Results for:
Species: Loktanella sp. Bio-204

1H-indole

Mass-Spectra

Compound Details

Synonymous names
Benzopyrrole
benzazole
SIKJAQJRHWYJAI-UHFFFAOYSA-N
indole
indolyl
Ketole
Indol
IND
Indole, analytical standard
1-Azaindene
1-Benzazole
Benzo[b]pyrrole
1H-Indole
SCHEMBL698
AC1L1A1Q
AC1Q4W0V
185l
2,3-Benzopyrrole
I908
Indole (natural)
KSC175K9T
1-H-indole
1H-Benzo[b]pyrrole
2,3-Benzopyrole
CHEMBL15844
Indol [German]
INDOLE BENZO-PYRROLE
Indole, 7
NSC1964
1-Benzo(b)pyrrole
CTK0H5599
HMDB00738
HSDB 599
I0021
Indole (white flake)
Indole, >=99%
BIDD:GT0304
DB04532
Indole, 98%
RP19282
SCHEMBL940818
STR01201
8724FJW4M5
bmse000097
C00463
CCRIS 4421
DSSTox_CID_737
Indole (8CI)
2,3-Benzopyrrole, ketole
AK105886
BBL011739
CG-0501
DTXSID0020737
HE009164
HE115567
HE299716
HE301357
LS-2832
NSC 1964
NSC-1964
SBB055980
SCHEMBL1921769
SCHEMBL9559244
STL163380
1H-indol-1-yl
ACMC-209a84
CHEBI:16881
I-0800
I-0810
UNII-8724FJW4M5
W-1785
AB1009465
AJ-64954
AN-22831
ANW-17522
BP-10563
Caswell No. 498B
CJ-14563
DSSTox_GSID_20737
KB-12260
LS-82069
SC-19025
ST2408915
TRA0047977
WLN: T56 BMJ
BB_NC-2223
BDBM50094702
DSSTox_RID_75761
MFCD00005607
ZINC14516984
AI3-01540
CS-W001132
Indole, >=99%, FG
RTR-003417
ST51046571
TR-003417
1H-Indole (9CI)
AKOS000119629
EPA Pesticide Chemical Code 025000
I14-3233
Z57833933
FEMA No. 2593
FT-0627211
FT-0627227
Tox21_112536
Tox21_201677
Tox21_302937
120-72-9
F2190-0647
Indole, 99% 50g
1H-Benzo[b]pyrrole; 2,3-Benzopyrrole
MCULE-9442796928
NCGC00167539-01
NCGC00167539-02
NCGC00167539-03
NCGC00256348-01
NCGC00259226-01
CAS-120-72-9
EINECS 204-420-7
SR-01000944736
Tox21_112536_1
5189-EP2269978A2
5189-EP2269985A2
5189-EP2269991A2
5189-EP2270006A1
5189-EP2270010A1
5189-EP2270011A1
5189-EP2270505A1
5189-EP2272491A1
5189-EP2272509A1
5189-EP2272517A1
5189-EP2272813A2
5189-EP2272832A1
5189-EP2272972A1
5189-EP2272973A1
5189-EP2275105A1
5189-EP2275395A2
5189-EP2275401A1
5189-EP2275412A1
5189-EP2275420A1
5189-EP2277858A1
5189-EP2277862A2
5189-EP2277872A1
5189-EP2277874A1
5189-EP2279183A1
5189-EP2279184A1
5189-EP2280000A1
5189-EP2280008A2
5189-EP2280012A2
5189-EP2281563A1
5189-EP2281815A1
5189-EP2281818A1
5189-EP2281824A1
5189-EP2284150A2
5189-EP2284151A2
5189-EP2284152A2
5189-EP2284153A2
5189-EP2284155A2
5189-EP2284156A2
5189-EP2284157A1
5189-EP2284158A1
5189-EP2284164A2
5189-EP2284920A1
5189-EP2287140A2
5189-EP2287148A2
5189-EP2287150A2
5189-EP2287155A1
5189-EP2287165A2
5189-EP2287166A2
5189-EP2289510A1
5189-EP2289871A1
5189-EP2289890A1
5189-EP2292586A2
5189-EP2292590A2
5189-EP2292592A1
5189-EP2292593A2
5189-EP2292604A2
5189-EP2292606A1
5189-EP2292611A1
5189-EP2292620A2
5189-EP2292630A1
5189-EP2295409A1
5189-EP2295419A2
5189-EP2295429A1
5189-EP2295432A1
5189-EP2295433A2
5189-EP2295503A1
5189-EP2298732A1
5189-EP2298737A1
5189-EP2298738A1
5189-EP2298740A1
5189-EP2298755A1
5189-EP2298764A1
5189-EP2298765A1
5189-EP2298766A1
5189-EP2298767A1
5189-EP2298770A1
5189-EP2298774A1
5189-EP2301536A1
5189-EP2301538A1
5189-EP2301912A2
5189-EP2301913A1
5189-EP2301914A1
5189-EP2301916A2
5189-EP2301918A1
5189-EP2301921A1
5189-EP2301923A1
5189-EP2301926A1
5189-EP2301931A1
5189-EP2301933A1
5189-EP2301937A1
5189-EP2305219A1
5189-EP2305250A1
5189-EP2305637A2
5189-EP2305640A2
5189-EP2305643A1
5189-EP2305644A1
5189-EP2305648A1
5189-EP2305651A1
5189-EP2305653A1
5189-EP2305657A2
5189-EP2305658A1
5189-EP2305695A2
5189-EP2305696A2
5189-EP2305697A2
5189-EP2305698A2
5189-EP2305808A1
5189-EP2308510A1
5189-EP2308562A2
5189-EP2308832A1
5189-EP2308839A1
5189-EP2308840A1
5189-EP2308848A1
5189-EP2308849A1
5189-EP2308850A1
5189-EP2308854A1
5189-EP2308863A1
5189-EP2308867A2
5189-EP2308870A2
5189-EP2308871A1
5189-EP2311455A1
5189-EP2311796A1
5189-EP2311797A1
5189-EP2311798A1
5189-EP2311799A1
5189-EP2311808A1
5189-EP2311825A1
5189-EP2311827A1
5189-EP2311829A1
5189-EP2311830A1
5189-EP2311831A1
5189-EP2311842A2
5189-EP2314575A1
5189-EP2314576A1
5189-EP2314587A1
5189-EP2314588A1
5189-EP2315303A1
5189-EP2316452A1
5189-EP2316459A1
5189-EP2316470A2
5189-EP2316824A1
5189-EP2316832A1
5189-EP2316833A1
5189-EP2316836A1
5189-EP2316974A1
5189-EP2371811A2
5189-EP2371831A1
5189-EP2372017A1
5189-EP2372804A1
5189-EP2374454A1
5189-EP2378585A1
MolPort-001-738-532
46560-EP2275412A1
46560-EP2287158A1
46560-EP2287159A1
46560-EP2308871A1
46560-EP2311826A2
56185-EP2289892A1
56185-EP2298738A1
56185-EP2308871A1
Indole, 9CI, 8CI; N-(4-Methylbenzenesulfonyl)
SR-01000944736-1
Indole, puriss., >=98.5% (GC)
InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9
IUPAC name1H-indole
SMILESC1=CC=C2C(=C1)C=CN2
InchiInChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
FormulaC8H7N
PubChem ID798
Molweight117.151
LogP2.07
Atoms16
Bonds17
H-bond Acceptor0
H-bond Donor1
Chemical ClassificationIndole indoles nitrogen compounds

mVOC Specific Details

Boiling Point
DegreeReference
254 °CPhysProp
253 deg C @ 762 mm Hg; 128-133 deg C @ 28 mm HgBudavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 851
Volatilization
The Henry's Law constant for indole is estimated as 5.3X10-7 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 0.0122 mm Hg(1), and water solubility, 3560 mg/l(2). This value indicates that indole will be essentially nonvolatile from water surfaces(3,SRC). Indole's Henry's Law constant(1,2,SRC) indicates that volatilization from moist soil surfaces should not occur(SRC).
Literature: (1) Yaws CL; Handbook of Vapor Pressure. Volume 3. C8 to C28 Compounds. HOuston,TX: Gulf Publ Co (1994) (2) Yalkowsky SH, Dannenfelser RM; Aquasol Database of Aqueous Solubility. Ver 5. College of Pharmacy, University of Arizona - Tucson, AZ. PC Ver (1992) (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
A Koc of 187 was measured for indole on a synthetic soil consisting of 88-90% sand, 10% clay and 0-2% humic acid(1). The Koc of indole is estimated as approximately 350(SRC), using a measured log Kow of 2.14(2) and a regression-derived equation(3,SRC). According to a recommended classification scheme(4), these Koc values suggest that indole has moderate mobility in soil(SRC).
Literature: (1) Rebhun M et al; Water Res 26: 79-84 (1992) (2) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Amer Chem Soc, Washington, DC. p. 6 (1995) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (4) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
0.0122 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressure. Volume 3. C8 to C28 Compounds. Gulf Publishing Co.: Houston, TX (1994)
MS-Links
MS-MS Spectrum 225355
MS-MS Spectrum 225356
MS-MS Spectrum 183055
MS-MS Spectrum 225360
MS-MS Spectrum 182706
MS-MS Spectrum 225361
MS-MS Spectrum 225351
MS-MS Spectrum 183056
MS-MS Spectrum 225354
MS-MS Spectrum 182708
MS-MS Spectrum 225353
MS-MS Spectrum 182707
MS-MS Spectrum 1047 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4590 - EI-B (MX-1303) Positive
MS-MS Spectrum 1049 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 225352
MS-MS Spectrum 225359
MS-MS Spectrum 225358
MS-MS Spectrum 225362
MS-MS Spectrum 1048 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4592 - EI-B (HITACHI M-68) Positive
MS-MS Spectrum 225357
MS-MS Spectrum 4593 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 4591 - EI-B (Unknown) Positive
MS-MS Spectrum 183054
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaBurkholderia Andropogonis LMG 2129n/aBlom et al., 2011
BacteriaBurkholderia Anthina LMG 20980n/aBlom et al., 2011
BacteriaBurkholderia Caledonica LMG 19076n/aBlom et al., 2011
BacteriaBurkholderia Caribensis LMG 18531n/aBlom et al., 2011
BacteriaBurkholderia Fungorum LMG 16225n/aBlom et al., 2011
BacteriaBurkholderia Gladioli LMG 2216n/aBlom et al., 2011
BacteriaBurkholderia Glathei LMG 14190n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 6993n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaCellulomonas Udan/aBlom et al., 2011
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaChryseobacterium Sp. AD48nanaTyc et al., 2015
BacteriaEnterobacter Spp.It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.Schulz and Dickschat, 2007
BacteriaEscherichia ColiRegulation of expression of multi-drug exporter genes and inhibition of biofilm formation of Escherichia coli, Pseudomonas fluorescens and Pseudomonas aeruginosa.Ryan and Dow JM, 2008
BacteriaEscherichia Coli ATCC15547American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaEscherichia Coli O157:H7China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaEscherichia Coli OP50n/aBlom et al., 2011
BacteriaEscherichia Coli StrainsIt is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.Schulz and Dickschat, 2007
BacteriaHaemophilus InfluenzaeclinicPreti., 2009
BacteriaKlebsiella Pneumoniaen/aTait et al., 2014
BacteriaKlebsiella Sp.It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.Schulz and Dickschat, 2007
BacteriaLoktanella Sp. Bio-204It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.Schulz and Dickschat, 2007
BacteriaPseudomonas Aeruginosa PUPa3n/aBlom et al., 2011
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaSerratia Odorifera DSM 4582n/aWeise et al., 2014
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
BacteriaShigella Flexnerin/aBunge et al., 2008
BacteriaShigella Flexneri CGCMCC 1.1868China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaStaphylococcus Aureusn/aTait et al., 2014
BacteriaStenotrophomonas Rhizophilla Ep10-p69n/aBlom et al., 2011
Fungi Aspergillus ClavatusSeifert and King 1982
FungiPleurotus CystidiosusnanaUsami et al., 2014
Fungi Puccinia PunctiformisConnick and French 1991
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaBurkholderia Andropogonis LMG 2129MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Anthina LMG 20980MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caledonica LMG 19076MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caribensis LMG 18531MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Fungorum LMG 16225MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Gladioli LMG 2216MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glathei LMG 14190MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glumae LMG 2196MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 6993LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCellulomonas UdaMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChromobacterium Violaceum CV0MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChryseobacterium Sp. AD48Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaEnterobacter Spp.n/an/a
BacteriaEscherichia Colin/an/a
BacteriaEscherichia Coli ATCC15547TS brothGC-MS Super Qno
BacteriaEscherichia Coli DH5aTSASPME-GCno
BacteriaEscherichia Coli O157:H7Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaEscherichia Coli OP50 LB, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEscherichia Coli Strainsn/an/a
BacteriaHaemophilus InfluenzaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaKlebsiella Sp.n/an/a
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaPseudomonas Aeruginosa PUPa3LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas ChlororaphisLB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Putida ISOfLB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Odorifera DSM 4582NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Proteamaculans B5aMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaShigella Flexnerin/an/a
BacteriaShigella Flexneri CGCMCC 1.1868Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaStenotrophomonas Rhizophilla Ep10-p69MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi Aspergillus Clavatusno
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
Fungi Puccinia Punctiformisno


