Results for:
Species: Aspergillus clavatus

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
Microorganism:

Yes

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


Compound Details

Synonymous names
Bicarburretted hydrogen
Ethyleneradical
methylenecarbonyl group
POLYETHYLENE
Plastipore
Aethylen
Alkathene
Ambythene
ETHYLENE
Ethylene polymers
SNVLJLYUUXKWOJ-UHFFFAOYSA-N
VGGSQFUCUMXWEO-UHFFFAOYSA-N
Acetene
Aethen
Athylen
Ethene
Etherin
Ethylen
Ethylene polymer
Etileno
Liquid ethylene
methylene carbon
Polyethylene as
Bakelite DYNH
Elayl
Grex
Hizex
Liquid ethyene
Carlona PXB
Ethylene, compressed
Olefiant gas
Bicolene C
Epolene C
Epolene E
Epolene N
Polyethylene, medium density
Aldyl A
Bulen A
Polyethylene granules, high density
BPE-I
CH2=CH2
Courlene-X3
Ethene, homopolymer, chlorinated, chlorosulfonated
Ethylene, pure
H2C=CH2
HI-Fax
poly(ethylene)
Polyethylene,chlorinated 140B
Alcowax 6
C2H4
AC1L1MA0
AC1O5DW5
Athylen [German]
OR1710
UN1038
UN1962
1,2-ethylene
CTK2H7852
Ethylene, refrigerated liquid (cryogenic liquid)
HSDB 168
Alathon 7140
Alathon 7511
Alithon 7050
Amoco 610A4
Bakelite DFD 330
CHEMBL117822
Ethylene (8CI)
91GW059KN7
Allied PE 617
Alphex FIT 221
Bakelite DHDA 4080
Bareco polywax 2000
C06547
C19503
Ethene (9CI)
DTXSID1026378
LS-2175
LS-2296
OR079736
OR079762
OR326652
OR336843
UN 1038
UN 1962
CHEBI:18153
ethan-1,2-diyl
R-1150
UNII-91GW059KN7
ACM2669898
AN-23824
CMC_13849
Ethylene, >=99.5%
Ethylene, >=99.9%
FCH1113777
Polyethylene as med Mol. Wt.
SC-46754
Bralen KB 2-11
Caswell No. 436
MFCD00084423
ZX-AT020153
Bareco wax C 7500
Polyethylene, low density, <=400 micron
AKOS015915514
EPA Pesticide Chemical Code 041901
Ethylene, 99.99%
FT-0626287
74-85-1
Ethylene, purum, >=99.9%
I14-54492
Polyethylene, low density, 1000 micron
I14-114237
9002-88-4
MCULE-9947181734
EINECS 200-815-3
33060-30-9
56453-76-0
87701-64-2
87701-65-3
MolPort-001-760-368
Ethylene, compressed [UN1962] [Flammable gas]
14736-EP2275408A1
14736-EP2284166A1
14736-EP2289483A1
14736-EP2289896A1
14736-EP2292608A1
14736-EP2295422A2
14736-EP2298749A1
14736-EP2316830A2
14736-EP2371806A1
14736-EP2371807A1
14736-EP2371823A1
14736-EP2377844A2
16123-EP2281563A1
16123-EP2308848A1
16123-EP2316459A1
38154-EP2272848A1
38154-EP2301927A1
38154-EP2311796A1
38154-EP2311797A1
38154-EP2311798A1
38154-EP2311799A1
38154-EP2374526A1
73866-EP2270101A1
73866-EP2289891A2
73866-EP2308926A1
Ethylene, Messer(R) CANGas, 99.98%
Ethylene, compressed [UN1962] [Flammable gas]
Polyethylene, UHMW, >150 micron, MW 3-6 million
Ethylene, puriss., >=99.95% (GC)
Ethylene, refrigerated liquid (cryogenic liquid) [UN1038] [Flammable gas]
Polyethylene rod, High Density, 16mm (0.63in) dia
Polyethylene rod, High Density, 19mm (0.75in) dia
Polyethylene rod, Low Density, 16mm (0.63in) dia
Polyethylene rod, Low Density, 19mm (0.75in) dia
Polyethylene sheet, High Density, 12.7mm (0.5in) thick
Polyethylene sheet, Low Density, 12.7mm (0.5in) thick
Polyethylene sheet, Low Density, 4.8mm (0.19in) thick
Ethylene, refrigerated liquid (cryogenic liquid) [UN1038] [Flammable gas]
Polyethylene rod, High Density, 12.7mm (0.5in) dia
Polyethylene rod, Low Density, 12.7mm (0.5in) dia
Polyethylene sheet, High Density, 1.6mm (0.063in) thick
Polyethylene sheet, High Density, 6.35mm (0.25in) thick
Polyethylene sheet, Low Density, 1.6mm (0.063in) thick
Polyethylene sheet, Low Density, 6.35mm (0.25in) thick
Polyethylene rod, High Density, 6.35mm (0.25in) dia
Polyethylene rod, Low Density, 6.35mm (0.25in) dia
Polyethylene sheet, High Density, 3.18mm (0.125in) thick
Polyethylene sheet, Low Density, 3.18mm (0.125in) thick
Microorganism:

