

AC1Q2W2X

Hexadecane, methyl-

H7C0J39XUM

Heptadecane, 99%

M762

C17H36

UNII-H7C0J39XUM

S0289

CTK2F2995

UNII-J3N6X3YK96 component NDJKXXJCMXVBJW-UHFFFAOYSA-N

ARONIS020486

UNII-CI87N1IM01 component NDJKXXJCMXVBJW-UHFFFAOYSA-N

LTBB002875

n-HEPTADECANE, 99%

HSDB 8347

C01816

CHEMBL3185332

LP002411

DTXSID7047061

NSC172782

STL355860

ZINC8217397

CHEBI:16148

TL8004342

CC-32773

DSSTox_GSID_47061

ANW-42115

AN-22067

LS-74180

C-28208

MFCD00009002

LMFA11000003

UNII-FW7807707B component NDJKXXJCMXVBJW-UHFFFAOYSA-N

DSSTox_CID_27061

DSSTox_RID_82078

KB-110287

DB-054356

RTR-021679

AI3-36898

NSC-172782

TR-021679

NSC 172782

AKOS000487450

BRN 1738898

FT-0626894

TRA-0205485

I14-57459

I14-19384

Tox21_302278

629-78-7

n-Heptadecane, 99% 25g

NCGC00256101-01

MCULE-3718944215

EINECS 211-108-4

CAS-629-78-7

CH3-[CH2]15-CH3

MolPort-002-351-156

Heptadecane, purum, >=98.0% (GC)

4-01-00-00548 (Beilstein Handbook Reference)

43B472DE-3A6B-4855-8457-9D679B0D1C87

InChI=1/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H

IUPAC name

heptadecane

SMILES

CCCCCCCCCCCCCCCCC

Inchi

InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3

Formula

C₁₇H₃₆

PubChem ID

12398

Molweight

240.475

LogP

8.02

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alkanes

mVOC Specific Details

Volatilization

The Henry's Law constant for heptadecane is estimated as 3.1X10-2 atm-cu m/mole(SRC) derived from its vapor pressure, 2.28X10-4 mm Hg(1), and water solubility, 2.3X10-3 mg/L(2). This Henry's Law constant indicates that heptadecane is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(4) is estimated as 1.6 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)(4) is estimated as 6.2 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is greater than 2 years if adsorption is considered(5). Heptadecane's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Heptadecane is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) WakehamSG et al; Canadian J Fish Aquat Sci 40: 304-21 (1983) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 14, 2016: http://www2.epa.gov/tsca-screening-tools (5) US EPA; EXAMS II Computer Simulation (1987)

Solubility

In water, 2.3X10-3 mg/L at 25 deg C
Literature: Wakeham SG ET al; Canadian J Fish Aqua Sci 40: 304-21 (1983)
Literature: #Insoluble in water
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-388
Literature: #Slightly soluble in ethanol, carbon tetrachloride; soluble in ethyl ether
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-288

Soil Adsorption

The Koc of heptadecane is 2.5X10+5(1). According to a classification scheme(2), this Koc value suggests that heptadecane is expected to be immobile in soil.
Literature: (1) Wakeham SG et al; Canadian J Fish Aqua Sc 40: 304-21 (1983) (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
2.28X10-4 mm Hg at 25 deg C	Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)

MS-Links

MS-MS Spectrum 58342

MS-MS Spectrum 114255

MS-MS Spectrum 114256

MS-MS Spectrum 114257

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Megaterium USB2103	na	rhizosphere of bean plants, southern Italy	Giorgio et al., 2015
Bacteria	Calothrix Parietina PCC 6303	n/a		Hoeckelmann et al., 2004
Bacteria	Calothrix Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Cyanobacteria	n/a		Schulz and Dickschat, 2007
Bacteria	Phormidium Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Plectonema Notatum	n/a		Hoeckelmann et al., 2004
Bacteria	Plectonema Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Pseudomonas Brassicacearum USB2104	na	rhizosphere of bean plants, southern Italy	Giorgio et al., 2015
Bacteria	Pseudomonas Putida BP25	na	black pepper root	Sheoran et al., 2015
Bacteria	Pseudomonas Putida USB2105	na	rhizosphere of bean plants, southern Italy	Giorgio et al., 2015
Bacteria	Pseudomonas Simiae AU	na	rhizosphere of a soybean field in the province of Rajasthan, India	Vaishnav et al., 2016
Bacteria	Rivularia Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Tolypothrix Distorta	n/a		Hoeckelmann et al., 2004

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Megaterium USB2103	King's B Agar	SPME-GC/MS	No
Bacteria	Calothrix Parietina PCC 6303	n/a	n/a
Bacteria	Calothrix Sp.	n/a	n/a
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Phormidium Sp.	n/a	n/a
Bacteria	Plectonema Notatum	n/a	n/a
Bacteria	Plectonema Sp.	n/a	n/a
Bacteria	Pseudomonas Brassicacearum USB2104	King's B Agar	SPME-GC/MS	No
Bacteria	Pseudomonas Putida BP25	Luria Bertani Agar	Solvent extraction with dichloro methane, GC/MS	No
Bacteria	Pseudomonas Putida USB2105	King's B Agar	SPME-GC/MS	No
Bacteria	Pseudomonas Simiae AU	Nutrient broth; King's B agar	GC/MS	No
Bacteria	Rivularia Sp.	n/a	n/a
Bacteria	Tolypothrix Distorta	n/a	n/a