2-phenylethanol

Mass-Spectra

Compound Details

Synonymous names
Hydroxyethylbenzene
Phenethylalcohol
Benzeneethanol
Benzylcarbinol
Benzylmethanol
betaphenylethyl alcohol
Benzenethanol
Phenylethanol
beta-Fenethylalkohol
Phenethanol
Phenylethyl alcohol
beta-Fenylethanol
beta-Phenylethanol
Phenethyl alcohol
WRMNZCZEMHIOCP-UHFFFAOYSA-N
2-Hydroxyethylbenzene
benzene-ethanol
Benzyl carbinol
beta-Phenylethyl alcohol
Mellol
PEL
Phenyl ethyl alcohol
2-PHENYLETHANOL
.beta.-Hydroxyethylbenzene
2-Phenethanol
2-Phenylethyl alcohol
AC1Q7CJQ
AC1Q7CJR
beta-PEA
2-Phenethyl alcohol
ACMC-1AZIH
b-pea
Phenethyl Alcohol-d5
Phenyl Ethanol(Natural)
.beta.-Fenethylalkohol
.beta.-Fenylethanol
.beta.-Phenylethanol
2-phenyl ethanol
2-PHENYL-ETHANOL
AC1L1LP9
AC1Q1HG6
beta-Fenethylalkohol [Czech]
.beta.-Phenethanol
.beta.-Phenylethyl alcohol
2-PEA
Methanol, benzyl-
Phenethyl alcohol (natural)
Phenylethyl Alcohol, pharmaceutical secondary standard; traceable to USP
Phenylethyl, beta- alcohol
SCHEMBL1838
.beta.-Phenethyl alcohol
2-Phenylethanol, USP
beta-Fenylethanol [Czech]
KSC237A2B
Phenylethyl alcohol (USP)
S992
PHENYLETHYL, B- ALCOHOL
BDBM85807
ML9LGA7468
P0084
W6811
WLN: Q2R
.beta.-PEA
AS00558
CHEMBL448500
DB02192
NE10237
Phenylethyl alcohol, United States Pharmacopeia (USP) Reference Standard
RL04267
1-Phenyl-2-ethanol
2-phenyl-1-ethanol
2-Phenylethan-1-Ol
bmse000659
C05853
D00192
HMS2093H05
HMS2233H06
HMS3374P04
HSDB 5002
UNII-ML9LGA7468
ZINC895934
2-(2-Hydroxyethyl)benzene
2-Phenylethanol, 99%
BC213746
DTXSID9026342
FEMA Number 2858
LS-2335
NSC_6054
NSC406252
NSC759116
OR034298
OR213561
OR262447
OR279817
SBB040879
STL281950
ZB015067
A832606
CHEBI:49000
DSSTox_CID_6342
Ethanol, 2-phenyl-
AC-18484
AK-59815
AN-23631
ANW-13578
Caswell No. 655C
DSSTox_GSID_26342
EBD2219942
KB-59529
Rose oil (Salt/Mix)
SC-46713
STOCK1N-73254
DSSTox_RID_78104
MFCD00002886
ZINC00895934
AI3-00744
CCG-213419
NSC 406252
NSC-406252
NSC-759116
RTR-037232
ST50214476
TR-037232
AKOS000249688
EPA Pesticide Chemical Code 001503
I01-4509
Q-200318
BRN 1905732
FEMA No. 2858
MLS001066349
MLS001336026
SMR000059156
60-12-8
Z234896351
EN300-19347
ETHYL, 2-HYDROXY-1-PHENYL-
Tox21_113544
Tox21_201322
Tox21_303383
F0001-1575
Phenethyl alcohol, >=99%, FCC, FG
.beta.-P.E.A.
CAS_60-12-8
CAS-60-12-8
1321-27-3
MCULE-8439044075
NCGC00166215-01
NCGC00166215-02
NCGC00166215-03
NCGC00166215-05
NCGC00257347-01
NCGC00258874-01
AB00698274_05
EINECS 200-456-2
Pharmakon1600-01505398
2-Phenylethanol, 98% 250g
Phenethyl alcohol, natural, >=99%, FCC, FG
SR-01000763553
Tox21_113544_1
SBI-0206858.P001
2-Phenylethanol, >=99.0% (GC)
MolPort-000-872-041
12472-EP2287158A1
12472-EP2311801A1
12472-EP2316826A1
12472-EP2372017A1
37330-EP2284157A1
37330-EP2311802A1
37330-EP2311803A1
37330-EP2371814A1
47427-EP2295426A1
47427-EP2295427A1
47427-EP2305673A1
47427-EP2308877A1
47427-EP2311834A1
47427-EP2374783A1
66877-EP2270505A1
66877-EP2281823A2
66877-EP2292612A2
66877-EP2295406A1
66877-EP2298731A1
66877-EP2298772A1
66877-EP2308839A1
196135-EP2272972A1
196135-EP2272973A1
196135-EP2277872A1
SR-01000763553-2
4-06-00-03067 (Beilstein Handbook Reference)
0DE4CADC-AB8A-4038-BD6F-EBD009885652
InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H
IUPAC name2-phenylethanol
SMILESC1=CC=C(C=C1)CCO
InchiInChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
FormulaC8H10O
PubChem ID6054
Molweight122.167
LogP1.49
Atoms19
Bonds19
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationBenzenoids Alcohols Alcohol

mVOC Specific Details

Volatilization
The Henry's Law constant for 2-phenylethanol estimated from its vapor pressure, 0.0868 mm Hg at 25 deg C(1), and water solubility, 16,000 mg/L(2), is 1.5X10-7 atm-cu m/mol(SRC). Using this value for the Henry's Law constant, one can estimate a volatilization half-life of 2-phenylethanol in a model river 1 m deep flowing at 1 m/s with a wind speed of 3 m/s is 46.5 days(3,SRC). 2-Phenylethanol's relatively low Henry's Law constant and vapor pressure suggest that volatilization from moist and dry soil surfaces will be minimal(SRC).
Literature: (1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds NY, NY: Amer Inst for Phys Prop Data (1989) (2) Valvani SC et al; J Pharm Sci 70: 502-7 (1981) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods, NY: McGraw-Hill Chapt 15 (1982)
Soil Adsorption
Using an estimation method based on molecular connectivity indices(1), the Koc for 2-phenylethanol is estimated to be 29(SRC). According to a suggested classification scheme(2), this Koc value suggests that 2-phenylethanol will have very high mobility in soil(SRC).
Literature: (1) Meylan WM et al; Environ Sci Technol 28: 459-65 (1992) (2) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
8.68X10-2 mm Hg @ 25 deg C /from experimentally derived coefficients/Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStaphylococcus AureusNational collection of type cultures (NCTC) UKTait et al., 2014
BacteriaStaphylococcus Aureusn/aPreti et. al., 2009
Fungi Aspergillus Sp.Seifert and Kling 1982
Fungi Chaetomium GlobosumKikuchi et al. 1983
Fungi Fusarium Sp.Takeuchi et al. 2012
Fungi Hypoxylon AnthochroumUlloa-Benitez et al. 2016
Fungi Lasiodiplodia TheobromaeMatsumoto and Nago 1994
Fungi Penicillium SppBrock and Dickschat 2013
Fungi Trichoderman Sp.Stoppacher et al. 2010
Fungi Tuber SppSplivallo et al. 2007
BacteriaArctic Bacteriumn/aSchulz and Dickschat, 2007
BacteriaBacillus Cereus B-569n/aBlom et al., 2011
BacteriaBurkholderia Andropogonis LMG 2129n/aBlom et al., 2011
BacteriaBurkholderia Caledonica LMG 19076n/aBlom et al., 2011
BacteriaBurkholderia Caribensis LMG 18531n/aBlom et al., 2011
BacteriaBurkholderia Caryophylli LMG 2155n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222 358RhizosphereBlom et al., 2011
BacteriaBurkholderia Fungorum LMG 16225n/aBlom et al., 2011
BacteriaBurkholderia Gladioli LMG 2216n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Hospita LMG 20598n/aBlom et al., 2011
BacteriaBurkholderia Kururiensis LMG 19447n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 6993n/aBlom et al., 2011
BacteriaBurkholderia Phenazinium LMG 2247n/aBlom et al., 2011
BacteriaBurkholderia Phenoliruptrix LMG 22037n/aBlom et al., 2011
BacteriaBurkholderia Phytofirmans LMG 22487n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaBurkholderia Sacchari LMG 19450n/aBlom et al., 2011
BacteriaBurkholderia Sordidicola LMG 22029n/aBlom et al., 2011
BacteriaBurkholderia Terricola LMG 20594n/aBlom et al., 2011
BacteriaBurkholderia Thailandensis LMG 20219n/aBlom et al., 2011
BacteriaBurkholderia Xenovorans LMG 21463n/aBlom et al., 2011
BacteriaCellulomonas Udan/aBlom et al., 2011
BacteriaChondromyces Crocatus Cm C2n/aSchulz et al., 2004
BacteriaChondromyces Crocatus Cm C5n/aSchulz et al., 2004
BacteriaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaCitrobacter Sp.n/aSchulz and Dickschat, 2007
BacteriaCorynebacterium Accolens V12028clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Jeikeum V12131clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Jeikeum V12209clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Minutissimum ATCC 23348clinical isolate,trunk of adult femaleLemfack et al. 2016
BacteriaCorynebacterium Striatum RV2clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Striatum V6894clinical isolateLemfack et al. 2016
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/aDickschat et al., 2005_3
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaEnterobacter AgglomeransRobacker and Lauzon 2002
BacteriaEnterobacter Spp.n/aSchulz and Dickschat, 2007
BacteriaEscherichia Coli ATCC43895American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEscherichia Coli OP50n/aBlom et al., 2011
BacteriaEscherichia Sp.n/aSchulz and Dickschat, 2007
BacteriaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaKlebsiella Sp.n/aSchulz and Dickschat, 2007
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
BacteriaMarine Streptomycete (isolate B6007)n/aStritzke et al., 2004
BacteriaMycobacterium Bovisn/aMCNerney et al., 2016
BacteriaMyxobacterium Spp.n/aSchulz and Dickschat, 2007
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaPseudomonas Fluorescens WCS 417rn/aBlom et al., 2011
BacteriaRoseobacter Claden/aSchulz and Dickschat, 2007
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
BacteriaSerratia Marcescens Db11n/aWeise et al., 2014
BacteriaSerratia Marcescens MG1n/aBlom et al., 2011
BacteriaSerratia Odorifera DSM 4582n/aWeise et al., 2014
BacteriaSerratia Plymuthica 4Rx13n/aWeise et al., 2014
BacteriaSerratia Plymuthica HRO-C48n/aBlom et al., 2011
BacteriaSerratia Plymuthica IC14n/aBlom et al., 2011
BacteriaSerratia Proteamaculans 568n/aWeise et al., 2014
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
BacteriaStaphylococcus Schleiferi DSMZ 4807clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Schleiferi H34clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri ATCC 29061Southernflying squirrel skinLemfack et al. 2016
BacteriaStaphylococcus Sciuri H4286clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri ORclinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri V405clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri Yclinical isolateLemfack et al. 2016
BacteriaStaphylococcus Xylosusn/aSchulz and Dickschat, 2007
BacteriaStenotrophomonas Rhizophilla Ep10-p69n/aBlom et al., 2011
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaStreptomyces Albidoflavus AMI 246n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus CBS 659.68n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes ETH 18822n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus ATCC 23345n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus IFO 13849n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ATCC 19773n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ETH 1666n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus ATCC 27438n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus IFO 13255n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus DSM 40091n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 6445n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 7437n/aSchoeller et al., 2002
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
BacteriaStreptomyces Spp. AMI 240n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/aSchoeller et al., 2002
BacteriaUrkholderia Kururiensis LMG 19447RhizosphereBlom et al., 2011
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
FungiAspergillus Ustusnawater damaged buildings, BelgiumPolizzi et al., 2012
Fungi Aureobasidium Pullulans FN868849applesDavis et al. 2012
FungiAureobasidium Pullulans FN868851attracts waspsisolated from apples (with lepidopteran orchard pests)Davis et al., 2012
FungiFusarium SpPierce et al. 1991
FungiPenicillium CorymbiferumPierce et al. 1991
FungiPenicillium Polonicumnawater damaged buildings, BelgiumPolizzi et al., 2012
FungiPericonia Britannicanawater damaged buildings, BelgiumPolizzi et al., 2012
FungiSaccharomyces Cerevisiaegrape vineBecher et al. 2012
FungiSaccharomyces Cerevisiae CR1control citrus black spot disease fermentation processesToffano et al. 2017
FungiScolulariopsis BrevicaulisPierce et al. 1991
FungiTrichoderma Atroviridenawater damaged buildings, BelgiumPolizzi et al., 2012
FungiTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber BorchiiInhibit the development of Arabidopsis thaliana and modify its oxidative metabolismSplivallo et al., 2007
FungiTuber IndicumInhibit the development of Arabidopsis thaliana and modify its oxidative metabolismSplivallo et al., 2007
FungiTuber MelanosporumInhibit the development of Arabidopsis thaliana and modify its oxidative metabolismSplivallo et al., 2007
FungiTuber Mesentericumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiVerticillium Longisporumcollection TU GrazRybakova et al. 2017
BacteriaBranhamella CatatthalisclinicPreti., 2009
BacteriaStenotrophomonas MaltophiliaclinicPreti., 2009
BacteriaStreptococcus PneumoniaeclinicPreti., 2009
FungiHansenula Holstiiwhole beetles, beetle guts, loblolly pineBrand et al. 1977
BacteriaBacillus Simplexn/aGu et al., 2007
BacteriaBacillus Subtilisn/aGu et al., 2007
BacteriaBacillus Weihenstephanensisn/aGu et al., 2007
BacteriaMicrobacterium Oxydansn/aGu et al., 2007
BacteriaSerratia Marcescensn/aGu et al., 2007
BacteriaStenotrophomonas Maltophilian/aGu et al., 2007
BacteriaStreptomyces Lateritiusn/aGu et al., 2007
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
BacteriaStaphylococcus Sciurinafrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
FungiPhoma Sp.n/aStrobel et al., 2014
FungiPhomopsis Sp.naendophyte of Odontoglossum sp.Singh et al., 2011
BacteriaSerratia Plymuthica 3Re4-18n/aKai et al., 2007
BacteriaSerratia Plymuthica HRO-C48n/aKai et al., 2007
BacteriaStaphylococcus Epidermidis 2P3-18n/aKai et al., 2007
BacteriaStenotrophomonas Rhizophila P69n/aKai et al., 2007
FungiTuber Aestivumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al., 2010
FungiTuber Melanosporumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al., 2010
BacteriaEnterobacter Cloacaen/aArnold and Senter, 1998
BacteriaProteus Hauseri JN092591Nematicidal activitycow dungXU et al., 2015
BacteriaPseudomonas Aeruginosan/aArnold and Senter, 1998
BacteriaWautersiella Falsenii AM238687Nematicidal activitycow dungXU et al., 2015
FungiPhellinus Sp.n/aStotzky and Schenk, 1976
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
FungiAmpelomyces Sp. F-a-3nanaNaznin et al., 2014
FungiAscocoryne Sarcoides NRRL 50072n/aMallette et al. 2012
FungiCandida SakeKing George Island, South Shetland Islands, AntarcticaArrarte et al. 2017
FungiHypoxylon Antochroum Blacinaendophytic in Bursera lancifoliaUlloa-Benítez et al., 2016
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
FungiPhoma Sp. GS8-3nanaNaznin et al., 2014
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
FungiTrichoderma AtrovirideCrutcher et al., 2013
FungiTrichoderma Atroviride ATCC 74058n/aStoppacher et al., 2010
FungiTrichoderma ReeseiCrutcher et al., 2013
FungiTrichoderma VirensCrutcher et al., 2013
FungiXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al., 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStaphylococcus Aureusblood/choclate agarGC-Ms flame photometric detectorno
BacteriaStaphylococcus AureusBlood agar/chocolate blood agaHS-SPME/GC-MS
Fungi Aspergillus Sp.no
Fungi Chaetomium Globosumno
Fungi Fusarium Sp.no
Fungi Hypoxylon Anthochroumno
Fungi Lasiodiplodia Theobromaeno
Fungi Penicillium Sppno
Fungi Trichoderman Sp.no
Fungi Tuber Sppno
BacteriaArctic Bacteriumn/an/a
BacteriaBacillus Cereus B-569LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Andropogonis LMG 2129LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caledonica LMG 19076LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caribensis LMG 18531LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caryophylli LMG 2155LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222 358MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)Yes
BacteriaBurkholderia Fungorum LMG 16225MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Gladioli LMG 2216MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glumae LMG 2196LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Hospita LMG 20598MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Kururiensis LMG 19447LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 6993MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenazinium LMG 2247LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenoliruptrix LMG 22037LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phytofirmans LMG 22487LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sacchari LMG 19450LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sordidicola LMG 22029AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Terricola LMG 20594LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Thailandensis LMG 20219MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Xenovorans LMG 21463MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCellulomonas UdaLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChondromyces Crocatus Cm C2n/an/a
BacteriaChondromyces Crocatus Cm C5n/an/a
BacteriaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
BacteriaCitrobacter Sp.n/an/a
BacteriaCorynebacterium Accolens V12028brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Jeikeum V12131brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Jeikeum V12209brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Minutissimum ATCC 23348brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Striatum RV2brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Striatum V6894brain heart infusion mediumPorapak / GC/MSno
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/an/a
BacteriaDinoroseobacter Shibae Strain DFL-27n/an/a
BacteriaEnterobacter Agglomeransno
BacteriaEnterobacter Spp.n/an/a
BacteriaEscherichia Coli ATCC43895TS brothGC-MS Super Qno
BacteriaEscherichia Coli OP50LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEscherichia Sp.n/an/a
BacteriaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
BacteriaKlebsiella Sp.n/an/a
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaMarine Streptomycete (isolate B6007)n/an/a
BacteriaMycobacterium BovisLoewenstein-Jensen mediaHeadspace analyze / SIFT-MS and TD-GC-MS.
BacteriaMyxobacterium Spp.n/an/a
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaPseudomonas Fluorescens WCS 417rMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaRoseobacter Claden/an/a
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS
BacteriaSerratia Entomophilia A1MO2LB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Marcescens Db11NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Marcescens MG1LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Odorifera DSM 4582NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Plymuthica 4Rx13NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Plymuthica HRO-C48MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica IC14LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Proteamaculans 568NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Proteamaculans B5aLB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStaphylococcus Schleiferi DSMZ 4807brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Schleiferi H34brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri ATCC 29061brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri H4286brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri ORbrain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri V405brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri Ybrain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Xylosusn/an/a
BacteriaStenotrophomonas Rhizophilla Ep10-p69LB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaStreptomyces Albidoflavus AMI 246n/an/a
BacteriaStreptomyces Antibioticus CBS 659.68n/an/a
BacteriaStreptomyces Diastatochromogenes ETH 18822n/an/a
BacteriaStreptomyces Griseus ATCC 23345n/an/a
BacteriaStreptomyces Griseus IFO 13849n/an/a
BacteriaStreptomyces Hirsutus ATCC 19773n/an/a
BacteriaStreptomyces Hirsutus ETH 1666n/an/a
BacteriaStreptomyces Hygroscopicus ATCC 27438n/an/a
BacteriaStreptomyces Hygroscopicus IFO 13255n/an/a
BacteriaStreptomyces Murinus DSM 40091n/an/a
BacteriaStreptomyces Olivaceus ETH 6445n/an/a
BacteriaStreptomyces Olivaceus ETH 7437n/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaStreptomyces Spp.n/an/a
BacteriaStreptomyces Spp. AMI 240n/an/a
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/an/a
BacteriaUrkholderia Kururiensis LMG 19447LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)Yes
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
FungiAspergillus Ustusmalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
Fungi Aureobasidium Pullulans FN868849Sabouraud dextrose agarGC-MSyes
FungiAureobasidium Pullulans FN868851Sabouraud Dextrose AgarGC/FIDYes
FungiFusarium SpGC-FIDyes
FungiPenicillium CorymbiferumGC-FIDyes
FungiPenicillium Polonicummalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
FungiPericonia Britannicamalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
FungiSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
FungiSaccharomyces Cerevisiae CR1YEPDAGC/MSno
FungiScolulariopsis BrevicaulisGC-FIDyes
FungiTrichoderma Atroviridemalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Borchiin/an/a
FungiTuber Indicumn/an/a
FungiTuber Melanosporumn/an/a
FungiTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiVerticillium Longisporumpotato dextrose agar (PDA), Czapek Dox liquid cultureGC-MS / SPMEno
BacteriaBranhamella CatatthalisBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaStenotrophomonas MaltophiliaBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
FungiHansenula HolstiiPYGGC-MSno
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaMicrobacterium Oxydansn/an/a
BacteriaSerratia Marcescensn/an/a
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStreptomyces Lateritiusn/an/a
BacteriaPseudomonas Simiae AUNutrient broth; King's B agarGC/MSNo
BacteriaStaphylococcus Sciuri877 liquid mediumSPME-GC/MS
FungiPhoma Sp.n/aSolid phase microextraction (SPME)
FungiPhomopsis Sp.PDA mediumSPME-GC/MSYes
BacteriaSerratia Plymuthica 3Re4-18n/an/a
BacteriaSerratia Plymuthica HRO-C48n/an/a
BacteriaStaphylococcus Epidermidis 2P3-18n/an/a
BacteriaStenotrophomonas Rhizophila P69n/an/a
FungiTuber Aestivumn/aGas chromatography-olfactometry (GC-O)
FungiTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)
BacteriaEnterobacter CloacaeHS-SPME/GC-MS
BacteriaProteus Hauseri JN092591LB liquidSPME-GC/MS
BacteriaPseudomonas AeruginosaHS-SPME/GC-MS
BacteriaWautersiella Falsenii AM238687LB liquidSPME-GC/MS
FungiPhellinus Sp.n/an/a
FungiTuber Aestivumn/an/a
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaEscherichia Coli DH5aTSASPME-GCno
FungiAmpelomyces Sp. F-a-3naSPME-GC/MSNo
FungiAscocoryne Sarcoides NRRL 50072Minimal mediumPTR-MS and SPME GC-MS
FungiCandida SakeYeast Nitrogen base with 1% pectinSPME / GCMSno
FungiHypoxylon Antochroum BlaciPDA/WA + 500 mg l^-1 ChloramphenicolSPME-GC/MSYes
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS
FungiPhoma Sp. GS8-3naSPME-GC/MSNo
FungiSaccharomyces Cerevisiae Y1001n/an/a
FungiTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS no
FungiTrichoderma Atroviride ATCC 74058Potato dextrose agarHS-SPME/GC-MS
FungiTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS no
FungiTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS no
FungiXylaria Sp.PDA mediumSPME-GC/MSYes