Yes

IUPAC nameethene
SMILESC=C
InchiInChI=1S/C2H4/c1-2/h1-2H2
FormulaC2H4
PubChem ID6325
Molweight28.054
LogP1.11
Atoms6
Bonds5
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkenes

mVOC Specific Details

Volatilization
The Henry's Law constant for ethylene is 0.228 atm-cu m/mole(1). This Henry's Law constant indicates that ethylene is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 30 minutes(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 2 days(SRC). Ethylene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Ethylene is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 5.21X10+4 mm Hg(3).
Literature: (1) Wasik SP, Tsang W; J Phys Chem 74: 2970-6 (1970) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
The Koc of ethylene is estimated as 98(SRC), using a log Kow of 1.13(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that ethylene is expected to have high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 4 (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
5.21X10+4 mm Hg at 25 deg C /Extrapolated/Daubert, 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
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaPseudomonas Solanacearumn/aStotzky and Schenk, 1976
BacteriaStreptomyces Spp.n/aStotzky and Schenk, 1976
FungiAspergillus Clavatusn/aStotzky and Schenk, 1976
FungiBlastomyces Dermatitidisn/aStotzky and Schenk, 1976
FungiCeratocystis Fimbriatan/aStotzky and Schenk, 1976
FungiMucor Hiemalisn/aStotzky and Schenk, 1976
FungiPenicillium Digitatumn/aStotzky and Schenk, 1976
FungiTuber Borchii 43BOInduce alterations in root morphology of the host Cistus incanus and the nonhost Arabidopsis (Arabidopsis thaliana ; i.e. primary root shortening, lateral root formation, root hair stimulation)Splivallo et al., 2009
FungiTuber Borchii ATCC 96540Induce alterations in root morphology of the host Cistus incanus and the nonhost Arabidopsis (Arabidopsis thaliana ; i.e. primary root shortening, lateral root formation, root hair stimulation)Splivallo et al., 2009
FungiTuber MelanosporumInduce alterations in root morphology of the host Cistus incanus and the nonhost Arabidopsis (Arabidopsis thaliana ; i.e. primary root shortening, lateral root formation, root hair stimulation)Splivallo et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Sp.n/an/a
BacteriaPseudomonas Solanacearumn/an/a
BacteriaStreptomyces Spp.n/an/a
FungiAspergillus Clavatusn/an/a
FungiBlastomyces Dermatitidisn/an/a
FungiCeratocystis Fimbriatan/an/a
FungiMucor Hiemalisn/an/a
FungiPenicillium Digitatumn/an/a
FungiTuber Borchii 43BOMalt extract agar SPME-GC-MS
FungiTuber Borchii ATCC 96540Malt extract agar SPME-GC-MS
FungiTuber MelanosporumMalt extract agar SPME-GC-MS