Decan-2-one

Mass-Spectra

Compound Details

Synonymous names

ZAJNGDIORYACQU-UHFFFAOYSA-N

METHYL OCTYL KETONE

Octyl methyl ketone

2-Decanone

ACMC-1BHWZ

Methyl n-octyl ketone

2-Decanone, analytical standard

GX543OLT0R

AC1L209A

Decan-2-one

UNII-GX543OLT0R

0702AC

CHEMBL47127

D1643

CTK2F5116

SCHEMBL103053

n-C8H17COCH3

VZ34650

DTXSID9022104

LP068921

AK113875

CHEBI:77929

ZINC2031407

A836446

DSSTox_CID_2104

CC-10373

2-Decanone, >=98%

DSSTox_GSID_22104

AX8074268

ANW-35643

KB-23510

TRA0079707

AN-47237

LS-59391

TL8004852

ST2419217

SC-88897

BDBM50409665

2-Decanone, 98%

UNII-3Z25263NT0 component ZAJNGDIORYACQU-UHFFFAOYSA-N

LMFA12000044

C-03595

MFCD00009571

ST51056583

DB-003265

TR-023078

RTR-023078

S14-1005

AKOS009158912

FT-0612135

BRN 1747463

Tox21_303799

693-54-9

NCGC00357084-01

EINECS 211-752-6

2-Decanone, 97% 5g

CAS-693-54-9

MolPort-001-787-992

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

IUPAC name

decan-2-one

SMILES

CCCCCCCCC(=O)C

Inchi

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

Formula

C₁₀H₂₀O

PubChem ID

12741

Molweight

156.269

LogP

3.47

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones Ketone

mVOC Specific Details

MS-Links

MS-MS Spectrum 133043

MS-MS Spectrum 73802

MS-MS Spectrum 133041

MS-MS Spectrum 133042

1D-NMR-Links

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 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 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 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 Phytofirmans LMG 22487	n/a		Blom et al., 2011
Bacteria	Burkholderia Pyrrocinia LMG 21822	n/a		Blom et al., 2011
Bacteria	Burkholderia Thailandensis LMG 20219	n/a		Blom et al., 2011
Bacteria	Calothrix Parietina PCC 6303	n/a		Hoeckelmann et al., 2004
Bacteria	Cellulomonas Uda	n/a		Blom et al., 2011
Bacteria	Collimonas Pratensis TER91	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al., 2014
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	Phormidium Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Pseudomonas Chlororaphis	n/a		Blom et al., 2011
Bacteria	Pseudomonas Jessenii S34	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Rivularia Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Serratia Entomophilia A1MO2	n/a		Blom et al., 2011
Bacteria	Serratia Marcescens Db11	n/a		Weise et al., 2014
Bacteria	Serratia Marcescens MG1	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica HRO-C48	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica IC14	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica PRI-2C	na	maize rhizosphere, Netherlands	Garbeva et al., 2014
Fungi	Spongiporus Leucomallellus	na	saprophytic mostly on wet, old pines	Ziegenbein et al., 2006
Bacteria	Cyanobacterial Biofilms	n/a		Schulz and Dickschat, 2007
Bacteria	Klebsiella Pneumoniae		clinical isolate,bacteremic patients	Rees et al. 2017
Bacteria	Wautersiella Falsenii AM238687	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	n/a		Weise et al., 2012

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Cereus B-569	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Andropogonis LMG 2129	LB	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	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 MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caryophylli LMG 2155	LB, 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 Fungorum LMG 16225	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Gladioli LMG 2216	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glathei LMG 14190	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 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 Kururiensis LMG 19447	LB	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	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenazinium LMG 2247	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phytofirmans LMG 22487	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Pyrrocinia LMG 21822	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Thailandensis LMG 20219	LB, 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	Calothrix Parietina PCC 6303	n/a	n/a
Bacteria	Cellulomonas Uda	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Collimonas Pratensis TER91	sand containing artificial root exudates	GC/MS	No
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	Phormidium Sp.	n/a	n/a
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 Jessenii S34	LB medium	GC/MS	Yes
Bacteria	Rivularia Sp.	n/a	n/a
Bacteria	Serratia Entomophilia A1MO2	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Marcescens Db11	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Marcescens MG1	LB, MS and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica HRO-C48	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica IC14	LB, MS and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica PRI-2C	sand containing artificial root exudates	GC/MS	No
Fungi	Spongiporus Leucomallellus	na	GC/MS	No
Bacteria	Cyanobacterial Biofilms	n/a	n/a
Bacteria	Klebsiella Pneumoniae	BHI, LB, MHB, TSB	SPME / GCxGC-TOFMS
Bacteria	Wautersiella Falsenii AM238687	LB liquid	SPME-GC/MS
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	NBII	Closed airflow-system/GC-MS and PTR-MS

6-methylheptan-2-one

Mass-Spectra

Compound Details

Synonymous names

DPLGXGDPPMLJHN-UHFFFAOYSA-N

DPLGXGDPPMLJHN-UHFFFAOYSA-

Methyl isohexyl ketone

Methyl 4-Methylpentyl Ketone

Methyl 4-methylpentyl ketone|

AC1L220C

5697AC

M0700

CTK3I7994

2-Methyl-6-heptanone

NE19956

ACMC-209ri4

NSC39665

6-Methylheptan-2-one

SCHEMBL130602

6-METHYL-2-HEPTANONE

N203Q7UI56

AK116690

OR037481

DTXSID7061302

LP022274

UNII-N203Q7UI56

ZINC1671497

6-Methyl-2-heptanone, AldrichCPR

6-methyl-heptan-2-one

AB1008387

ANW-39914

NSC-39665

NSC 39665

AJ-29215

LMFA12000041

MFCD00026527

KB-249181

TR-033116

AKOS009157571

W-109100

FT-0621212

2-Heptanone, 6-methyl-

928-68-7

MCULE-7256575819

EINECS 213-179-7

MolPort-003-913-787

InChI=1/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3

IUPAC name

6-methylheptan-2-one

SMILES

CC(C)CCCC(=O)C

Inchi

InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3

Formula

C₈H₁₆O

PubChem ID

13572

Molweight

128.215

LogP

2.43

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones ketone

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Aspergillus Vesicolor		compost	Fischer et al. 2016
Bacteria	Calothrix Parietina PCC 6303	n/a		Hoeckelmann et al., 2004
Bacteria	Cyanobacteria	n/a		Hoeckelmann et al., 2004
Bacteria	Phormidium Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Rivularia Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Streptomyces Caviscabies	n/a		Schulz and Dickschat, 2007
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	n/a		Weise 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