5-pentyloxolan-2-one

Mass-Spectra

Compound Details

Synonymous names
gamma-Pelargonolactone
gamma-Nonanolactone
gamma-Pelargolactone
apricolin
Gamma-nonalactone
gamma-Nonylactone
gamma-Nonyllactone
OALYTRUKMRCXNH-UHFFFAOYSA-
OALYTRUKMRCXNH-UHFFFAOYSA-N
Prunolide
Coconut aldehyde
delta-n-Amylbutyrolactone
gamma-N-Amylbutyrolactone
gamma-Nonanolide
gamma-Nonlactone
Nonanoic lactone
4-Pentylbutanolide
Cocos aldehyde
gamma-Nonanoic lactone
gamma-Pentyl-gamma-butyrolactone
gamma-Amyl-gamma-butyrolactone
gamma-Nonalactone, analytical reference material
.gamma.-Amylbutyrolactone
4-Hydroxynonanoic acid lactone
4-Nonalactone
4-Nonanolide
AC1L1PDI
AC1Q6HFY
4-Pentyl-butanolide
.gamma.-Nonanolactone
4-Hydroxynonanoic acid gamma-lactone
.gamma.-Nonalactone
5-pentyltetrahydrofuran-2-one
AC1Q2VS3
.gamma.-n-Amylbutyrolactone
.gamma.-Nonalacton
.gamma.-Nonanolide
Nonan-4-olide
.gamma.-Nonanoic lactone
M521
1,4-Nonalolide
4-Hydroxynonanoic acid, gamma-lactone
Aldehyde C-18
N0285
5-pentyloxolan-2-one
CHEMBL191935
NSC24253
NSC46099
SCHEMBL112484
1,4-Nonyl lactone
4-Amyl-4-hydroxybutyric acid lactone
gamma-Nonanoic lactone, 97%
HSDB 5360
BBL027520
DTXSID0034229
FEMA Number 2781
Jsp000449
LP031984
LS-2984
Nonan-1,4-olide
STL373781
5-pentyl-tetrahydro-furan-2-one
5-Pentyl-.gamma.-lactone
AN-24686
DSSTox_GSID_34229
NSC 24253
NSC 46099
NSC-24253
NSC-46099
5-Pentyl-dihydro-furan-2-one
BB_NC-2032
BDBM50167995
DSSTox_CID_14229
DSSTox_RID_79128
LMFA07040021
MFCD00005403
.gamma.-Amyl-.gamma.-butyrolactone
4-Hydroxynonanoic acid, .gamma.-lactone
5-pentyldihydrofuran-2(3H)-one
AI3-02457
TR-001010
( -)-gamma-Nonalactone
AKOS015904806
J-001202
FEMA No. 2781
FT-0686718
5-Pentyldihydro-2(3H)-furanone #
DIHYDRO-5-PENTYL-2(3H)-FURANONE
Dihydro-5-pentylfuran-2(3H)-one
Nonanoic acid, 4-hydroxy-, gamma-lactone
Tox21_301039
104-61-0
Dihydro-5-pentyl-2(3H)-furanon
gamma-Nonanoic lactone, natural, 98%, FG
gamma-Nonanoic lactone, >=98%, FCC, FG
MCULE-8658118167
NCGC00164129-01
NCGC00164129-02
NCGC00254941-01
(3H)-Dihydro-5-pentyl-2-furanone
CAS-104-61-0
EINECS 203-219-1
57084-16-9
82373-92-0
EC 203-219-1
2(3H)-Furanone, dihydro-5-pentyl-
MolPort-000-856-082
Nonanoic acid, 4-hydroxy-, .gamma.-lactone
(.+/-.)-.gamma.-Nonalactone
InChI=1/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3
IUPAC name5-pentyloxolan-2-one
SMILESCCCCCC1CCC(=O)O1
InchiInChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3
FormulaC9H16O2
PubChem ID7710
Molweight156.225
LogP2.42
Atoms27
Bonds27
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationLactone lactones esters heterocyclic compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for dihydro-5-pentyl-2(3H)-furanone is estimated as 1.7X10-4 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that dihydro-5-pentyl-2(3H)-furanone 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 10 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 7 days(SRC). Dihydro-5-pentyl-2(3H)-furanone is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 1.2X10-2 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 30, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Solubility
In water, 1201 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 30, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Literature: #Soluble in alcohol, most fixed oils, propylene glycol; 1:1 in 60% alcohol
Literature: Burdock, G.A. (ed.). Fenaroli's Handbook of Flavor Ingredients. 6th ed.Boca Raton, FL 2010, p. 1480
Literature: #Soluble in five volumes of 50% alcohol; soluble in most fixed oils and mineral oil; practically insoluble in glycerol
Literature: Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 906
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of dihydro-5-pentyl-2(3H)-furanone can be estimated to be 120(SRC). According to a classification scheme(2), this estimated Koc value suggests that dihydro-5-pentyl-2(3H)-furanone is expected to have high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 30, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.18X10-2 mm Hg at 25 deg C (est)US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 30, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
BacteriaDinoroseobacter Sp.n/aSchulz and Dickschat, 2007
BacteriaLoktanella Sp.n/aSchulz and Dickschat, 2007
BacteriaStigmatella Sp.n/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaDinoroseobacter Shibae Strain DFL-27n/an/a
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaDinoroseobacter Sp.n/an/a
BacteriaLoktanella Sp.n/an/a
BacteriaStigmatella Sp.n/an/a