1-phenylethanone

Mass-Spectra

Compound Details

Synonymous names
methylphenylketone
phenylmethylketone
Benzoylmethide
Phenylethanone
ACETOPHENONE
Acetylbenzene
Acetylbenzol
acetylphenyl
Acetofenon
Acetophenon
Acetophenone;Hypnone
ACETOPHE
KWOLFJPFCHCOCG-UHFFFAOYSA-N
Acetophenone, analytical standard
Benzoyl methide
Hypnone
Dymex
1-Phenylethanone
Methyl phenyl ketone
methyl-phenyl ketone
Phenyl methyl ketone
AC0
AC1Q1JXH
1-phenyl-ethanone
C8H8O
Ethanone,1-phenyl
Ketone, methyl phenyl
SCHEMBL737
4-acetyl-benzene
AC1L1OP7
Acetofenon [Czech]
Benzene, acetyl-
K773
KSC448E4P
ARONIS25343
Ketone, methyl phenyl-
NSC7635
A0061
Acetophenone, TraceCERT(R), certified reference material
c0117
HSDB 969
RK493WHV10
WLN: 1VR
1-Phenyl-1-ethanone
1-phenylethan-1-one
ACMC-209sb9
CHEMBL274467
DB04619
RP19373
bmse000286
C07113
CCRIS 1341
RCRA waste number U004
UNII-RK493WHV10
ZINC896628
AK110129
BC206207
DTXSID6021828
Ethanone, 1-phenyl-
FEMA Number 2009
LS-2538
NSC 7635
NSC-7635
OR000437
OR250279
OR275196
OR382463
OR382464
SBB040241
SCHEMBL8170205
USAF EK-496
ZB015099
Acetophenone, >=98%, FG
CHEBI:27632
DSSTox_CID_1828
AJ-24240
AN-24497
ANW-40963
DSSTox_GSID_21828
SC-18041
SC-32943
SCHEMBL13341485
ST2406627
BDBM50236986
DSSTox_RID_76353
MFCD00008724
ZINC00896628
AI3-00575
KB-160359
RTR-025760
ST45054137
Acetophenone, ReagentPlus(R), 99%
AKOS000119011
I01-6127
J-519533
RCRA waste no. U004
Z57127548
4CH-018671
Acetophenone, natural, 98%, FG
FEMA No. 2009
FT-0631709
FT-0694812
98-86-2
Acetophenone, 99% 500ml
Tox21_202422
Tox21_300343
F0001-2322
CAS-98-86-2
ETHYL, 2-OXO-2-PHENYL-
Acetophenone, >=98.0% (GC)
MCULE-4710225344
NCGC00248000-01
NCGC00248000-02
NCGC00254370-01
NCGC00259971-01
EINECS 202-708-7
624-EP2270006A1
624-EP2272835A1
624-EP2272844A1
624-EP2275411A2
624-EP2275418A1
624-EP2275427A1
624-EP2284165A1
624-EP2301923A1
624-EP2301983A1
624-EP2305672A1
624-EP2305682A1
624-EP2308848A1
624-EP2308851A1
624-EP2308857A1
624-EP2308865A1
624-EP2308869A1
624-EP2308879A1
624-EP2311846A1
624-EP2314295A1
624-EP2314558A1
624-EP2314583A1
624-EP2371831A1
MolPort-000-871-218
36678-EP2308851A1
36678-EP2311801A1
36678-EP2311802A1
36678-EP2311803A1
36678-EP2371814A1
37407-EP2311802A1
37407-EP2311803A1
Acetophenone, puriss. p.a., >=99.0% (GC)
InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H
Microorganism:

Yes

IUPAC name1-phenylethanone
SMILESCC(=O)C1=CC=CC=C1
InchiInChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
FormulaC8H8O
PubChem ID7410
Molweight120.151
LogP1.53
Atoms17
Bonds17
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationBenzenoids Ketones