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Aspergillus Vesicolor	yest extract sucrose	Tenax/GC-MS	no
Bacteria	Calothrix Parietina PCC 6303	n/a	n/a
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Phormidium Sp.	n/a	n/a
Bacteria	Rivularia Sp.	n/a	n/a
Bacteria	Streptomyces Caviscabies	n/a	n/a
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	NBII	Closed airflow-system/GC-MS and PTR-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

Decan-3-one

Mass-Spectra

Compound Details

Synonymous names

XJLDYKIEURAVBW-UHFFFAOYSA-N

Ethyl heptyl ketone

3-DECANONE

Ethyl n-heptyl ketone

CBT4991PRJ

decan-3-one

AC1L220L

5762AF

UNII-CBT4991PRJ

OR6029

D1162

CTK3I7294

ACMC-209ri7

SCHEMBL105548

DTXSID2061303

SCHEMBL8643109

LP003039

CHEBI:87309

ZINC2040169

CC-14944

ANW-39917

AN-48008

3-Decanone, >=97%

ZX-AT010570

UNII-3Z25263NT0 component XJLDYKIEURAVBW-UHFFFAOYSA-N

MFCD00009554

LMFA12000156

C-03596

3-Decanone, 98%

KB-181973

RTR-038442

DB-057342

ST50410197

TR-038442

AKOS009157552

FT-0615582

I14-49872

928-80-3

3-Decanone, >=97%, FG

MCULE-3418685291

EINECS 213-183-9

IUPAC name

decan-3-one

SMILES

CCCCCCCC(=O)CC

Inchi

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

Formula

C₁₀H₂₀O

PubChem ID

13576

Molweight

156.269

LogP

3.73

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones

mVOC Specific Details

MS-Links

MS-MS Spectrum 98947

MS-MS Spectrum 98946

MS-MS Spectrum 163998

MS-MS Spectrum 164000

MS-MS Spectrum 163999

MS-MS Spectrum 98948

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Biofilms A (Rivularia Sp./Calothrix Parietina Community)	n/a		Hoeckelmann et al., 2004
Bacteria	Burkholderia Ambifaria LMG 19182	n/a	rkholderia ambifaria LMG 17828 from root and LMG 19467 from clinical.	Groenhagen et al., 2013
Bacteria	Burkholderia Ambifaria LMG 19467	n/a	rkholderia ambifaria LMG 17828 from root and LMG 19467 from clinical.	Groenhagen et al., 2013
Fungi	Fomitopsis Pinicola	na	Germany	RÃ¶secke et al., 2000
Bacteria	Cyanobacterial Biofilms	n/a		Schulz and Dickschat, 2007
Bacteria	Myxobacterium Spp.	n/a		Dickschat et al., 2004
Bacteria	Myxococcus Xanthus	n/a		Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Biofilms A (Rivularia Sp./Calothrix Parietina Community)	n/a	n/a
Bacteria	Burkholderia Ambifaria LMG 19182	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Burkholderia Ambifaria LMG 19467	Luria-Bertani medium, Malt Extract	n/a
Fungi	Fomitopsis Pinicola	na	GC/MS	No
Bacteria	Cyanobacterial Biofilms	n/a	n/a
Bacteria	Myxobacterium Spp.	n/a	n/a
Bacteria	Myxococcus Xanthus	n/a	n/a

3,4,7,7-tetramethylbicyclo[2.2.1]heptan-3-ol

Mass-Spectra

Compound Details

Synonymous names

LFYXNXGVLGKVCJ-UHFFFAOYSA-N

2-METHYLISOBORNEOL

2-methyl-isoborneol

AC1L28XX

SCHEMBL50282

ACMC-20n4fu

2-Methyl-2-bornanol

CCRIS 6593

OR116942

OR221823

PL000982

2-exo-Hydroxy-2-methyl-bornan

LS-188264

FT-0613061

2-Bornanol, 2-methyl-

2371-42-8

91278-70-5

95097-54-4

27695-81-4

18680-50-7

145164-18-7

1071630-41-5

2-Norbornanol, 1,2,7,7-tetramethyl-

3,4,7,7-tetramethylbicyclo[2.2.1]heptan-3-ol

1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol

1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol #

(1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol

Bicyclo(2.2.1)heptan-2-ol, 1,2,7,7-tetramethyl-, exo-

Bicyclo[2.2.1]heptan-2-ol, 1,2,7,7-tetramethyl-, (1S,2R,4S)-

IUPAC name

3,4,7,7-tetramethylbicyclo[2.2.1]heptan-3-ol

SMILES

CC1(C2CCC1(C(C2)(C)O)C)C

Inchi

InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3

Formula

C₁₁H₂₀O

PubChem ID

16913

Molweight

168.28

LogP

2.27

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Terpenes Bicyclo Alcohols Terpene

mVOC Specific Details

MS-Links

MS-MS Spectrum 112693

MS-MS Spectrum 50140

MS-MS Spectrum 50141

MS-MS Spectrum 50139

MS-MS Spectrum 112692

MS-MS Spectrum 112694

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Actinomycetes Spp.	n/a		Dickschat et al., 2007
Bacteria	Cyanobacteria	n/a		Dickschat et al., 2007
Bacteria	Nannocystis Exedens Na E485	n/a		Dickschat et al., 2007
Bacteria	Nannocystis Exedens Na EB37	n/a		Dickschat et al., 2007
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a		Dickschat et al., 2007
Bacteria	Streptomyces Lavendulae	n/a		Dickschat et al., 2007
Fungi	Aspergillus Niger			SchnÃ¼rer et al. 1999
Fungi	Penicillium Solitum			SchnÃ¼rer et al. 1999
Bacteria	Actinobacteria Sp.	n/a		Stahl and Parkin, 1976
Bacteria	Actinomycetes Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Biofilms A (Rivularia Sp./Calothrix Parietina Community)	n/a		Hoeckelmann et al., 2004
Bacteria	Cyanobacteria	n/a		Schulz and Dickschat, 2007
Bacteria	Oscillatoria Chalybea	n/a		Schulz and Dickschat, 2007
Bacteria	Oscillatoria Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Stigmatella Aurantiaca	n/a		Schulz and Dickschat, 2007
Bacteria	Streptomyces			Jones et al. eLife 2017;6:e21738.
Bacteria	Streptomyces Alboflavus TD-1	n/a		Wang et al., 2013
Bacteria	Streptomyces Aureofaciens ETH 13387	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Aureofaciens ETH 28832	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 Subsp. Griseus DSM 40236	na	soil	Wilkins, 1996
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 7437	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2
Bacteria	Streptomyces Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Streptomyces Spp. AMI 240	n/a		Schoeller et al., 2002
Fungi	Aspergillus Niger			Priegnitz et al. 2015
Fungi	Penicillium Polonicum	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Penicillium Sp.			Larsen and Frisvad 1995
Fungi	Streptomyces Sp.			Medsker et al. 1969