5-methyloxolan-2-one

Mass-Spectra

Compound Details

Synonymous names
Valerolactone
Gamma Valerolactone
gamma-Pentanolactone
gamma-Valerolactone
gamma-Valeryllactone
GAEKPEKOJKCEMS-UHFFFAOYSA-N
gamma-Pentalactone
gamma-Valerolakton
4-methylbutyrolactone
y-Valerolactone
gamma-Methyl-gamma-butyrolactone
gamma-Valerolactone, analytical standard
4-Pentalactone
4-Valerolactone
4-Hydroxypentanoic acid lactone
4-Pentanolide
AC1L1PUX
AC1Q2QQE
4-Hydroxyvaleric acid lactone
4-Methyl-gamma-butyrolactone
.gamma.-Pentanolactone
.gamma.-Valerolactone
.gamma.-Pentalactone
.gamma.-Valerolakton
5-Methyltetrahydro-2-furanone
5-methyltetrahydrofuran-2-one
gamma-Valerolakton [Czech]
KSC492E8F
Pentanolide-1,4
SCHEMBL37255
4-Methyl-4-hydroxybutanoic acid lactone
CTK3J2282
(R)-?-VALEROLACTONE
5-methyloxolan-2-one
ACMC-2098zm
CHEMBL195593
NE10397
NSC33700
4-Methyl-.gamma.-butyrolactone
CCRIS 3597
Dihydro-5-methyl-2-furanone
AK117314
BBL011475
DTXSID0047618
HE000158
HE094925
HE149712
HE149713
HE294175
Jsp000712
LS-3151
STL146587
CHEBI:48569
Pentanoic acid, .gamma.-lactone
AN-22505
ANW-15920
DSSTox_GSID_47618
NSC 33700
NSC-33700
SC-19108
.gamma.-Methyl-.gamma.-butyrolactone
4-Hydroxypentanoic acid, .gamma.-lactone
5-methyl-dihydro-furan-2-one
BB_SC-7058
BDBM50168010
DSSTox_CID_27618
DSSTox_RID_82456
LMFA07040008
MFCD00005400
5-Methyldihydro-2(3H)-furanone
5-methyldihydrofuran-2(3H)-one
AI3-04327
DB-003681
KB-246622
RTR-001925
ST24029532
TR-001925
AKOS005206963
I14-1390
J-002085
BRN 0080420
FEMA No. 3103
FT-0605160
FT-0626628
gamma-Valerolactone, ReagentPlus(R), 99%
gamma-Valerolactone, natural, 95%, FG
Pentanoic acid, 4-hydroxy-, gamma-lactone
(R)-I(3)-Valerolactone
5-Methyldihydro-2(3H)-furanone #
AZ0001-0023
DIHYDRO-5-METHYL-2(3H)-FURANONE
Dihydro-5-methylfuran-2(3H)-one
EN300-61318
gamma-Valerolactone, >=99%, FCC, FG
Tox21_302624
Valeric acid, 4-hydroxy-, gamma-lactone
108-29-2
F0001-0163
Z1251171283
gamma-Valerolactone, Vetec(TM) reagent grade, 98%
MCULE-3014789527
NCGC00256671-01
CAS-108-29-2
dihydro-5-methyl-2(3H)-furanone,
EINECS 203-569-5
57129-69-8
2-FURANYL, TETRAHYDRO-2-METHYL-5-OXO-
Pentanoic acid, 4-hydroxy-, .gamma.-lactone
2(3H)-Furanone, dihydro-5-methyl-
MolPort-003-939-842
Valeric acid, 4-hydroxy-, .gamma.-lactone
2(3H)-Furanone, dihydr-5-methyl-
(.+/-.)-4-Methylbutyrolactone
148666-EP2289879A1
148666-EP2374895A1
4,5-Dihydro-5-methyl-2(3H)-furanone
(.+/-.)-.gamma.-Valerolactone
5-17-09-00024 (Beilstein Handbook Reference)
2(3H)-Furanone, dihydro-5-methyl-, (.+/-.)-
IUPAC name5-methyloxolan-2-one
SMILESCC1CCC(=O)O1
InchiInChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3
FormulaC5H8O2
PubChem ID7921
Molweight100.117
LogP0.57
Atoms15
Bonds15
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationLactone Ketone lactones esters heterocyclic compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaPseudomonas Frederiksbergensis S04naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Vranovensis R01narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaPaenibacillus Sp. P4narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaDinoroseobacter Sp.n/aSchulz and Dickschat, 2007
BacteriaLoktanella Sp.n/aSchulz and Dickschat, 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaStigmatella Sp.n/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaPseudomonas Frederiksbergensis S04LB mediumGC/MSYes
BacteriaPseudomonas Vranovensis R01LB mediumGC/MSYes
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaPaenibacillus Sp. P4sand containing artificial root exudatesGC/MSNo
BacteriaDinoroseobacter Sp.n/an/a
BacteriaLoktanella Sp.n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaStigmatella Sp.n/an/a


Undecanal

Mass-Spectra

Compound Details

Synonymous names
Hendecanaldehyde
Undecanaldehyde
Undecylaldehyde
Hendecanal
UNDECANAL
KMPQYAYAQWNLME-UHFFFAOYSA-N
Undecylic aldehyde
Undecyl aldehyde
n-Undecanal
Undecanal, analytical standard
n-Undecyl aldehyde
AC1L1QGJ
1-Undecanal
aldehyde C11 undecylic
1gt4
B6P0A9PSHN
Undecanal (natural)
AC1Q2VZ8
C11 aldehyde
ACMC-1C9IB
Undecanone, alpha-
UNII-B6P0A9PSHN
KSC176I9N
1e02
Undecanal, 97%
SCHEMBL22333
CTK0H6496
Aldehyde C-11
U0009
DB04093
NSC22578
WLN: VH10
AK122349
LS-3142
LP001419
SBB059873
DTXSID4021688
C-11 aldehyde, undecylic
Aldehyde C-11, undecylic
CHEMBL1236576
ZINC1595727
DSSTox_CID_1688
CHEBI:46202
API0004551
NSC-22578
NSC 22578
ANW-16473
CC-35541
AN-22702
Undecanal, FCC, >=96%
TRA0160394
KB-62198
DSSTox_GSID_21688
DSSTox_RID_76284
C-30889
MFCD00007016
LMFA06000064
RTR-002436
ST24031982
ST51046138
CS-W004300
TR-002436
AI3-05098
J-002779
AKOS009158017
FT-0631645
FEMA No. 3092
BRN 1753213
I14-13646
Tox21_200538
112-44-7
NCGC00258092-01
NCGC00248685-01
MCULE-2842613213
EINECS 203-972-6
CAS-112-44-7
IUPAC nameundecanal
SMILESCCCCCCCCCCC=O
InchiInChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3
FormulaC11H22O
PubChem ID8186
Molweight170.296
LogP3.88
Atoms34
Bonds33
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAldehydes

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStreptococcus Mutans DSM 20523 as a biomarker for a breath test for detection of cariesHertel et al., 2015
BacteriaBurkholderia Cepacia LMG 1222n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222 358RhizosphereBlom et al., 2011
BacteriaBurkholderia Gladioli LMG 2216n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 22485n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 6993n/aBlom et al., 2011
BacteriaBurkholderia Phenoliruptrix LMG 22037n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
BacteriaSerratia Plymuthica IC14n/aBlom et al., 2011
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStreptococcus Mutans DSM 20523Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS
BacteriaBurkholderia Cepacia LMG 1222MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222 358MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)Yes
BacteriaBurkholderia Gladioli LMG 2216LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 22485MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 6993MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenoliruptrix LMG 22037AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822LB and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaDinoroseobacter Shibae Strain DFL-27n/an/a
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaSerratia Plymuthica IC14MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Proteamaculans B5aMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
FungiGanoderma LucidumnaGC/MSNo


Tetradecan-1-ol

Mass-Spectra

Compound Details

Synonymous names
tetradecylalcohol
Tetradecanol
HLZKNKRTKFSKGZ-UHFFFAOYSA-N
Tetradecyl alcohol
1-Hydroxytetradecane
Myristic alcohol
Myristyl alcohol
Myristyl cetyl alcohol
n-Tetradecanol
n-Tetradecyl alcohol
1-TETRADECANOL
Lanette K
Loxanol V
tetradecan1-ol
Tetradecanol-1
AC1L1QIG
1-Tetradecyl alcohol
Lanette Wax KS
AC1Q2W5U
AC1Q2W5V
AC1Q7CQ3
C14 alcohol
n-Tetradecanol-1
Tetradecan-1-ol
ACMC-1BY8P
kalcohl 40
Lanette 14
Lorol C14
Adol 18
Alfol 14
Epal 14
KSC177C3R
Myristyl Alcohol, pharmaceutical secondary standard; traceable to USP
UNII-2C8M6XLB5C component HLZKNKRTKFSKGZ-UHFFFAOYSA-N
CHEMBL24022
Dehydag wax 14
NSC8549
SCHEMBL20286
Tetradecanol (7CI)
Alcohol(C14)
Alcohols, C14
B0251
CTK0H7138
HMDB11638
Myristyl alcohol (NF)
Myristyl alcohol [NF]
n-Tetradecan-1-ol
Philcohol 1400
Dytol R-52
Kalcohl 4098
Kalcol 4098
Lorol C 14
UNII-135SF8G7FQ component HLZKNKRTKFSKGZ-UHFFFAOYSA-N
UNII-S4827SZE3L component HLZKNKRTKFSKGZ-UHFFFAOYSA-N
Conol 1495
D05097
Fatty alcohol(C14)
HSDB 5168
V42034O9PU
WLN: Q14
AK114207
BC677883
DTXSID9026926
LP002953
LS-2972
Myristyl alcohol, United States Pharmacopeia (USP) Reference Standard
NSC 8549
NSC-8549
SBB060166
STL453593
UNII-B1K89384RJ component HLZKNKRTKFSKGZ-UHFFFAOYSA-N
1-Tetradecanol, 97%
C10-16 Alcohols
C12-16 Alcohols
C14-15 alcohol
CHEBI:77417
DSSTox_CID_6926
UNII-V42034O9PU
ZINC1644076
AN-43149
ANW-16516
BP-30124
DSSTox_GSID_26926
ST2419991
TRA0009129
DSSTox_RID_78257
Fatty alcohol (C14)
LMFA05000041
MFCD00004757
Nacol 14-95
ACM27196005
AI3-00943
CS-W004294
KB-161504
RTR-002470
ST51046400
TR-002470
AKOS009031495
Alcohols, C10-16
Alcohols, C12-15
Alcohols, C12-16
Alcohols, C14-15
EPA Pesticide Chemical Code 001510
J-002824
(C14-C18)Alkyl alcohol
BRN 1742652
FT-0608311
I14-17890
Tox21_201842
Tox21_300538
112-72-1
(C10-C16) Alkyl alcohol
(C12-C16) Alkyl alcohol
(C14-C18) Alkyl alcohol
(C14-C18)-Alkyl alcohol
8032-14-2
MCULE-8719320111
Mixed fatty alcohols (C10-C16)
NCGC00164345-01
NCGC00164345-02
NCGC00164345-03
NCGC00254322-01
NCGC00259391-01
CAS-112-72-1
EINECS 204-000-3
EINECS 267-009-1
EINECS 267-019-6
EINECS 268-107-7
EINECS 269-790-4
EINECS 272-490-6
EINECS 275-983-4
52439-75-5
60650-34-2
62683-39-0
63393-82-8
67762-41-8
67762-42-9
68002-95-9
68855-56-1
71750-71-5
75782-87-5
1-Tetradecanol, 97% 100g
EC 616-261-4
SDA 15-060-00
1-Tetradecanol, Selectophore(TM), >=99.0%
1-Tetradecanol, Vetec(TM) reagent grade, 97%
126339-59-1
126339-60-4
150138-88-8
179607-28-4
189021-36-1
209343-53-3
MolPort-001-792-071
Ea paragraph sign(1)Thorn cent (1/4)
1-Tetradecanol, purum, >=95.0% (GC)
67905-32-2 (aluminum salt)
(C14-C22) and (C16-C22)Unsaturated alkylalcohol
F7FCB87C-0FA4-412A-BC8C-BE5C952BC1E0
4-01-00-01864 (Beilstein Handbook Reference)
Alcohols, C14-22 and C16-22-unsatd.
IUPAC nametetradecan-1-ol
SMILESCCCCCCCCCCCCCCO
InchiInChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3
FormulaC14H30O
PubChem ID8209
Molweight214.393
LogP5.25
Atoms45
Bonds44
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for 1-tetradecanol is reported as 1.04X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that 1-tetradecanol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 17 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 10 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 20-55 months if adsorption is considered(3). 1-Tetradecanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Tetradecanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.1X10-4 mm Hg(4).
Literature: (1) Yaws CL et al; Waste Manag 17: 541-7 (1997) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA; EXAMS II Computer Simulation (1987) (4) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1989)
Solubility
In water, 1.91X10-1 mg/L at 25 deg C
Literature: Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 1037
Literature: #In water, 0.30 mg/L at 25 deg C
Literature: Yaws CL et al; Waste Manag 17: 541-7 (1997)
Literature: #Very soluble in ethanol, ether, acetone, benzene, chloroform
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-498
Literature: #Soluble in ether, slightly soluble in alcohol
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1180
Soil Adsorption
Koc values of 18,197-26,303 were reported for 1-tetradecanol in humic acid(1). According to a classification scheme(2), this Koc range suggests that 1-dodecanol is expected to be immobile in soil. Koc values of 5248-12,882, 19,953-32,256, 23,320-64,060 and 44,136-70,202 were reported for 1-tetradecanol in activated sludge, sediment, suspended solids and suspended solids with activated sludge, respectively(1).
Literature: (1) vanCompernolle R et al; Ecotox Environ Saf 64: 61-74 (2006) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.1X10-4 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Megaterium USB2103narhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaEscherichia Colin/aTait et al., 2014
BacteriaKlebsiella Pneumoniaen/aTait et al., 2014
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
BacteriaStaphylococcus Aureusn/aTait et al., 2014
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaEnterobacter Cloacaen/aArnold and Senter, 1998
BacteriaSalmonella Enteritidisn/aArnold and Senter, 1998
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Megaterium USB2103King's B AgarSPME-GC/MSNo
BacteriaEscherichia ColiBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaEnterobacter CloacaeHS-SPME/GC-MS
BacteriaSalmonella EnteritidisHS-SPME/GC-MS