mVOC Specific Details

Volatilization
The Henry's Law constant for acetophenone was measured as 1.04X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that acetophenone 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 61 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 32 days(SRC). Acetophenone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Acetophenone is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.397 mm Hg(3).
Literature: (1) Betterton EA et al; Atmos Environ 25A: 1473-77 (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) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1989)
Soil Adsorption
The Koc of acetophenone was measured as 10, using an agricultural soil obtained from Northeastern China(1). According to a classification scheme(2), this Koc value suggests that acetophenone is expected to have very high mobility in soil(SRC).
Literature: (1) Ding Y, Wang L; Toxicol Environ Chem 78: 1-9 (2000) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #The experimental and estimated log Koc for acetophenone in several soils and sediments ranged from 1.34-2.43(1-6,8). These values are indicative of medium to high mobility in soil and low adsorption to sediments(7).
Literature: (1) Bahnick DA, Doucette WJ; Chemosphere 17: 1703-15 (1988) (2) Sabljic A; Enviorn Sci Technol 21: 358-66 (1987) (3) Banwart WL et al; J Environ Sci Health B15: 165-79 (1980) (4) Hodson J, Williams NA; Chemosphere 17: 67-77 (1988) (5) Gerstl Z, Mingelgrin U; J Environ Sci Health B19: 297-312 (1984) (6) Khan A et al; Soil Sci 128: 297-302 (1979) (7) Swann RL et al; Res Rev 85: 17-28 (1983) (8) Southworth GR, Keller JL; Water Air Soil Poll 28: 239-48 (1986)
Vapor Pressure
PressureReference
0.397 mm Hg @ 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
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiMortierella Isabellinamor horizon of a spruce forest soil southeastern SwedenBengtsson et al 1991
BacteriaAchromobacter Xylosoxidans AF411019Nematicidal activitycow dungXU et al., 2015
BacteriaArthrobacter Nicotianae JQ071518Nematicidal activitycow dungXU et al., 2015
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
BacteriaProteus Vulgaris Sp.nanaSu et al., 2016
BacteriaProvidencia Rettgeri YMF3·00150nanaSu et al., 2016
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201nanaSu et al., 2016
BacteriaPseudochrobactrum Saccharolyticum AM180484Nematicidal activitycow dungXU et al., 2015
BacteriaPseudomonas Chlororaphis R47narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Frederiksbergensis S04naphyllosphere 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
BacteriaPseudomonas Veronii R02narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Vranovensis R01narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaStenotrophomonas MaltophiliaclinicPreti., 2009
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
Fungi Aspergillus ClavatusSeifert and Kling 1982
FungiBjerkandera Adusta CBS 595.78n/aLapadatescu et al., 2000
Fungi Mortierella IsabellinaBengtsson et al. 1991
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiTrametes Suaveolensnanear Zachersmühle, Göppingen, southern GermanyRösecke et al., 2000
Fungi Verticillium BulbillosumBengtsson et al. 1992
FungiNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber BorchiiNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
BacteriaBacillus SimplexReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus SubtilisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus WeihenstephanensisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaStenotrophomonas MaltophiliaReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaStreptomyces LateritiusReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
FungiCladosporium CladosporiodesHedlund et al 1995
FungiCladosporium HerbarumHedlund et al 1995
FungiPenicillium SpinulosumHedlund et al 1995
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiMortierella Isabellinamalt extact agardiethyl extraction, GC-MSno
BacteriaAchromobacter Xylosoxidans AF411019LB liquidSPME-GC/MS
BacteriaArthrobacter Nicotianae JQ071518LB liquidSPME-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
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/an/a
BacteriaProteus Vulgaris Sp.LB mediumSPME-GC/MSNo
BacteriaProvidencia Rettgeri YMF3·00150LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Saccharolyticum AM180484LB liquidSPME-GC/MS
BacteriaPseudomonas Chlororaphis R47LB mediumGC/MSYes
BacteriaPseudomonas Frederiksbergensis S04LB mediumGC/MSYes
BacteriaPseudomonas Jessenii S34LB mediumGC/MSYes
BacteriaPseudomonas Syringae S22LB mediumGC/MSYes
BacteriaPseudomonas Veronii R02LB mediumGC/MSYes
BacteriaPseudomonas Vranovensis R01LB mediumGC/MSYes
BacteriaStenotrophomonas MaltophiliaBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
Fungi Aspergillus Clavatusno
FungiBjerkandera Adusta CBS 595.78Minimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
Fungi Mortierella Isabellinano
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiTrametes SuaveolensnaGC/MSNo
Fungi Verticillium Bulbillosumno
FungiNoneNoneYes
FungiTuber BorchiiNoneNoneYes
FungiTuber MelanosporumNoneNoneYes
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
FungiCladosporium CladosporiodesGC-MSno
FungiCladosporium HerbarumGC-MSno
FungiPenicillium SpinulosumGC-MSno