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Actinomycetes Spp.	n/a	n/a
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Nannocystis Exedens Na E485	n/a	n/a
Bacteria	Nannocystis Exedens Na EB37	n/a	n/a
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a	n/a
Bacteria	Streptomyces Lavendulae	n/a	n/a
Fungi	Aspergillus Niger	malt extract agar with 0.5-1.0% acetic acid	TenaxGC,Chromosorb,HS-SPME, GC-MS	no
Fungi	Penicillium Solitum	malt extract agar with 0.5-1.0% acetic acid	TenaxGC,Chromosorb,HS-SPME, GC-MS	no
Bacteria	Actinobacteria Sp.	n/a	n/a
Bacteria	Biofilms A (Rivularia Sp./Calothrix Parietina Community)	n/a	n/a
Bacteria	Oscillatoria Chalybea	n/a	n/a
Bacteria	Oscillatoria Sp.	n/a	n/a
Bacteria	Stigmatella Aurantiaca	n/a	n/a
Bacteria	Streptomyces	YPD agar	GCxGC-TOFMS	no
Bacteria	Streptomyces Alboflavus TD-1	Gause's synthetic medium	Headspace, solid-phase microextraction
Bacteria	Streptomyces Aureofaciens ETH 13387	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Aureofaciens ETH 28832	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Diastatochromogenes IFO 13814	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Griseus ATCC 23345	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Griseus Subsp. Griseus DSM 40236	Nutrient agar CM3	GC/MS
Bacteria	Streptomyces Hygroscopicus ATCC 27438	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Murinus DSM 40091	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Murinus NRRL 8171	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Olivaceus ETH 7437	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a
Bacteria	Streptomyces Spp.	n/a	n/a
Bacteria	Streptomyces Spp. AMI 240	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Fungi	Aspergillus Niger			no
Fungi	Penicillium Polonicum	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Penicillium Sp.			no
Fungi	Streptomyces Sp.			no

Oct-1-en-3-ol

Mass-Spectra

Compound Details

Synonymous names

Pentylvinylcarbinol

Amylvinylcarbinol

Flowtron mosquito attractant

VSMOENVRRABVKN-UHFFFAOYSA-N

Matsutake alcohol

Morillol

Matsuica alcohol

Matsuika alcohol

Mushroom alcohol

Vinyl hexanol

Vinyl pentyl carbinol

Pentyl vinyl carbinol

Vinyl amyl carbinol

Amyl vinyl carbinol

1-Vinylhexanol

AC1L2CVX

ACMC-20apfw

Matsutake alcohol [Japanese]

ACMC-1CNY7

KSC223I9P

Octen-3-ol

SCHEMBL41968

CTK1C3497

O0159

ACT05316

NSC87563

3-Hydroxy-1-octene

C14272

CCRIS 8804

OR020369

DTXSID3035214

Jsp006175

LP030603

LS-3002

WLN: QY5&1U1

CHEMBL3183573

AK164470

1-Octene-3-ol

octene-1-ol-3

CHEBI:34118

AN-18986

1-Okten-3-ol

NSC-87563

NSC 87563

SC-18002

ANW-27735

TRA0097596

DSSTox_GSID_35214

1-OCTEN-3-OL

1 Octen 3 OL

DSSTox_CID_15214

LMFA05000090

DSSTox_RID_79250

MFCD00004589

RTC-020285

DB-003193

AI3-28627

TC-020285

I14-1194

Q-100412

1-Octen-3-ol, analytical standard

EPA Pesticide Chemical Code 069037

AKOS009157412

Oct-1-ene-3-ol

I14-1157

1 -Octen-3-ol

Oct-1-en-3-ol

FEMA No. 2805

FT-0608181

BRN 1744110

Nat. 1-Octen-3-ol

Tox21_302039

n-Oct-1-en-3-ol

1-Octen-3-ol (natural)

NCGC00255686-01

1-Okten-3-ol [Czech]