2-phenylacetonitrile

Mass-Spectra

Compound Details

Synonymous names
Benzeneacetonitrile
Phenylacetonitrile
Phenacetonitrile
alpha-phenylacetonitrile
benzylcyanide
Benzylkyanid
Benzylnitrile
benzene acetonitrile
benzene-acetonitrile
Phenyl-acetonitrile
alpha-Cyanotoluene
alpha-Tolunitrile
omega-Cyanotoluene
Phenylacetonitrile, liquid
SUSQOBVLVYHIEX-UHFFFAOYSA-N
2-Phenylacetonitrile
2-phenylethanenitrile
aceticacid,phenyl-nitrile
A-TOLUNITRILE
BENZYL CYANIDE
Benzyl nitrile
benzyl-cyanide
(Cyanomethyl)benzene
acetonitrile,phenyl-
Phenyl acetyl nitrile
2-phenyl-acetonitrile
AC1L1RPP
Benzyl cyanide, analytical standard
Acetonitrile, phenyl-
C8H7N
.alpha.-Cyanotoluene
.alpha.-Tolunitrile
.omega.-Cyanotoluene
AC1Q4S1D
Benzylkyanid [Czech]
METHYL, CYANOPHENYL-
Acetic acid, phenyl-nitrile
ACMC-1C0PN
BENZYL CYANIDE-13C
KSC175C3P
NSC3407
PubChem20468
SCHEMBL37831
UN2470
WLN: NC1R
Benzyl cyanide, >=99%
CTK0H5137
P0128
Toluene, alpha-cyano-
AS01366
Benzyl cyanide, 98%
LS-817
RP19286
USAF KF-21
23G40PRP93
C16074
CCRIS 4698
HSDB 2103
CHEMBL3560735
DTXSID2021492
NSC-3407
NSC118418
OR034299
OR218332
OR218333
OR286093
OR377898
SBB058386
UN 2470
A807640
CHEBI:25979
DSSTox_CID_1492
UNII-23G40PRP93
ZINC1666748
AN-23174
ANW-20559
CJ-26987
DEA Code 8735
DSSTox_GSID_21492
KB-47802
SC-26879
TRA0004632
DSSTox_RID_76184
MFCD00001894
ZINC01666748
AI3-04975
DB-004016
NSC 118418
NSC-118418
RTC-061401
ST51017243
AKOS000118943
J-519675
S01-0547
Toluene, .alpha.-cyano-
Z57131036
FT-0636686
FT-0657342
LABOTEST-BB LT00891699
OTAVA-BB 1519434
Tox21_200217
140-29-4
F0001-0481
MCULE-3500109780
NCGC00090854-01
NCGC00090854-02
NCGC00257771-01
CAS-140-29-4
EINECS 205-410-5
Phenylacetonitrile, liquid [UN2470] [Poison]
MolPort-001-768-890
Phenylacetonitrile, liquid [UN2470] [Poison]
InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H
IUPAC name2-phenylacetonitrile
SMILESC1=CC=C(C=C1)CC#N
InchiInChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
FormulaC8H7N
PubChem ID8794
Molweight117.151
LogP1.67
Atoms16
Bonds16
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationBenzenoids N-Compounds nitrogen compounds nitriles

mVOC Specific Details

Volatilization
The Henry's Law constant for benzyl cyanide is estimated as 1.4X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 8.9X10-2 mm Hg(1), and water solubility, 100 mg/L(2). This Henry's Law constant indicates that benzyl cyanide 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 5.7 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 6.4 days(SRC). Benzyl cyanide's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzyl cyanide is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) O'Neil MJ, ed; The Merck Index. 13th ed Whitehouse Station, NJ: Merck and Co., Inc., p.194 (2001) (2) Chemicals Inspection and Testing Institute; Biodegradation and bioaccumulation data of existing chemicals based on the CSCL Japan. Japan Chemical Industry Ecology - Toxicology and Information Center. ISBN 4-89074-101-1 (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of benzyl cyanide is estimated as 170(SRC), using a log Kow of 1.56(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that benzyl cyanide 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. 39 (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
PressureReference
0.089 mm Hg at 25 deg C /Extrapolated/O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 194
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
BacteriaMyxobacterium Spp.n/aDickschat et al., 2004
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
Fungi Botrytis CinereaKikuchi et al. 1983
BacteriaSerratia Plymuthica 3Re4-18n/aKai et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaDinoroseobacter Shibae Strain DFL-27n/an/a
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaMyxobacterium Spp.n/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a
Fungi Botrytis Cinereano
BacteriaSerratia Plymuthica 3Re4-18n/an/a


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 name6-methylhept-5-en-2-one
SMILESCC(=CCCC(=O)C)C
InchiInChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
FormulaC8H14O
PubChem ID9862
Molweight126.199
LogP2.02
Atoms23
Bonds22
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAlkenes Ketones terpenes

mVOC Specific Details

Boiling Point
DegreeReference
173 DEG C @ 760 MM HGWeast, 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
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStreptomycesJones et al. eLife 2017;6:e21738.
BacteriaCalothrix Parietina PCC 6303n/aHoeckelmann et al., 2004
BacteriaCyanobacterian/aHoeckelmann et al., 2004
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
BacteriaMyxobacterium Spp.n/aDickschat et al., 2004
BacteriaPhormidium Sp.n/aHoeckelmann et al., 2004
BacteriaPlectonema Notatumn/aHoeckelmann et al., 2004
BacteriaPlectonema Sp.n/aHoeckelmann et al., 2004
BacteriaRivularia Sp.n/aHoeckelmann et al., 2004
BacteriaSaccharomonospora Rectivirgula DSM 43113nasoilWilkins, 1996
BacteriaSaccharomonospora Viridis DSM 43017nasoilWilkins, 1996
BacteriaThermoactinomyces Vulgaris DSM 43016nasoilWilkins, 1996
BacteriaTolypothrix Distortan/aHoeckelmann et al., 2004
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTrichodema Viriden/aWheatley et al., 1997
FungiTrichoderma VirideHung et al., 2013
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaActinomycetes Spp.n/aSchulz and Dickschat, 2007
BacteriaCalothrix Spp.n/aSchulz and Dickschat, 2007
BacteriaMyxococcus Xanthusn/aSchulz and Dickschat, 2007
BacteriaPhormidium Sp.n/aSchulz and Dickschat, 2007
BacteriaPlectoneman/aSchulz and Dickschat, 2007
BacteriaRivularia Sp.n/aSchulz and Dickschat, 2007
BacteriaTolypothrixn/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStreptomycesYPD agarGCxGC-TOFMSno
BacteriaCalothrix Parietina PCC 6303n/an/a
BacteriaCyanobacterian/an/a
BacteriaDinoroseobacter Shibae Strain DFL-27n/an/a
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaMyxobacterium Spp.n/an/a
BacteriaPhormidium Sp.n/an/a
BacteriaPlectonema Notatumn/an/a
BacteriaPlectonema Sp.n/an/a
BacteriaRivularia Sp.n/an/a
BacteriaSaccharomonospora Rectivirgula DSM 43113Nutrient agar CM3GC/MS
BacteriaSaccharomonospora Viridis DSM 43017Nutrient agar CM3GC/MS
BacteriaThermoactinomyces Vulgaris DSM 43016Nutrient agar CM3GC/MS
BacteriaTolypothrix Distortan/an/a
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiTrichodema PseudokoningiiMalt extractGC/MS
FungiTrichodema VirideMalt extractGC/MS
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
FungiGanoderma LucidumnaGC/MSNo
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaActinomycetes Spp.n/an/a
BacteriaCalothrix Spp.n/an/a
BacteriaMyxococcus Xanthusn/an/a
BacteriaPlectoneman/an/a
BacteriaTolypothrixn/an/a


Cyclohepta-2,4,6-trien-1-one

Mass-Spectra

Compound Details

Synonymous names
Cycloheptatrienone
QVWDCTQRORVHHT-UHFFFAOYSA-N
Tropone
Tropon
CO48X7SUFH
AC1L1W5B
UNII-CO48X7SUFH
Tropone, 97%
SCHEMBL316824
SBB057378
OR281032
OR028099
ZINC2034873
A829875
KB-62182
FCH1115317
DTXSID60202169
CJ-31945
ZINC02034873
MFCD00014331
C-51753
ST50998275
AKOS024365345
S14-1147
FT-0632343
2,4,6-CYCLOHEPTATRIEN-1-ONE
2,4,6-Cycloheptatriene-1-one
1-cyclohepta-2,4,6-trienone
539-80-0
MCULE-5628531135
cyclohepta-2,4,6-trien-1-one
EINECS 208-725-6
MolPort-003-928-616
InChI=1/C7H6O/c8-7-5-3-1-2-4-6-7/h1-6
IUPAC namecyclohepta-2,4,6-trien-1-one
SMILESC1=CC=CC(=O)C=C1
InchiInChI=1S/C7H6O/c8-7-5-3-1-2-4-6-7/h1-6H
FormulaC7H6O
PubChem ID10881
Molweight106.124
LogP1.33
Atoms14
Bonds14
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAlkenes Ketones

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaArthrobacter Agilis UMCV2narhizosphere of maize plantsVelázquez-Becerra et al.,2011
BacteriaAzoarcus Evansiin/aSchulz and Dickschat, 2007
BacteriaLoktanella Sp.n/aSchulz and Dickschat, 2007
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaArthrobacter Agilis UMCV2LB mediumSPME-GC/MSNo
BacteriaAzoarcus Evansiin/an/a
BacteriaLoktanella Sp.n/an/a
BacteriaLoktanella Sp. Bio-204n/an/a


1-phenylpropane-1,2-dione

Mass-Spectra

Compound Details

Synonymous names
Phenylmethyldiketone
Methylphenylglyoxal
Pyruvophenone
Acetylbenzoyl
Benzoylacetyl
BVQVLAIMHVDZEL-UHFFFAOYSA-N
alpha-keto-propiophenone
Phenyl methyl diketone
Methyl phenyl diketone
Acetyl benzoyl
Methyl phenyl glyoxal
Benzoyl methyl ketone
ACMC-1ATOH
ZB5XA3GD0I
UNII-ZB5XA3GD0I
KSC494S9L
AC1L1X71
Phenyl-1,2-Propanedione
NSC7643
P0210
BDBM22724
CTK3J4995
CHEMBL192258
NE10607
SCHEMBL180411
C17268
CCRIS 6297
AK116651
OR108656
OR011085
DTXSID3060372
DNC005431
SCHEMBL8670415
NSC-7643
SBB064017
NSC 7643
CHEBI:63552
A831668
ZINC1683675
1-PHENYL-1,2-PROPANEDIONE
1-Phenylpropane-1,2-dione
1-phenyl-1,2-dioxopropane
KB-13080
AN-21476
ST2415466
3-Phenyl-2,3-propanedione
CJ-27768
CJ-06351
SC-81678
AB1006062
AJ-29774
ANW-32826
ZINC01683675
1-phenyl-1,2-propandione
MFCD00008755
RT-002303
ST45024211
AI3-23868
AM20040761
DB-003204
LS-179806
W-105429
AKOS003382258
4CH-014605
1-phenyl-1,2-propane dione
1-Phenyl-propane-1,2-dione
FEMA No. 3226
FT-0608215
579-07-7
1,2-Propanedione, 1-phenyl-
MCULE-5571144917
EINECS 209-435-2
30581-69-2
1-Phenyl-1,2-propanedione, 99%
MolPort-001-780-114
1-Phenyl-1,2-propanedione, 98%, FG
InChI=1/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H
IUPAC name1-phenylpropane-1,2-dione
SMILESCC(=O)C(=O)C1=CC=CC=C1
InchiInChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
FormulaC9H8O2
PubChem ID11363
Molweight148.161
LogP1.82
Atoms19
Bonds19
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationBenzenoids Ketones

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
BacteriaBurkholderia Ambifaria LMG 17828n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphereGroenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19182n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphereGroenhagen et al., 2013
BacteriaLoktanella Sp.n/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaBurkholderia Ambifaria LMG 17828Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaLoktanella Sp.n/an/a


Methyl Furan-2-carboxylate

Mass-Spectra

Compound Details

Synonymous names
HDJLSECJEQSPKW-UHFFFAOYSA-N
Methyl pyromucate
METHYL FUROATE
Methyl 2-furancarboxylate
Methyl 2-furylcarboxylate
Pyromucic acid methyl ester
Furancarboxylic acid, methyl ester
Furoic acid methyl ester
2-Furancarboxylic Acid Methyl Ester
Methyl furan-2-carboxylate
2-(Methoxycarbonyl)furan
Methyl 2-furoate
METHYL-2-FUROATE
AC1L1YE9
2-methyl furate
ACMC-1BVH2
O9A8D29YDE
PubChem7090
M650
KSC493E6P
Furoic acid, methyl ester
UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N
furan-2-carboxylic acid methyl
Methyl .alpha.-furoate
UNII-O9A8D29YDE
2-furan carboxylic acid methyl ester
furan-2-carboxylic acid methyl ester
2-Furancarboxylic acid, methyl ester
F0075
2-Furoic acid methyl ester
CTK3J3267
RL04304
RP19666
SCHEMBL363937
NSC35551
VZ32543
CCRIS 2158
ZINC388192
HE000442
DTXSID7060598
STK397389
ZB011347
LS-2926
Furan-.alpha.-carboxylic acid methyl ester
BC218745
SBB059585
WLN: T5OJ BVO1
M-6041
2-FUROIC ACID, METHYL ESTER
AJ-20482
NSC-35551
NSC 35551
SC-50813
ST2413494
TRA0032626
TRA0065124
AK-73007
BR-73007
KB-86363
ANW-75614
AN-21620
MFCD00003236
ZINC00388192
ST50715784
RTR-021059
TR-021059
Methyl 2-furoate, 98%
KB-114546
DB-003714
AM20100488
AI3-23585
Q-100703
I14-1083
AKOS000120062
FT-0612467
BRN 0111110
FEMA No. 2703
I14-23319
I14-21911
I14-13671
611-13-2
Methyl 2-furoate, >=98%, FG
MCULE-5445948487
EINECS 210-254-6
Methyl 2-furoate, natural, 99%, FG
MolPort-001-769-056
5-18-06-00103 (Beilstein Handbook Reference)
IUPAC namemethyl furan-2-carboxylate
SMILESCOC(=O)C1=CC=CO1
InchiInChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
FormulaC6H6O3
PubChem ID11902
Molweight126.111
LogP1.04
Atoms15
Bonds15
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationFuran Esters furans ethers heterocyclic compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaLoktanella Sp.n/aSchulz and Dickschat, 2007
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
FungiArmillaria Mellean/aMueller et al., 2013
FungiPholiota Squarrosan/aMueller et al., 2013
FungiStropharia Rugosoannulatan/aMueller et al., 2013
FungiTrichoderma Viriden/aMueller et al., 2013
FungiVerticillium Longisporumn/aMueller et al., 2013
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaLoktanella Sp.n/an/a
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a
FungiArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTrichoderma VirideMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiVerticillium LongisporumMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS
BacteriaLoktanella Sp. Bio-204n/an/a


5-ethyloxolan-2-one

Mass-Spectra

Compound Details

Synonymous names
gamma-Ethylbutyrolactone
gamma-Hexanolactone
gamma-Hexalactone
Tonkalide
Toukalide
JBFHTYHTHYHCDJ-UHFFFAOYSA-N
gamma-Caprolactone
Gamma Hexalactone
gamma-Ethyl-gamma-butyrolactone
4-Hydroxyhexanoate
4-Ethylbutanolide
gamma-Hexalactone, analytical standard
6-Caprolactone
gamma-Ethyl-n-butyrolactone
AC1Q2UAO
4-Hexanolide
.gamma.-Ethylbutyrolactone
4-Hydroxyhexanoic acid lactone
4-hydroxy-Hexanoate
.gamma.-Hexanolactone
AC1L20AJ
.gamma.-Caprolactone
.gamma.-Hexalactone
Hexan-4-olide
4-hydroxy-Hexanoic acid lactone
5-Ethyltetrahydro-2-furanone
5-ethyltetrahydrofuran-2-one
hexa-4-olide
R375
Hexanolide-1,4
OR6050
SCHEMBL36360
4-hydroxy-Hexanoic acid gamma-lactone
4-ethylbutanolide (gamma-hexalactone)
gamma-Caprolactone, 98%
HMDB03843
.gamma.-Ethyl-n-butyrolactone
CHEMBL192458
5-ethyloxolan-2-one
NSC24255
4-Ethyl-4-hydroxybutanoic acid lactone
4-Ethyl-4-butanolide
2 -FURANONE,5-ETHYLDIHYDRO
HE009156
HE380588
NSC134769
LS-2794
DTXSID8041298
AK129859
Hexanoic acid, .gamma.-lactone
CHEBI:85235
DSSTox_GSID_41298
TL8004876
NSC 24255
KB-52227
NSC-24255
AN-22087
.gamma.-Ethyl-.gamma.-butyrolactone
MFCD00005401
5-Ethyl-dihydro-furan-2-one
BDBM50167994
DSSTox_CID_21298
LMFA07040010
DSSTox_RID_79681
TR-014527
NSC-134769
NSC 134769
AI3-36655
DB-055288
5-ETHYLDIHYDRO-2(3H)-FURANONE
5-Ethyldihydrofuran-2(3H)-one
AKOS015908187
Hexanoic acid, 4-hydroxy-, lactone
FEMA No. 2556
BRN 0107260
I14-24444
Hexanoic acid, 4-hydroxy-, gamma-lactone
Tox21_300875
5-Ethyldihydro-2(3H)-furanone #
gamma-Hexalactone, natural, 97%, FG
Dihydro-5-ethyl-2(3H)-furanone
695-06-7
gamma-Hexalactone, >=98%, FCC, FG
NCGC00254779-01
NCGC00248198-01
gamma-Caprolactone, Vetec(TM) reagent grade, 98%
CAS-695-06-7
EINECS 211-778-8
57129-70-1
2(3H)-Furanone, 5-ethyldihydro-
MolPort-001-769-670
Hexanoic acid, 4-hydroxy-, .gamma.-lactone
5-17-09-00040 (Beilstein Handbook Reference)
IUPAC name5-ethyloxolan-2-one
SMILESCCC1CCC(=O)O1
InchiInChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3
FormulaC6H10O2
PubChem ID12756
Molweight114.144
LogP1.09
Atoms18
Bonds18
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationLactone lactones esters heterocyclic compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPenicillium Crustosumn/aFischer et al., 1999
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
Fungi Trichoderman Sp.Wickel et al. 2013
BacteriaDinoroseobacter Sp.n/aSchulz and Dickschat, 2007
BacteriaLoktanella Sp.n/aSchulz and Dickschat, 2007
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
BacteriaStigmatella Sp.n/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPenicillium Crustosumyeast extract sucrose agarn/a
BacteriaDinoroseobacter Shibae Strain DFL-27n/an/a
BacteriaLoktanella Sp. Bio-204n/an/a
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
Fungi Trichoderman Sp.no
BacteriaDinoroseobacter Sp.n/an/a
BacteriaLoktanella Sp.n/an/a
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a
BacteriaStigmatella Sp.n/an/a


5-hexyloxolan-2-one

Mass-Spectra

Compound Details

Synonymous names
Decanolactone
gamma-Decanolactone
Gamma Decalactone
gamma-Decalactone
IFYYFLINQYPWGJ-UHFFFAOYSA-N
a-decanolactone
Hydroxydecanoic acid gamma-lactone
gamma-Hexyl-gamma-butyrolactone
gamma-Decalactone, analytical reference material
gamma-lactone decanoic acid
gamma-N-Decalactone
.gamma.-Hexylbutyrolactone
2-Decalactone
4-Decalactone
4-Decanolide
4-Hydroxydecanoic acid lactone
AC1Q2VUY
Hydroxydecanoic acid, gamma-lactone
gamma-N-Hexyl-gamma-butyrolactone
.gamma.-Decanolactone
4-Hexyl-gamma-butyrolactone
4-Hydroxydecanoic acid gamma-lactone
Nat. Gamma Decalactone
.gamma.-Decalactone
AC1L20EY
Decanoic acid, gamma-lactone
.gamma.-Decanolide
5-Hexyltetrahydro-2-furanone
5-hexyltetrahydrofuran-2-one
Decan-4-olide
gamma-Decalactone (natural)
Hydroxydecanoic acid .gamma.-lactone
M517
4-Hydroxydecanoic acid, gamma-lactone
ACMC-20mb6v
Decanolide-1,4
gamma-Decanolactone, 98%
OR6013
.gamma.-N-Decalactone
CTK4B8711
4-Hexyl-4-butanolide
4-Hexyl-4-hydroxybutanoic acid lactone
5-hexyloxolan-2-one
CHEMBL365740
NSC24248
NSC26510
SCHEMBL113200
4-Hexyl-.gamma.-butyrolactone
AK114573
BBL027521
DTXSID4022109
LP033706
LS-2653
STL372952
4-n-hexyl-4-butanolide
Decanoic acid, .gamma.-lactone
DSSTox_CID_2109
WLN: T5OVTJ E6
ACM2825925
AN-22104
AX8000317
CC-28924
DSSTox_GSID_22109
KB-52228
NSC 24248
NSC 26510
NSC-24248
NSC-26510
SC-22082
TL8006612
TRA0068791
.gamma.-Hexyl-.gamma.-butyrolactone
5-Hexyl-dihydro-furan-2-one
BB_NC-2031
BDBM50167997
C-05294
DSSTox_RID_76490
MFCD00005404
ZX-AT010568
4-Hydroxydecanoic acid, .gamma.-lactone
AI3-36026
ST24033021
ST50330653
TR-023358
5-Hexyldihydro-2(3H)-furanone
5-hexyldihydrofuran-2(3H)-one
AKOS015905260
BB_NC-02031
I14-2147
J-017021
W-104547
BRN 0117547
FEMA No. 2360
FT-0626610
.gamma.-N-Hexyl-.gamma.-butyrolactone
Decanoic acid, 4-hydroxy-, gamma-lactone
Tox21_301095
xi-5-Hexyldihydro-2(3H)-furanone
706-14-9
gamma-Decalactone, >=98%, FCC, FG
1336-42-1
2825-92-5
MCULE-8274362783
NCGC00248286-01
NCGC00254995-01
CAS-706-14-9
EINECS 211-892-8
2(3H)-Furanone, 5-hexyldihydro-
Decanoic acid, 4-hydroxy-, .gamma.-lactone
MolPort-001-769-697
5-hexyl-3,4,5-trihydrofuran-2-one
(.+/-.)-.gamma.-Decanolactone
5-17-09-00093 (Beilstein Handbook Reference)
2(3H)-Furanone, 5-hexyldihydro-, (S)-
IUPAC name5-hexyloxolan-2-one
SMILESCCCCCCC1CCC(=O)O1
InchiInChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3
FormulaC10H18O2
PubChem ID12813
Molweight170.252
LogP2.87
Atoms30
Bonds30
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationLactone lactones esters heterocyclic compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
BacteriaDinoroseobacter Sp.n/aSchulz and Dickschat, 2007
BacteriaLoktanella Sp.n/aSchulz and Dickschat, 2007
BacteriaStigmatella Sp.n/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaDinoroseobacter Shibae Strain DFL-27n/an/a
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaDinoroseobacter Sp.n/an/a
BacteriaLoktanella Sp.n/an/a
BacteriaStigmatella Sp.n/an/a


2,3,5,6-tetramethylpyrazine

Mass-Spectra

Compound Details

Synonymous names
Tetramethylpyrazin
TETRAMETHYLPYRAZINE
Chuanxiongzine
chuanxingzine
Ligustrazine
Liqustrazine
Tetrapyrazine
Ligustizine
FINHMKGKINIASC-UHFFFAOYSA-
FINHMKGKINIASC-UHFFFAOYSA-N
TMPZ
Bs factor
Pyrazine, tetramethyl-
PubChem8617
V80F4IA5XG
AC1L23J7
H601
KSC491G1N
ZINC4042
CT0189
SCHEMBL77624
UNII-V80F4IA5XG
CTK3J1316
N1918
2,5,6-Tetramethylpyrazine
ACMC-2099er
CHEMBL303697
NSC36080
NSC46451
FEMA 3237
HMS2235K03
HMS3371J08
BBL012277
BT000139
DTXSID6047070
HE000625
HE143578
HE296334
LS-3117
Opera_ID_849
SBB085945
STL163591
SY011353
ZB000557
A802574
M-4966
AC-10515
AJ-08191
AK-47432
AN-20604
ANW-16465
BR-47432
CJ-00093
DSSTox_GSID_47070
KB-81076
NSC 36080
NSC 46451
NSC-36080
NSC-46451
SC-43874
TRA0067329
ACN-S003305
BB_NC-2565
CHEBI:133246
DSSTox_CID_27070
DSSTox_RID_82085
MFCD00006146
ZINC00004042
2,3,5,6-Tetramethylpyrazine
AM20070299
CCG-207974
DB-003786
RTR-002428
ST24032257
ST45025457
TR-002428
AKOS003398567
I14-0730
Q-100069
FEMA No. 3237
FT-0609443
MLS000069594
Nat.2,3,5,6-Tetramethylpyrazine
SMR000059042
2,3,5,6-Tetramethylpyrazine, analytical standard
2,3,5,6-Tetramethyl pyrazine
2,3,5,6-Tetramethyl-pyrazine
Tox21_302313
Z1741976694
1124-11-4
MCULE-2834033564
NCGC00247063-01
NCGC00256097-01
2,3,5,6-Tetramethylpyrazine (natural)
EINECS 214-391-2
Pyrazine, 2,3,5,6-tetramethyl
87396-75-6
93615-56-6
CAS-1124-11-4
2,3,5,6-Tetramethylpyrazine, 98%
MolPort-002-473-658
Pyrazine, 2,3,5,6-tetramethyl-
AC-907/25014219
76494-51-4 (hydrochloride)
2,3,5,6-TETRAMETHYL-1,4-PYRAZINE
2,3,5,6-Tetramethylpyrazine, >=98%, FG
2,3,5,6,-Tetramethyl-1,4-pyrazine
2,3,5,6-Tetramethylpyrazine, natural, >=98%, FG
2,3,5,6-Tetramethylpyrazine, Vetec(TM) reagent grade, 98%
InChI=1/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
IUPAC name2,3,5,6-tetramethylpyrazine
SMILESCC1=C(N=C(C(=N1)C)C)C
InchiInChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
FormulaC8H12N2
PubChem ID14296
Molweight136.198
LogP0.06
Atoms22
Bonds22
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationPyrazines nitrogen compounds heterocyclic compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Spp.n/aSchulz and Dickschat, 2007
BacteriaCytophaga-Flavobacteria-Bacteroides Groupn/aSchulz and Dickschat, 2007
BacteriaBacillus Amyloliquefaciens IN937atriggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Subtilis 168triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Subtilis GB03triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBurkholderia Ambifaria LMG 17828n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19182n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19467n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/aDickschat et al., 2005_3
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaLoktanella Hongkongensis Strain Bio-204n/aDickschat et al., 2005_6
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
BacteriaPseudomonas Chlororaphis R47narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Frederiksbergensis S04naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Frederiksbergensis S24naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Jessenii S34naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Syringae S22naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaStappia Marina Strain DFL-11n/aDickschat et al., 2005_6
BacteriaSulfitobacter Dubius BIO-205n/aDickschat et al., 2005_6
BacteriaSulfitobacter Pontiacus BIO-007n/aDickschat et al., 2005_6
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Spp.n/an/a
BacteriaCytophaga-Flavobacteria-Bacteroides Groupn/an/a
BacteriaBacillus Amyloliquefaciens IN937aMurashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Subtilis 168Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Subtilis GB03Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBurkholderia Ambifaria LMG 17828Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19467Luria-Bertani medium, Malt Extractn/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/an/a
BacteriaDinoroseobacter Shibae Strain DFL-27n/an/a
BacteriaLoktanella Hongkongensis Strain Bio-204n/an/a
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaPseudomonas Chlororaphis R47LB mediumGC/MSYes
BacteriaPseudomonas Frederiksbergensis S04LB mediumGC/MSYes
BacteriaPseudomonas Frederiksbergensis S24LB mediumGC/MSYes
BacteriaPseudomonas Jessenii S34LB mediumGC/MSYes
BacteriaPseudomonas Syringae S22LB mediumGC/MSYes
BacteriaStappia Marina Strain DFL-11n/an/a
BacteriaSulfitobacter Dubius BIO-205n/an/a
BacteriaSulfitobacter Pontiacus BIO-007n/an/a