3191-86-4

3391-86-4

EINECS 222-226-0

1-Octen-3-ol, 98%

50999-79-6

CAS-3391-86-4

MolPort-001-782-881

1-Octen-3-ol, natural, >=95%, FG

1-Octen-3-ol, 98% 10g

1-Octen-3-ol, >=98%, FCC, FG

IUPAC name

oct-1-en-3-ol

SMILES

CCCCCC(C=C)O

Inchi

InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3

Formula

C₈H₁₆O

PubChem ID

18827

Molweight

128.215

LogP

2.49

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols alkenes

mVOC Specific Details

MS-Links

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Biofilms A (Rivularia Sp./Calothrix Parietina Community)	n/a		Hoeckelmann et al., 2004
Bacteria	Carnobacterium Divergens 9P	n/a		Ercolini et al., 2009
Bacteria	Cyanobacteria	n/a		Hoeckelmann et al., 2004
Bacteria	Pseudomonas Fragi 25P	n/a		Ercolini et al., 2009
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009
Fungi		n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi		None	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Agaricus Bisporus	n/a		Berendsen et al., 2013
Fungi	Agaricus Bisporus A15		Sylvan, UK	Combet et al. 2009
Fungi	Armillaria Mellea	n/a		Mueller et al., 2013
Fungi	Ascocoryne Sarcoides NRRL 50072	n/a		Mallette et al. 2012
Fungi	Aspergillus Candidus		compost	Fischer et al. 2056
Fungi	Aspergillus Flavus	n/a		Stotzky and Schenk, 1976
Fungi	Aspergillus Flavus NRRL 18543	n/a		Beck et al., 2012
Fungi	Aspergillus Flavus NRRL 25347	n/a		Beck et al., 2012
Fungi	Aspergillus Flavus NRRL 3357		Japan Collection of Microorganisms at Riken Bioresource Center	Miyamoto et al. 2014
Fungi	Aspergillus Niger	n/a		Meruva et al., 2004
Fungi	Aspergillus Niger NRRL 326	n/a		Beck et al., 2012
Fungi	Aspergillus Ornatus	n/a		Meruva et al., 2004
Fungi	Aspergillus Parasiticus NRRL 5862	n/a		Beck et al., 2012
Fungi	Aspergillus Sydowii	na	na	Steiner et al., 2007
Fungi	Aspergillus Ustus			Polizzi et al., 2012
Fungi	Aspergillus Versicolor	na	na	Steiner et al., 2007
Fungi	Aspergillus Versicolor Tiraboschi	na	damp indoor environments, food products	Sunesson et al., 1995
Fungi	Aspergillus Vesicolor		compost	Fischer et al. 2056
Fungi	Boletus Edulis			Zawirksa-Wojtasiak 2004
Fungi	Coriolus Versicolor		colonized beetle	Guevara et al 2000
Fungi	Emericella Nidulans		compost	Fischer et al. 2056
Fungi	Fistulina Hepatica			Wu et al. 2005
Fungi	Fomes Fomentarius			FÃ¤ldt et al. 1999
Fungi	Fomitopsis Pinicola	na	Germany	RÃ¶secke et al., 2000
Fungi	Fusarium Spp.			Savelâ€™eva et al. 2014
Fungi	Ganoderma Adspersum		colonized beetle	Guevara et al 2000
Fungi	Gleophyllum Odoratum	na	Sachsenwald near Hamburg	RÃ¶secke et al., 2000
Fungi	Laccaria Bicolor	n/a		Mueller et al., 2013
Fungi	Lentinus Edodes			Zawirksa-Wojtasiak 2004
Fungi	Mortierella Isabellina		mor horizon of a spruce forest soil southeastern Sweden	Bengtsson et al 1991
Fungi	Neurospora Sitophila ATCC 46892	n/a		Pastore et al.,1994
Fungi	Neurospora Sp.	n/a		Pastore et al., 1994
Fungi	Paxillus Involutus MAJ	n/a		Mueller et al., 2013
Fungi	Paxillus Involutus NAU	n/a		Mueller et al., 2013
Fungi	Pencillium Chrysogenum	None	None	Meruva et al., 2004
Fungi	Penicillium Aurantiogriseum	n/a		Boerjesson et al., 1990
Fungi	Penicillium Brevicompactum		compost	Fischer et al. 2056
Fungi	Penicillium Chrysogenum	n/a		Meruva et al., 2004
Fungi	Penicillium Glabrum NRRL 766	n/a		Beck et al., 2012
Fungi	Penicillium Paneum (Conidia)	n/a		Chitarra et al., 2004
Fungi	Penicillium Polonicum			Polizzi et al., 2012
Fungi	Penicillium Spp			Kaminski et al. 1974
Fungi	Phialophora Fastigiata Conant	na	na	Sunesson et al., 1995
Fungi	Pholiota Squarrosa	n/a		Mueller et al., 2013
Fungi	Piptoporus Betulinus	na	Sachsenwald near Hamburg	RÃ¶secke et al., 2000
Fungi	Pleurotus Cystidiosus	na	na	Usami et al., 2014
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
Fungi	Pleurotus Ostreatus			Beltran-Garcia et al. 1997
Fungi	Rhizoctonia Solani AG2-2 IIIB		collection of the Sugar Beet Research Institute, Bergen op Zoom, The Netherlands	Cordovez et al. 2017
Fungi	Rhizopus Stolonifer	n/a		Meruva et al., 2004
Fungi	Rhizopus Stolonifer NRRL 54667	n/a		Beck et al., 2012
Fungi	Stropharia Rugosoannulata	n/a		Mueller et al., 2013
Fungi	Trametes Suaveolens	na	near ZachersmÃ¼hle, GÃ¶ppingen, southern Germany	RÃ¶secke et al., 2000
Fungi	Trichoderma Atroviride	n/a		Crutcher et al., 2013
Fungi	Trichoderma Atroviride ATCC 74058	n/a		Stoppacher et al., 2010
Fungi	Trichoderma Reesei	n/a		Crutcher et al., 2013
Fungi	Trichoderma Spp			Nemcovic et al. 2008
Fungi	Trichoderma Virens	n/a		Crutcher et al., 2013
Fungi	Trichoderma Viride	n/a		Mueller et al., 2013
Fungi	Tricholoma Matsutake			Murahashi S. 1938
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	Inhibit the development of Arabidopsis thaliana and modify its oxidative metabolism		Splivallo et al., 2007
Fungi	Tuber Brumale	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Excavatum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Indicum	n/a		Splivallo et al., 2007
Fungi	Tuber Indicum AM406672		Piedmont northern Italy; Yunnan and Sichuan, China	Splivallo et al. 2007
Fungi	Tuber Melanosporum	n/a		Splivallo et al., 2007
Fungi	Tuber Uncinatum	n/a	France, Italy, Switzerland, the UK, Austria, Romania, and Hungary	Splivallo et al., 2012
Fungi	Verticillium Longisporum	n/a		Mueller et al., 2013
Fungi	Verticilliumspp.			Bengtsson et al 1991
Fungi	Aspergillus Versicolor			Schleibinger et al.,2005
Fungi	Chaetomium Globosum			Schleibinger et al.,2005
Fungi	Eurotium Amstelodami			Schleibinger et al.,2005
Fungi	Penicillium Brevicompactum			Schleibinger et al.,2005
Fungi	Penicillium Sp.	n/a		Bjurman et al., 1997
Fungi	Tuber Borchii	Aroma active compound in Tuber melanosporum, Tuber aestivum syn Tuber uncinatum, Tuber himalayense, Tuber indicum and Tuber sinense	na	Splivallo and Ebeler 2015
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

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Biofilms A (Rivularia Sp./Calothrix Parietina Community)	n/a	n/a
Bacteria	Carnobacterium Divergens 9P	n/a	n/a
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Pseudomonas Fragi 25P	n/a	n/a
Bacteria	Serratia Proteamaculans 42M	n/a	n/a
Fungi		n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi		None	microextractionâ€“gas chromatographyâ€“mass spectrometry analysis (SPMEâ€“GCâ€“MS)	No
Fungi	Agaricus Bisporus
Fungi	Agaricus Bisporus A15	comkposted wheat straw	GC-MS / SPME	yes
Fungi	Armillaria Mellea	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Ascocoryne Sarcoides NRRL 50072	Minimal medium	PTR-MS and SPME GC-MS
Fungi	Aspergillus Candidus	yest extract sucrose	Tenax/GC-MS	no
Fungi	Aspergillus Flavus	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 Flavus NRRL 3357	glucose minimal medium	SPME; GC-MS	no
Fungi	Aspergillus Niger	Potato dextrose agar and tobacco products.	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Aspergillus Niger NRRL 326	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Ornatus	Potato dextrose agar and tobacco products.	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Aspergillus Parasiticus NRRL 5862	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Sydowii	na	GC/MS	No
Fungi	Aspergillus Ustus	malt extract agar (MEA), wallpaper, plasterboard	SPME/GC-MS
Fungi	Aspergillus Versicolor	na	GC/MS	No
Fungi	Aspergillus Versicolor Tiraboschi	DG18	GC/MS
Fungi	Aspergillus Vesicolor	yest extract sucrose	Tenax/GC-MS	no
Fungi	Boletus Edulis			no
Fungi	Coriolus Versicolor		steam destillation, GC-MS	no
Fungi	Emericella Nidulans	yest extract sucrose	Tenax/GC-MS	no
Fungi	Fistulina Hepatica		HRGC-MS,; DB5;ZB Wax	no
Fungi	Fomes Fomentarius			no
Fungi	Fomitopsis Pinicola	na	GC/MS	No
Fungi	Fusarium Spp.			no
Fungi	Ganoderma Adspersum		steam destillation, GC-M	no
Fungi	Gleophyllum Odoratum	na	GC/MS	No
Fungi	Laccaria Bicolor	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Lentinus Edodes			no
Fungi	Mortierella Isabellina	malt extact agar	diethyl extraction, GC-MS	no
Fungi	Neurospora Sitophila ATCC 46892	Malt extract	Headspace/gas chromatography
Fungi	Neurospora Sp.	potato dextrose agar	dynamic headspace/gas chromatography
Fungi	Paxillus Involutus MAJ	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Paxillus Involutus NAU	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Pencillium Chrysogenum	Potato dextrose agar and tobacco products.	Closedloop stripping analysis and GC/TOF-MS.	Yes
Fungi	Penicillium Aurantiogriseum	n/a	n/a
Fungi	Penicillium Brevicompactum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Chrysogenum	Potato dextrose agar and tobacco products.	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Penicillium Glabrum NRRL 766	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Penicillium Paneum (Conidia)	Malt extract medium	Headspace analysis using a Fisons Instruments autosampler HS 800 (Interscience, Breda, The Netherlands) GC/MS.
Fungi	Penicillium Polonicum	malt extract agar (MEA), wallpaper, plasterboard	SPME/GC-MS
Fungi	Penicillium Spp		gas-liquid chromatography	no
Fungi	Phialophora Fastigiata Conant	DG18	GC/MS
Fungi	Pholiota Squarrosa	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Piptoporus Betulinus	na	GC/MS	No
Fungi	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	No
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Fungi	Pleurotus Ostreatus			no
Fungi	Rhizoctonia Solani AG2-2 IIIB	Potato Dextrose Agar7	Tenax TA / TDGC-MS	yes
Fungi	Rhizopus Stolonifer	Potato dextrose agar and tobacco products.	Closedloop stripping analysis and GC/TOF-MS.
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	Trametes Suaveolens	na	GC/MS	No
Fungi	Trichoderma Atroviride	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Atroviride ATCC 74058	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Reesei	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Spp			no
Fungi	Trichoderma Virens	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Viride	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Tricholoma Matsutake			no
Fungi	Tuber Aestivum	n/a	n/a
Fungi	Tuber Borchii	n/a	n/a
Fungi	Tuber Brumale	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Excavatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Indicum	n/a	n/a
Fungi	Tuber Indicum AM406672		GC-MS	yes
Fungi	Tuber Melanosporum	n/a	n/a
Fungi	Tuber Uncinatum	n/a	SPME-GC-MS
Fungi	Verticillium Longisporum	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Verticilliumspp.			no
Fungi	Aspergillus Versicolor	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Chaetomium Globosum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Eurotium Amstelodami	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Penicillium Brevicompactum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Penicillium Sp.	n/a	n/a
Fungi	Tuber Borchii	na	SPME-GC/MS/O); GC-R	Yes
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