5-octyloxolan-2-one

Mass-Spectra

Compound Details

Synonymous names
GAMMA-DODECANOLACTONE
gamma-Dodecalactone
gamma-Laurolactone
WGPCZPLRVAWXPW-UHFFFAOYSA-N
gamma-Dodecalactone, analytical standard
gamma-Octyl-gamma-butyrolactone
4-Dodecanolide
4-Hydroxydodecanoic acid lactone
.gamma.-Dodecanolactone
.gamma. Dodecalactone
.gamma.-Dodecalactone
Dodecan-4-olide
gamma-Dodecalactone (natural)
.gamma.-Dodecanolide
AC1L28QX
5-octyltetrahydrofuran-2-one
gamma-n-Octyl-gamma-N-butyrolactone
Dodecanolide-1,4
M518
OR6023
CTK6D8244
5-octyl-2-oxolanone
4-Hydroxy-4-octylbutanoic acid lactone
5-octyloxolan-2-one
CHEMBL195215
SCHEMBL111041
NSC26511
LS-2707
Dodecanoic acid, .gamma.-lactone
DTXSID7047190
LP005558
A816525
WLN: T5OVTJ E8
NSC-26511
AN-19890
NSC 26511
TRA0044284
5-octyl-tetrahydro-furan-2-one
DSSTox_GSID_47190
MFCD00036499
LMFA07040042
DSSTox_RID_82186
DSSTox_CID_27190
ZX-AT010638
4-Hydroxydodecanoic acid, .gamma.-lactone
5-Octyl-dihydro-furan-2-one
.gamma.-Octyl-.gamma.-butyrolactone
BDBM50168008
DB-055522
DB-003478
ST51056531
AI3-35986
AKOS015904896
S14-0776
5-Octyldihydro-2(3H)-furanone
5-OCTYLDIHYDROFURAN-2(3H)-ONE
gamma-Dodecalactone, natural, >=98%, FG
FEMA No. 2400
(+/-)-delta-dodecanolactone
Dodecanoic acid, 4-hydroxy-, gamma-lactone
gamma-Dodecalactone, >=97%, FCC, FG
Tox21_302617
5-Octyldihydro-2(3H)-furanone #
5-Octyl-dihydrofuran-2(3H)-one
Dihydro-5-octyl-2(3H)-furanone
Dihydro-5-octylfuran-2(3H)-one
.gamma.-n-Octyl-.gamma.-N-butyrolactone
NCGC00256822-01
(+/-)-gamma-Octyl-gamma-butyrolactone
2305-05-7
EINECS 218-971-6
57084-18-1
(+/-)-4-Dodecanolide
CAS-2305-05-7
Dodecanoic acid, 4-hydroxy-, .gamma.-lactone
MolPort-003-925-080
2(3H)-Furanone, dihydro-5-octyl-
2-(3H)-Furanone, 5-octyldihydro-
(.+/-.)-4-n-Octylbutyrolactone
(+/-)-Dihydro-5-octyl-2(3H)-furanone
IUPAC name5-octyloxolan-2-one
SMILESCCCCCCCCC1CCC(=O)O1
InchiInChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3
FormulaC12H22O2
PubChem ID16821
Molweight198.306
LogP3.76
Atoms36
Bonds36
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationLactone lactones esters heterocyclic compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
BacteriaDinoroseobacter Sp.n/aSchulz and Dickschat, 2007
BacteriaLoktanella Sp.n/aSchulz and Dickschat, 2007
BacteriaStigmatella Sp.n/aSchulz and Dickschat, 2007
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaDinoroseobacter Shibae Strain DFL-27n/an/a
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaDinoroseobacter Sp.n/an/a
BacteriaLoktanella Sp.n/an/a
BacteriaStigmatella Sp.n/an/a
BacteriaStreptomyces Spp.n/an/a


Methylsulfonylsulfanylmethane

Mass-Spectra

Compound Details

Synonymous names
methylsulfonylsulfanylmethane
methylmethanethiosulfonate
methylsulfonylsulfanyl-methane
Methyl methanethiosulfonate
s-methylmethanethiosulfonate
Methyl methanethiolsulfonate
Methyl methanesulfonothioate
methyl methanethiolsulfate
(METHANESULFONYLSULFANYL)METHANE
S-Methyl methanethiosulphonate
S-Methyl methanesulfonothioate
dimethyl thiosulfonate
s-methyl methanethionsulfonate
s-methyl methanethiolsulfonate
S-Methyl thiomethanesulfonate
METHYL METHANETHIO-SULFONATE
s-methyl methylthiosulfonate
S-Methyl methanethiosulfonate
XYONNSVDNIRXKZ-UHFFFAOYSA-N
methyl(methylsulfonyl)thio
S-Methyl methanethiosulfonate, analytical standard
Methyl Methanethiosulfonate-13C
Methanethiosulfonic Acid S-Methyl Ester
Methanesulfonothioic acid, S-methyl ester
Methanethiosulfonic acid, S-methyl ester
AC1L2BA2
S-Methyl methanethiosulfonate, 97%
PubChem14140
CTK3J2626
A5499
M1382
ACMC-209h9g
NE10494
NSC21545
SCHEMBL136797
CCRIS 7217
OR000547
OR207198
OR254241
DTXSID8062739
CHEMBL1236925
ZINC4268917
CHEBI:74357
NSC 21545
NSC-21545
LS-90353
SC-24153
AN-16789
ANW-26642
MFCD00007565
ZINC04268917
0906Z2356U
METHANESULFONIC ACID, THIO-, S-METHYL ESTER
TR-012818
ST51038052
AM20080910
RTR-012818
CS-W004461
AKOS006221195
I09-1550
J-017549
BRN 1446059
FT-0082457
UNII-0906Z2356U
MCULE-2094653694
2949-92-0
EINECS 220-970-0
31761-75-8
117991-82-9
MolPort-000-157-294
S-Methyl methanethiosulfonate, purum, >=98.0% (GC)
4-04-00-00031 (Beilstein Handbook Reference)
InChI=1/C2H6O2S2/c1-5-6(2,3)4/h1-2H
IUPAC namemethylsulfonylsulfanylmethane
SMILESCSS(=O)(=O)C
InchiInChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3
FormulaC2H6O2S2
PubChem ID18064
Molweight126.19
LogP-0.06
Atoms12
Bonds11
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationSulfates Sulfoxides thiosulfinates sulfur compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBurkholderia Sp. AD24bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
BacteriaDinoroseobacter Shibaen/aSchulz and Dickschat, 2007
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaLoktanella Sp.n/aSchulz and Dickschat, 2007
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
BacteriaPseudomonas Chlororaphis R47narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Fluorescens R76narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Jessenii S34naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Syringae S22naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaStigmatella Aurantiacan/aSchulz and Dickschat, 2007
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
Fungi Fusarium Sp.Dickschat et al. 2011
Fungi Penicillium Sp.Citron et al. 2013
BacteriaBurkholderia Ambifaria LMG 17828n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19182n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19467n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBurkholderia Sp. AD24TSBAGC-Q-TOFno
BacteriaDinoroseobacter Shibaen/an/a
BacteriaDinoroseobacter Shibae Strain DFL-27n/an/a
BacteriaLoktanella Sp.n/an/a
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaPseudomonas Chlororaphis R47LB mediumGC/MSYes
BacteriaPseudomonas Fluorescens R76LB mediumGC/MSYes
BacteriaPseudomonas Jessenii S34LB mediumGC/MSYes
BacteriaPseudomonas Syringae S22LB mediumGC/MSYes
BacteriaStigmatella Aurantiacan/an/a
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
Fungi Fusarium Sp.no
Fungi Penicillium Sp.no
BacteriaBurkholderia Ambifaria LMG 17828Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19467Luria-Bertani medium, Malt Extractn/a


(methyltrisulfanyl)methane

Mass-Spectra

Compound Details

Synonymous names
methylsulfanyldisulfanyl-methane
dimethyltrisulfane
DIMETHYLTRISULFIDE
Dimethyl trisulfide
Dimethyl trisulphide
(methyltrisulfanyl)methane
YWHLKYXPLRWGSE-UHFFFAOYSA-N
Methyl trisulfide
Dimethyl trisulfide, analytical standard
DMTS
Trisulfide, dimethyl
CH3SSSCH3
trisulfane, dimethyl-
AC1L2DW2
ACMC-1CKK0
2,4-Trithiapentane
KSC223A3D
1,3-Dimethyltrisulfane #
CTK1C3031
D3418
SCHEMBL446658
NSC97324
Methyl trisulfide (8CI)
3E691T3NL1
C08372
CHEBI:4614
2,3,4-Trithiapentane
OR352850
OR022978
DTXSID9063118
Jsp006510
A823301
ZINC4097550
UNII-3E691T3NL1
AN-20923
CJ-11315
CC-26995
Dimethyl trisulfide, >=98%, FG
TRA0026026
ANW-28444
NSC-97324
NSC 97324
FCH1116209
MFCD00039808
C-34424
ZINC04097550
RT-000574
AI3-26172
DB-003633
AKOS015897465
I09-0152
Q-100435
FEMA No. 3275
3658-80-8
EINECS 222-910-9
85931-54-0
MolPort-003-939-109
InChI=1/C2H6S3/c1-3-5-4-2/h1-2H
IUPAC name(methyltrisulfanyl)methane
SMILESCSSSC
InchiInChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3
FormulaC2H6S3
PubChem ID19310
Molweight126.25
LogP1.94
Atoms11
Bonds10
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationSulfides Sulfide thioethers sulfur compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaActinomycetes Spp.This compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaAMI 386nabreathing zone of a waste collection workerWilkins, 1996
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Cereus B-569n/aBlom et al., 2011
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaBurkholderia Ambifaria LMG 17828n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19182n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19467n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Anthina LMG 20980n/aBlom et al., 2011
BacteriaBurkholderia Caryophylli LMG 2155n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222 358RhizosphereBlom et al., 2011
BacteriaBurkholderia Fungorum LMG 16225n/aBlom et al., 2011
BacteriaBurkholderia Gladioli LMG 2216n/aBlom et al., 2011
BacteriaBurkholderia Glathei LMG 14190n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Kururiensis LMG 19447n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 22485n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 6993n/aBlom et al., 2011
BacteriaBurkholderia Phenoliruptrix LMG 22037n/aBlom et al., 2011
BacteriaBurkholderia Phytofirmans LMG 22487n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaBurkholderia Sp. AD24bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
BacteriaBurkholderia Xenovorans LMG 21463n/aBlom et al., 2011
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaChryseobacterium Sp. AD48inhibits growth of Serratia marcescens P87, Escherichia coli WA321 and Staphylococcus aureus 533R4; Serratia marcescens P87 lacks of prodigiosin productionnaTyc et al., 2015
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaCupriavidus Necator LMG 1199n/aBlom et al., 2011
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10141n/aDickschat et al., 2005_3
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146n/aDickschat et al., 2005_3
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaDyella Sp. AD56inhibits growth of Serratia marcescens P87, Escherichia coli WA321 and Staphylococcus aureus 533R4; Serratia marcescens P87 lacks of prodigiosin productionnaTyc et al., 2015
BacteriaEnterococcus Durans ATCC 19432American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaKlebsiella OxytocaThis compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaLactobacillus Lactis ATCC 11955American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaLactobacillus Sp.This compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaLactococcus Sp.This compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaLeuconostoc Mesenteroides ATCC 8086American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaLeuconostoc Mesenteroides Subsp. Cremoris CIRM1303can be used to modify or intensify the flavour of industrial cheeses or fermented milks or to preserve the peculiar flavour of traditional dairy productsPogačić et al., 2015
BacteriaListeria Monocytogenes ATCC 19115American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaListeria Monocytogenes ATCC 43256American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
BacteriaPaenibacillus Sp. AD87bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
BacteriaPandoraea Norimbergensis LMG 18379n/aBlom et al., 2011
BacteriaPseudomonas Aeruginosa PUPa3n/aBlom et al., 2011
BacteriaPseudomonas AurantiacaInhibition of mycelium growth and spore germinationFernando et al., 2005
BacteriaPseudomonas ChlororaphisInhibition of mycelium growth and spore germinationFernando et al., 2005
BacteriaPseudomonas Chlororaphis R47narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas CorrugateInhibition of mycelium growth and spore germinationFernando et al., 2005
BacteriaPseudomonas FluorescensInhibition of mycelium growth and spore germinationFernando et al., 2005
BacteriaPseudomonas Fluorescens R76narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Frederiksbergensis S04naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Frederiksbergensis S24naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Jessenii S34naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Perolens ATCC 10757nasterile fish muscle (Sebastes melanops)Miller et al., 1973
BacteriaPseudomonas Putida BP25nablack pepper rootSheoran et al., 2015
BacteriaPseudomonas Putida BP25Rpositive influence of the plant root growth and protection against soil-borne pathogensSheoran et al., 2015
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaPseudomonas Putida USB2105reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Putida USB2106reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Syringae S22naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Veronii R02narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Vranovensis R01narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudonocardia Thermophila DSM 43832nasoilWilkins, 1996
BacteriaSaccharomonospora Rectivirgula DSM 43113nasoilWilkins, 1996
BacteriaSaccharomonospora Viridis DSM 43017nasoilWilkins, 1996
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
BacteriaSerratia Marcescens Db11n/aWeise et al., 2014
BacteriaSerratia Marcescens MG1n/aBlom et al., 2011
BacteriaSerratia Plymuthica 4Rx13n/aWeise et al., 2014
BacteriaSerratia Plymuthica AS9n/aWeise et al., 2014
BacteriaSerratia Plymuthica HRO-C48n/aBlom et al., 2011
BacteriaSerratia Proteamaculans 568n/aWeise et al., 2014
BacteriaSerratia Sp.This compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaShewanella Algae YM8inhibits mycelial growth of Aspergillus flavus and germination of Aspergillus flavus' conidiasea sediment in east China coastGong et al., 2015
BacteriaStenotrophomonas Rhizophilla Ep10-p69n/aBlom et al., 2011
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaStreptococcus Thermophilus ATCC 14485American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaStreptomycesJones et al. eLife 2017;6:e21738.
BacteriaStreptomyces Albidoflavus AMI 246n/aSchoeller et al., 2002
BacteriaStreptomyces Albus IFO 13014n/aSchoeller et al., 2002
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus CBS 659.68n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus ETH 22014n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 13387n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 28832n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor ATCC 21666n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor DSM 40233n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes ETH 18822n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes IFO 13814n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus ATCC 23345n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus IFO 13849n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236nasoilWilkins, 1996
BacteriaStreptomyces Hirsutus ATCC 19773n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ETH 1666n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus ATCC 27438n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus IFO 13255n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 6445n/aSchoeller et al., 2002
BacteriaStreptomyces Rishiriensis AMI 224n/aSchoeller et al., 2002
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaStreptomyces Spp.This compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaStreptomyces Spp. AMI 240n/aSchoeller et al., 2002
BacteriaStreptomyces Spp. AMI 243n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus IFO 12382n/aSchoeller et al., 2002
BacteriaThermoactinomyces Vulgaris DSM 43016nasoilWilkins, 1996
BacteriaThermomonospora Fusca DSM 43792nasoilWilkins, 1996
BacteriaTsukamurella Sp. AD106inhibits growth of Serratia marcescens P87, Escherichia coli WA321 and Staphylococcus aureus 533R4; Serratia marcescens P87 lacks of prodigiosin productionnaTyc et al., 2015
BacteriaUrkholderia Phenoliruptrix LMG 22037RhizosphereBlom et al., 2011
Fungi Fusarium Sp.Dickschat et a
Fungi Penicillium Sp.Citron et al. 2012
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiTuber Aestivumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al., 2010
FungiTuber BorchiiAroma active compound in Tuber melanosporum and Tuber aestivum syn Tuber uncinatumnaSplivallo and Ebeler 2015
FungiTuber Magnatumn/aItalian geographical areas ( Umbria, Piedmont, Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)Gioacchini et al., 2008
FungiTuber Melanosporumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al., 2010
BacteriaEnterobacter Cloacae SM 639naubiquitary,intestinalSchoeller et al., 1997
BacteriaLeuconostoc Mesenteroides Subsp. Cremoris CIRM1303nagoat cheesePogačić et al., 2016
BacteriaPseudomonas Aeruginosa ATCC 10145nasoil, water, skin floraSchoeller et al., 1997
BacteriaPseudomonas Putida KT 2442nanaSchoeller et al., 1997
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaMyxobacterium Spp.n/aDickschat et al., 2004
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber Magnatumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber MelanosporumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaActinomycetes Spp.n/an/a
BacteriaAMI 386Nutrient agar CM3 + 50mg/l actidioneGC/MS
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Cereus B-569LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaBurkholderia Ambifaria LMG 17828Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19467Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Anthina LMG 20980LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caryophylli LMG 2155LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222 358LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)Yes
BacteriaBurkholderia Fungorum LMG 16225LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Gladioli LMG 2216LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glathei LMG 14190LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glumae LMG 2196MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Kururiensis LMG 19447MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 22485MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 6993LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenoliruptrix LMG 22037MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phytofirmans LMG 22487MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sp. AD24TSBAGC-Q-TOFno
BacteriaBurkholderia Xenovorans LMG 21463LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChromobacterium Violaceum CV0LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChryseobacterium Sp. AD48Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCupriavidus Necator LMG 1199LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10141n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146n/an/a
BacteriaDinoroseobacter Shibae Strain DFL-27n/an/a
BacteriaDyella Sp. AD56Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaEnterococcus Durans ATCC 19432TS brothGC-MS SPMEyes
BacteriaKlebsiella Oxytocan/an/a
BacteriaLactobacillus Lactis ATCC 11955TS brothGC-MS SPMEyes
BacteriaLactobacillus Sp.n/an/a
BacteriaLactococcus Sp.n/an/a
BacteriaLeuconostoc Mesenteroides ATCC 8086TS brothGC-MS SPMEyes
BacteriaLeuconostoc Mesenteroides Subsp. Cremoris CIRM1303Man Rogosa Sharpe broth (MRS)Tenaxâ„¢-trap/GC-MS
BacteriaListeria Monocytogenes ATCC 19115TS brothGC-MS SPMEyes
BacteriaListeria Monocytogenes ATCC 43256TS brothGC-MS SPMEyes
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
BacteriaPaenibacillus Sp. AD87TSBAGC-Q-TOFno
BacteriaPandoraea Norimbergensis LMG 18379MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Aeruginosa PUPa3MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Chlororaphis R47LB mediumGC/MSYes
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
BacteriaPseudomonas Fluorescens R76LB mediumGC/MSYes
BacteriaPseudomonas Frederiksbergensis S04LB mediumGC/MSYes
BacteriaPseudomonas Frederiksbergensis S24LB mediumGC/MSYes
BacteriaPseudomonas Jessenii S34LB mediumGC/MSYes
BacteriaPseudomonas Perolens ATCC 10757Trypticase soil agar (BBL)GC/MS
BacteriaPseudomonas Putida BP25Luria Bertani AgarHeadspace GC/MSNo
BacteriaPseudomonas Putida BP25RTSBPropak Q adsorbent trap/GC-MS
BacteriaPseudomonas Putida ISOfLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Putida USB2105King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Putida USB2106King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Syringae S22LB mediumGC/MSYes
BacteriaPseudomonas Veronii R02LB mediumGC/MSYes
BacteriaPseudomonas Vranovensis R01LB mediumGC/MSYes
BacteriaPseudonocardia Thermophila DSM 43832Nutrient agar CM3GC/MS
BacteriaSaccharomonospora Rectivirgula DSM 43113Nutrient agar CM3GC/MS
BacteriaSaccharomonospora Viridis DSM 43017Nutrient agar CM3GC/MS
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS
BacteriaSerratia Entomophilia A1MO2LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Marcescens Db11NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Marcescens MG1LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica 4Rx13NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Plymuthica AS9NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Plymuthica HRO-C48LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Proteamaculans 568NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Sp.n/an/a
BacteriaShewanella Algae YM8NA mediumSPME-GC/MSYes
BacteriaStenotrophomonas Rhizophilla Ep10-p69MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaStreptococcus Thermophilus ATCC 14485TS brothGC-MS SPMEyes
BacteriaStreptomycesYPD agarGCxGC-TOFMSno
BacteriaStreptomyces Albidoflavus AMI 246n/an/a
BacteriaStreptomyces Albus IFO 13014n/an/a
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/an/a
BacteriaStreptomyces Antibioticus CBS 659.68n/an/a
BacteriaStreptomyces Antibioticus ETH 22014n/an/a
BacteriaStreptomyces Aureofaciens ETH 13387n/an/a
BacteriaStreptomyces Aureofaciens ETH 28832n/an/a
BacteriaStreptomyces Coelicolor ATCC 21666n/an/a
BacteriaStreptomyces Coelicolor DSM 40233n/an/a
BacteriaStreptomyces Diastatochromogenes ETH 18822n/an/a
BacteriaStreptomyces Diastatochromogenes IFO 13814n/an/a
BacteriaStreptomyces Griseus ATCC 23345n/an/a
BacteriaStreptomyces Griseus IFO 13849n/an/a
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236Nutrient agar CM3GC/MS
BacteriaStreptomyces Hirsutus ATCC 19773n/an/a
BacteriaStreptomyces Hirsutus ETH 1666n/an/a
BacteriaStreptomyces Hygroscopicus ATCC 27438n/an/a
BacteriaStreptomyces Hygroscopicus IFO 13255n/an/a
BacteriaStreptomyces Olivaceus ETH 6445n/an/a
BacteriaStreptomyces Rishiriensis AMI 224n/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaStreptomyces Spp.n/an/a
BacteriaStreptomyces Spp. AMI 240n/an/a
BacteriaStreptomyces Spp. AMI 243n/an/a
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/an/a
BacteriaStreptomyces Thermoviolaceus IFO 12382n/an/a
BacteriaThermoactinomyces Vulgaris DSM 43016Nutrient agar CM3GC/MS
BacteriaThermomonospora Fusca DSM 43792Nutrient agar CM3GC/MS
BacteriaTsukamurella Sp. AD106Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaUrkholderia Phenoliruptrix LMG 22037MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)Yes
Fungi Fusarium Sp.no
Fungi Penicillium Sp.no
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiTuber Aestivumn/aGas chromatography-olfactometry (GC-O)
FungiTuber BorchiinaSPME-GC/MS/O); GC-RYes
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)
BacteriaEnterobacter Cloacae SM 639AB medium + 1% citrateGC-FID,GC/MS
BacteriaLeuconostoc Mesenteroides Subsp. Cremoris CIRM1303curd-based broth mediumGC/MSYes
BacteriaPseudomonas Aeruginosa ATCC 10145AB medium + 1% citrateGC-FID,GC/MS
BacteriaPseudomonas Putida KT 2442AB medium + 1% citrate or 0,02% citrate or 1% glucose +1% casaminoacid GC-FID,GC/MS
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaMyxobacterium Spp.n/an/a
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber MelanosporumYes


3-ethyl-2,5-dimethylpyrazine

Mass-Spectra

Compound Details

Synonymous names
WHMWOHBXYIZFPF-UHFFFAOYSA-N
G2FB13VLOG
UNII-G2FB13VLOG
AC1L1A13
CHEMBL95123
UNII-1D80F4PE6E component WHMWOHBXYIZFPF-UHFFFAOYSA-N
SCHEMBL160005
3,6-cocoa pyrazine
Jsp002049
HE307053
HE030254
FCH838543
DTXSID1065423
ZINC2019685
3,6-Dimethyl-2-ethylpyrazine
3-Ethyl-2,5-dimethylpyrazine
3-Ethyl-2,5-dimethylpirazine
2,5-DIMETHYL-3-ETHYLPYRAZINE
2-Ethyl-3,6-dimethylpyrazine
AN-19571
MFCD00053098
AKOS006271522
3-Ethyl-2,5-dimethyl-pyrazine
W-108294
2-ethyl-3,6-dimethyl pyrazine
Pyrazine, 2-ethyl-3,6-dimethyl
PYRAZINE,3-ETHYL-2,5-DIMETHYL-
Pyrazine, 2-ethyl-3,?-dimethyl-
EINECS 236-417-1
Pyrazine, 3-ethyl-2,5-dimethyl-
13360-65-1
2-ethyl-3,(5 or 6)-dimethylpyrazine
IUPAC name3-ethyl-2,5-dimethylpyrazine
SMILESCCC1=NC(=CN=C1C)C
InchiInChI=1S/C8H12N2/c1-4-8-7(3)9-5-6(2)10-8/h5H,4H2,1-3H3
FormulaC8H12N2
PubChem ID25916
Molweight136.198
LogP0.63
Atoms22
Bonds22
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationPyrazines nitrogen containing compounds nitrogen compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaPseudomonas Putida BP25Rpositive influence of the plant root growth and protection against soil-borne pathogensSheoran et al., 2015
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
BacteriaCytophaga-Flavobacteria-Bacteroides Groupn/aSchulz and Dickschat, 2007
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/aDickschat et al., 2005_3
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_6
BacteriaLoktanella Hongkongensis Strain Bio-204n/aDickschat et al., 2005_6
BacteriaOceanibulbus Indolifex HEL-45n/aDickschat et al., 2005_6
BacteriaRoseobacter Gallaeciensis Strain PIC-68n/aDickschat et al., 2005_6
BacteriaSulfitobacter Dubius BIO-205n/aDickschat et al., 2005_6
BacteriaSulfitobacter Pontiacus BIO-007n/aDickschat et al., 2005_6
BacteriaSulfitobacter Sp. PIC-70n/aDickschat et al., 2005_6
Method


4-methylsulfanylbutan-2-one

Compound Details

Synonymous names
DRGHCRKOWMAZAO-UHFFFAOYSA-N
potato butanone
ACMC-1AFUB
AC1L1W5P
4-methylsulfanylbutan-2-one
KSC497K6T
L760
4-Methylthio-2-butanone
CTK3J7569
M2031
SCHEMBL309977
5-Thiahexane-2-one
5703W1O1AB
OR021636
Jsp006194
OR166467
DTXSID4067808
UNII-5703W1O1AB
ZINC1850546
A822055
CJ-07221
TRA0008371
4-(Methylmercapto)-2-butanone
4-(methylsulfanyl)butan-2-one
AB1007239
CJ-30493
ANW-27774
ZINC01850546
MFCD00040029
KB-193382
4-(Methylthio)butan-2-one
4-(Methylthio)-2-butanone
DB-003509
RT-003912
I09-0155
AKOS009158239
FEMA No. 3375
FT-0616806
2-Butanone,4-(methylthio)-
2-Butanone, 4-(methylthio)-
EINECS 251-810-8
34047-39-7
4-Methylthio-2-butanone, >=97%, FG
MolPort-003-960-104
IUPAC name4-methylsulfanylbutan-2-one
SMILESCC(=O)CCSC
InchiInChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3
FormulaC5H10OS
PubChem ID61922
Molweight118.19
LogP1.16
Atoms17
Bonds16
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationSulfides Ketones thiolethers sulfur compounds thioethers

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaLoktanella Sp.n/aSchulz and Dickschat, 2007
BacteriaOctadecabacter Sp.n/aSchulz and Dickschat, 2007
BacteriaOctadecabacter Sp. ARK10255bn/aDickschat et al., 2005_3
BacteriaBurkholderia Ambifaria LMG 17828n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19182n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19467n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaLoktanella Sp.n/an/a
BacteriaOctadecabacter Sp.n/an/a
BacteriaOctadecabacter Sp. ARK10255bn/an/a
BacteriaBurkholderia Ambifaria LMG 17828Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19467Luria-Bertani medium, Malt Extractn/a
BacteriaLoktanella Sp. Bio-204n/an/a


(methyldisulfanyl)-methylsulfanylmethane

Mass-Spectra

Compound Details

Synonymous names
methyldisulfanyl-methylsulfanylmethane
Methyl methylthiomethyl disulfide
(methyldisulfanyl)-methylsulfanylmethane
MYIOBINSHMEDEY-UHFFFAOYSA-N
(Methyldisulfanyl)(methylsulfanyl)methane
Methyl (methylthiomethyl) persulfide
Methyl (methylthio)methyl disulphide
AC1L3PSM
AC1Q7DTR
Methyl (methylthio)methyl disulfide
Disulfide, methyl (methylthio)methyl
OSU2L4337E
CTK4I6267
SCHEMBL563411
UNII-OSU2L4337E
NSC710988
LP057172
CHEMBL1988732
CHEBI:89632
2,4,5-Trithiahexane
2,3,5-Trithiahexane
ZINC1658755
DTXSID80195261
AB1005996
Methane, (methyldithio)(methylthio)-
NSC-710988
AKOS015950879
NCI60_039030
42474-44-2
Ethyl methyl thiomethyl disulfide; Eethyl(methyl thio) methyl disulfide; 2,3,5-Trithiahexane
IUPAC name(methyldisulfanyl)-methylsulfanylmethane
SMILESCSCSSC
InchiInChI=1S/C3H8S3/c1-4-3-6-5-2/h3H2,1-2H3
FormulaC3H8S3
PubChem ID93236
Molweight140.28
LogP2.02
Atoms14
Bonds13
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationSulfides Sulfide sulfur compounds thioethers

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaStreptomycesJones et al. eLife 2017;6:e21738.
BacteriaPseudomonas Fluorescens R76narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Frederiksbergensis S04naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Frederiksbergensis S24naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Veronii R02narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaBurkholderia Ambifaria LMG 17828n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19182n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19467n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaStreptomycesYPD agarGCxGC-TOFMSno
BacteriaPseudomonas Fluorescens R76LB mediumGC/MSYes
BacteriaPseudomonas Frederiksbergensis S04LB mediumGC/MSYes
BacteriaPseudomonas Frederiksbergensis S24LB mediumGC/MSYes
BacteriaPseudomonas Veronii R02LB mediumGC/MSYes
BacteriaDinoroseobacter Shibae Strain DFL-27n/an/a
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaBurkholderia Ambifaria LMG 17828Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19467Luria-Bertani medium, Malt Extractn/a