Hexane-2,3-dione

Mass-Spectra

Compound Details

Synonymous names

Acetylbutyryl

Hexanedione

MWVFCEVNXHTDNF-UHFFFAOYSA-N

Butyryl acetyl

Methyl propyl diketone

Acetyl butyryl

AC1L2EOQ

2,3-Hexanodione;Methyl propyl diketone;methylpropyldiketone

ACMC-20aofq

559ANR3NVS

KSC222I3D

2,3-HEXANEDIONE

2,3-hexandione

UNII-559ANR3NVS

CTK1C2431

NSC31665

SCHEMBL108066

2,3-Hexanedione, analytical standard

OR012258

OR133006

LS-2795

hexane-2,3-dione

DTXSID2047066

CHEMBL3187497

ZINC1663923

CHEBI:87583

AN-21867

TRA0051059

ACM3848246

NSC-31665

NSC 31665

KB-67324

FCH1114991

CJ-06025

CJ-26870

CC-07040

DSSTox_GSID_47066

ZINC01663923

C-00544

LMFA12000247

DSSTox_RID_82082

DSSTox_CID_27066

MFCD00009398

AI3-35989

TR-015537

RTR-015537

DB-049294

AKOS015899028

BRN 1699896

FT-0609744

FEMA No. 2558

I14-12010

Tox21_302349

NCGC00256020-01

MCULE-8267463586

3848-24-6

EINECS 223-350-8

2,3-Hexanedione, technical grade, 90%

2,3-Hexanedione, >=95%, FG

CAS-3848-24-6

MolPort-003-926-468

2,3-Hexanedione, natural, 96%, FG

IUPAC name

hexane-2,3-dione

SMILES

CCCC(=O)C(=O)C

Inchi

InChI=1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3

Formula

C₆H₁₀O₂

PubChem ID

19707

Molweight

114.144

LogP

1.54

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones

mVOC Specific Details

MS-Links

MS-MS Spectrum 153913

MS-MS Spectrum 90693

MS-MS Spectrum 153912

MS-MS Spectrum 90694

MS-MS Spectrum 90695

MS-MS Spectrum 153914

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Cyanobacteria	This compound is an attractant for the terrestrial nematode Caenorhabditis elegans. As part of a multicomponent odour it is also an attractant for the freshwater nematode Bursilla monhystera.		Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Cyanobacteria	n/a	n/a

Heptadec-1-ene

Mass-Spectra

Compound Details

Synonymous names

Hexahydroaplotaxene

heptadecen

HEPTADECENE

ADOBXTDBFNCOBN-UHFFFAOYSA-N

1-HEPTADECENE

alpha-Olefin wax

AC1L2LWJ

Heptadecene (Related)

AC1Q2W2S

heptadec-1-ene

C>10 alpha-Alkenes

ACMC-1B58L

S0347

CTK1A2786

NSC77132

LP082840

SBB008785

CHEBI:64502

1-Heptadecene, 98%

AN-21270

CC-04579

P33057D09T

NSC-77132

NSC 77132

KB-65151

Alkenes, C>10 alpha-

ZINC59201194

C-28207

MFCD00009000

LMFA11000318

AI3-36483

UNII-P33057D09T

TR-022717

DB-055053

AKOS015912747

FT-0607874

I14-47310

alpha olefins (petroleum), C10 cut

Alkenes, C>10 .alpha.-

6765-39-5

EINECS 229-825-6

EINECS 247-567-2

EINECS 265-207-2

67774-72-5

67774-73-6

64743-02-8

26266-05-7

alpha olefins (petroleum), (C11-C12) cut

alpha olefins (petroleum), (C11-C14) cut

alpha olefins (petroleum), (C15-C20) cut

alpha olefins (petroleum), (C18-C20) cut

IUPAC name

heptadec-1-ene

SMILES

CCCCCCCCCCCCCCCC=C

Inchi

InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3

Formula

C₁₇H₃₄

PubChem ID

23217

Molweight

238.459

LogP

7.72

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alkenes

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Penicillium Spp			Takeuchi et al. 2017
Fungi	Tuber Panniferum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Bacteria	Calothrix Parietina PCC 6303	n/a		Hoeckelmann et al., 2004
Bacteria	Cyanobacteria	n/a		Hoeckelmann et al., 2004
Bacteria	Phormidium Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Rivularia Sp.	n/a		Hoeckelmann et al., 2004

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Penicillium Spp			no
Fungi	Tuber Panniferum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Bacteria	Calothrix Parietina PCC 6303	n/a	n/a
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Phormidium Sp.	n/a	n/a
Bacteria	Rivularia Sp.	n/a	n/a

7-methylheptadecane

Mass-Spectra

Compound Details

Synonymous names

AZGIFKCGYRMPKP-UHFFFAOYSA-N

7-METHYLHEPTADECANE

AC1L1JIG

CTK1A3896

Heptadecane, 7-methyl-

LP080353

LMFA11000511

20959-33-5

IUPAC name

7-methylheptadecane

SMILES

CCCCCCCCCCC(C)CCCCCC

Inchi

InChI=1S/C18H38/c1-4-6-8-10-11-12-13-15-17-18(3)16-14-9-7-5-2/h18H,4-17H2,1-3H3

Formula

C₁₈H₃₈

PubChem ID

30398

Molweight

254.502

LogP

8.31

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alkanes

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Calothrix Parietina PCC 6303	n/a	Hoeckelmann et al., 2004
Bacteria	Cyanobacteria	n/a	Schulz and Dickschat, 2007
Bacteria	Phormidium Sp.	n/a	Hoeckelmann et al., 2004
Bacteria	Plectonema Notatum	n/a	Hoeckelmann et al., 2004
Bacteria	Plectonema Sp.	n/a	Hoeckelmann et al., 2004
Bacteria	Rivularia Sp.	n/a	Hoeckelmann et al., 2004
Bacteria	Tolypothrix Distorta	n/a	Hoeckelmann et al., 2004

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Calothrix Parietina PCC 6303	n/a	n/a
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Phormidium Sp.	n/a	n/a
Bacteria	Plectonema Notatum	n/a	n/a
Bacteria	Plectonema Sp.	n/a	n/a
Bacteria	Rivularia Sp.	n/a	n/a
Bacteria	Tolypothrix Distorta	n/a	n/a

Oct-1-en-3-one

Compound Details

Synonymous names

KLTVSWGXIAYTHO-UHFFFAOYSA-N

Pentyl vinyl ketone

Vinyl amyl ketone

Amyl vinyl ketone

AC1Q5BIF

ACMC-1ARSW

n-pentyl vinyl ketone

7LT7Z4Q9XR

KSC236C1F

AC1L1V23

UNII-7LT7Z4Q9XR

SCHEMBL84084

CTK1D6112

O0382

LP029867

AK164478

OR022974

DTXSID5047162

CHEMBL3186486

1-OCTEN-3-ONE

ZINC1850834

1-octene-3-one

A826166

CHEBI:88900

CJ-07236

DSSTox_GSID_47162

AB1005952

CJ-30530

KB-13041

MFCD00036558

ZINC01850834

LMFA12000011

DSSTox_RID_82163

DSSTox_CID_27162

AI3-37821

LS-179663

DB-003194

n-Amyl vinyl ketone; n-Pentyl vinyl ketone

TC-020284

1-Octen-3-one, analytical standard

RTC-020284

I14-6306

AKOS007930624

Oct-1-en-3-one

FT-0608182

FEMA No. 3515

Tox21_302710

NCGC00256809-01

4312-99-6

EINECS 224-327-5

1-Octen-3-one, 96%

CAS-4312-99-6

MolPort-003-960-136

1-octen-3-one (50% in 1-octen-3-ol)

1-Octen-3-one, 50 wt. % in 1-octen-3-ol, stabilized, FG

IUPAC name

oct-1-en-3-one

SMILES

CCCCCC(=O)C=C

Inchi

InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3

Formula

C₈H₁₄O

PubChem ID

61346

Molweight

126.199

LogP

2.9

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alkenes Ketones

mVOC Specific Details

MS-Links

MS-MS Spectrum 50938

MS-MS Spectrum 174845

MS-MS Spectrum 174844

MS-MS Spectrum 50939

MS-MS Spectrum 174843

MS-MS Spectrum 50937

MS-Links

GC-MS Spectrum 2376

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Fusarium Sp			Pierce et al. 1991
Fungi	Penicillium Corymbiferum			Pierce et al. 1991
Fungi	Scolulariopsis Brevicaulis			Pierce et al. 1991
Bacteria	Biofilms A (Rivularia Sp./Calothrix Parietina Community)	n/a		Hoeckelmann et al., 2004
Bacteria	Calothrix Parietina PCC 6303	n/a		Hoeckelmann et al., 2004
Bacteria	Cyanobacteria	n/a		Hoeckelmann et al., 2004
Bacteria	Phormidium Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Rivularia Sp.	n/a		Hoeckelmann et al., 2004
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	Tuber Aestivum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Fungi	Tuber Melanosporum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Fungi	Tuber Aestivum	na	Tarsul (as normal forest); Daix (man made orchard)	Molinier et al., 2015

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Fusarium Sp		GC-FID	yes
Fungi	Penicillium Corymbiferum		GC-FID	yes
Fungi	Scolulariopsis Brevicaulis		GC-FID	yes
Bacteria	Biofilms A (Rivularia Sp./Calothrix Parietina Community)	n/a	n/a
Bacteria	Calothrix Parietina PCC 6303	n/a	n/a
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Phormidium Sp.	n/a	n/a
Bacteria	Rivularia Sp.	n/a	n/a
Fungi	Fomes Fomentarius		GC-MS (SIM)	yes
Fungi	Tuber Aestivum	n/a	Gas chromatography-olfactometry (GC-O)
Fungi	Tuber Melanosporum	n/a	Gas chromatography-olfactometry (GC-O)
Fungi	Tuber Aestivum	na	SPME-GC/MS	No

3-hydroxypentan-2-one

Compound Details

Synonymous names

Acetylethylcarbinol

ACETYLethyl CARBINOL

HDKKRASBPHFULQ-UHFFFAOYSA-N

acetyl propanol

Acetyl ethyl carbinol

1-Hydroxypropyl methyl ketone

AC1L1X7W

Methyl furan-2-carboxlate

3-hydroxypentan-2-one

3-HYDROXY-2-PENTANONE

CTK1C3790

SCHEMBL107741

1-Acetyl-1-propanol

2-pentanon-3-ol

OR035792

OR256833

AN-21741

LMFA12000022

AKOS023427493

2-PENTANONE 3-HYDROXY-

2-Pentanone, 3-hydroxy-

FEMA No. 3550

FT-0615809

3142-66-3

IUPAC name

3-hydroxypentan-2-one

SMILES

CCC(C(=O)C)O

Inchi

InChI=1S/C5H10O2/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3

Formula

C₅H₁₀O₂

PubChem ID

62484

Molweight

102.133

LogP

0.38

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones Alcohols

mVOC Specific Details

MS-Links

MS-MS Spectrum 149713

MS-MS Spectrum 87246

MS-MS Spectrum 87248

MS-MS Spectrum 149712

MS-MS Spectrum 87247

MS-MS Spectrum 149714

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Cyanobacteria	n/a		Schulz and Dickschat, 2007
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS

Results for: Species: cyanobacteria Signature

Butan-2-one

Compound Details

mVOC Specific Details

1,3-benzothiazole

Compound Details

mVOC Specific Details

Pentan-3-one

Compound Details

mVOC Specific Details

Heptan-2-one

Compound Details

mVOC Specific Details

Octan-2-one

Compound Details

mVOC Specific Details

6-methylhept-5-en-2-one

Compound Details

mVOC Specific Details

2,6,6-trimethylcyclohexene-1-carbaldehyde

Compound Details

mVOC Specific Details

Hexadecane

Compound Details

mVOC Specific Details

Pentane-2,3-dione

Compound Details

mVOC Specific Details

Heptadecane

Compound Details

mVOC Specific Details

Decan-2-one

Compound Details

mVOC Specific Details

6-methylheptan-2-one

Compound Details

mVOC Specific Details

Decan-3-one

Compound Details

mVOC Specific Details

3,4,7,7-tetramethylbicyclo[2.2.1]heptan-3-ol

Compound Details

mVOC Specific Details

Oct-1-en-3-ol

Compound Details

mVOC Specific Details

Hexane-2,3-dione

Compound Details

mVOC Specific Details

Heptadec-1-ene

Compound Details

mVOC Specific Details

7-methylheptadecane

Compound Details

mVOC Specific Details

Oct-1-en-3-one

Compound Details

mVOC Specific Details

3-hydroxypentan-2-one

Compound Details

mVOC Specific Details

Results for:
Species: cyanobacteria

Signature