1-methoxy-3-methylbenzene

Mass-Spectra

Compound Details

Synonymous names
OSIGJGFTADMDOB-UHFFFAOYSA-N
3-Methylmethoxybenzene
m-Methylanisole
M-METHOXYTOLUENE
3-Methoxytoluene
3-Methylanisole
AC1L1OYY
m-Methyl anisole
m-Cresyl methyl ether
UI9I3Y6WTZ
Methyl m-cresyl ether
Methyl 3-methylphenyl ether
m-Cresol methyl ether
3-methoxy toluene
3-methyl anisole
Methyl m-tolyl ether
METHYL-M-TOLYL ETHER
UNII-UI9I3Y6WTZ
ACMC-1C3GF
1-Methoxy-3-methylbenzene
1-Methyl-3-methoxybenzene
3-Methyl-1-methoxybenzene
3-methoxy-1-methylbenzene
3-Cresol methyl ether
7907AF
SCHEMBL12353
NSC6255
CTK1A5099
M0151
CHEMBL349791
RP19469
AS01016
Anisole, m-methyl-
STR09347
1-Methoxy-3-methyl-benzene
3-Methylanisole, 99%
FR-1366
Jsp000166
NSC 6255
NSC-6255
DTXSID2051500
OR034385
OR145939
AK133073
SBB061028
ZINC1693360
A800280
SC-22692
ANW-14378
SCHEMBL12015250
CJ-06539
CJ-28311
AJ-30191
TRA0054603
KB-48840
LABOTEST-BB LTBB003020
LS-20215
MFCD00008395
ZINC01693360
BDBM50008537
TR-000255
ST51047105
ST24038069
AI3-19476
RTR-000255
DB-012728
AKOS000121157
W-108936
I01-5100
FT-0628957
Benzene, 1-methoxy-3-methyl-
100-84-5
MCULE-7649681864
EINECS 202-893-4
MolPort-001-768-406
InChI=1/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H
Microorganism:

Yes

IUPAC name1-methoxy-3-methylbenzene
SMILESCC1=CC(=CC=C1)OC
InchiInChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3
FormulaC8H10O
PubChem ID7530
Molweight122.167
LogP2.33
Atoms19
Bonds19
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids ethers ketones

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Fungin/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiNoneFortywoodland of the Basilicata regionMauriello et al., 2004
FungiAspergillus Candiduscompost Fischer et al. 2014
FungiPenicillium Expansumcompost Fischer et al. 2014
FungiTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber BorchiiT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber Brumalen/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 Mesentericumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
Fungi Aspergillus ClavatusSeifert and Kling 1982
Fungi Penicillium CommuneNilsson et al. 1996
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiPenicillium ExpansumAzeem et al. 2013
FungiTuber Brumalen/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Mesentericumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber MiesentericumNoneNone March et al., 2006
FungiAmpelomyces Sp. F-a-3nanaNaznin et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Fungin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiNonemicroextraction–gas chromatography–mass spectrometry analysis (SPME–GC–MS)No
FungiAspergillus Candidusyest extract sucroseTenax/GC-MSno
FungiPenicillium Expansumyest extract sucroseTenax/GC-MSno
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber BorchiiYes
FungiTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/an/a
FungiTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi Aspergillus Clavatusno
Fungi Penicillium Communeno
FungiPenicillium Commune PittMEAGC/MS
FungiPenicillium Expansumyes
FungiTuber Brumalen/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Mesentericumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber MiesentericumNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiAmpelomyces Sp. F-a-3naSPME-GC/MSNo


Hexan-2-ol

Mass-Spectra

Compound Details

Synonymous names
n-Butylmethylcarbinol
QNVRIHYSUZMSGM-UHFFFAOYSA-N
Methylamyl alcohol
Butyl methyl carbinol
sec-Hexanol
2-Hydroxyhexane
AC1L1ZAC
sec-Hexyl alcohol
2-HEXANOL
AC1Q76NX
AC1Q2V8A
2-Hexyl Alcohol
ACMC-20apgv
ACMC-1AX1F
Pentanol, methyl-
2-Hexanol, analytical standard
CHEMBL45425
SCHEMBL15074
NSC3706
hexan-2-ol
1-Pentanol,methyl-
CTK1C5301
NE10337
n-Hexan-2-ol
SBB061290
AK113873
LP087041
OR028088
NSC-3706
NSC 3706
Hexanol-(2)
CHEBI:88370
TRA0064206
ANW-34333
AN-41103
AN-22037
LS-75377
2-Hexanol, >=98%
ST2419413
TL8004237
MFCD00004585
n-C4H9CH(OH)CH3
LMFA05000467
2-Hexanol, 99%
(RS)-2-hexanol
KB-254237
RTR-021561
ST51047320
TR-021561
I14-4182
I14-4181
AKOS009156480
FT-0605145
FT-0612491
FT-0605317
BRN 1718996
I14-19371
PENTYL, 4-HYDROXY-1-METHYL-
626-93-7
MCULE-6558228722
2-Hexanol, (S)-
2-Hexanol, (R)-
EINECS 210-971-4
69203-06-1
54972-97-3
37769-60-1
20281-86-1
(s)-(+)-hexanol
(+/-)-2-Hexanol
4-01-00-01708 (Beilstein Handbook Reference)
2-Hexanol, (.+/-.)-
(+/-)-2-Hexanol, 99% 25g
Microorganism:

Yes

IUPAC namehexan-2-ol
SMILESCCCCC(C)O
InchiInChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3
FormulaCH3(CH2)3CHOHCH3
PubChem ID12297
Molweight102.177
LogP1.67
Atoms21
Bonds20
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Fungi Aspergillus ClavatusSeifert et al. 1982
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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Fungi Aspergillus Clavatusno
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


2-ethyl-5-methylpyridine

Mass-Spectra

Compound Details

Synonymous names
COHDGTRFTKHYSJ-UHFFFAOYSA-N
AC1LASIW
2-Ethyl-5-methylpyridine
6-Ethyl-3-methylpyridine
9500AA
CTK0E3022
SCHEMBL469189
2-ETHYL-5-METHYL-PYRIDINE
5-Methyl-2-ethyl pyridine
HE028602
AX8216447
KB-68620
FCH1163456
DTXSID20334051
ANW-68991
AK-55014
AJ-84784
ZINC32150481
TC-157736
AKOS016005917
Pyridine, 2-ethyl-5-methyl-
18113-81-0
Microorganism:

Yes

IUPAC name2-ethyl-5-methylpyridine
SMILESCCC1=NC=C(C=C1)C
InchiInChI=1S/C8H11N/c1-3-8-5-4-7(2)6-9-8/h4-6H,3H2,1-2H3
FormulaC8H11N
PubChem ID519519
Molweight121.183
LogP2.1
Atoms20
Bonds20
H-bond Acceptor1
H-bond Donor0
Chemical Classificationpyridines nitrogen containing compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Fungi Aspergillus ClavatusSeifert and King 1983
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Fungi Aspergillus Clavatusno


2-methylpyridine

Mass-Spectra

Compound Details

Synonymous names
METHYLPYRIDINE
alpha-Methylpyridine
BSKHPKMHTQYZBB-UHFFFAOYSA-N
Picoline
alphap
o-Methylpyridine
Alpha picoline
alpha-Picoline
2-METHYLPYRIDINE
2-methylpridine
a-picoline
o-Picoline
AC1L1PZF
2-Picoline
PICOLINE, ALPHA
.alpha.-Methylpyridine
2-Methyl pyridine
2-METHYL-PYRIDINE
2-Pyridylmethyl radica1
2-Mepy
2-methyl-pyridin
AC1Q2R2B
2-Picoline, analytical standard
Picoline (Related)
Pyridine, methyl-
.alpha.-Picoline
ACMC-20aj4x
CHEMBL15732
NSC3409
PubChem15899
2-Picoline-d7
CTK0H6378
HSDB 101
P0415
AC14933
AM81276
BIDD:ER0295
RP17904
A15108
C14447
CCRIS 1721
Picoline, .alpha.
RCRA waste number U191
2-Methylpyridine, 98%
AK106183
DTXSID9021899
HE000129
HE140269
HE144670
HE306970
NSC 3409
NSC-3409
Pyridine, 2-methyl-
STL268873
CHEBI:50415
DSSTox_CID_1899
3716Q16Q6A
AI3-2409
AN-22539
DSSTox_GSID_21899
KB-25560
SC-16377
ST2417109
TRA0005960
TRA0055495
WLN: T6NJ B1
2-Methylpyridine-Pyridine, 2-methyl-
DSSTox_RID_76392
MFCD00006332
ZINC38192546
AI3-24109
DB-023694
KB-232113
LS-109608
NCIOpen2_007826
NCIOpen2_007919
RT-000701
UNII-3716Q16Q6A
AKOS000119190
J-510091
RCRA waste no. U191
ZINC328578702
FT-0613358
Tox21_111951
Tox21_201693
109-06-8
F0001-0192
1333-41-1
MCULE-3857746542
NCGC00160644-01
NCGC00160644-02
NCGC00259242-01
CAS-109-06-8
EINECS 203-643-7
45505-34-8
82005-07-0
2-Picoline, 98% 100ml
MolPort-019-379-301
o-Picoline [UN2313] [Flammable liquid]
68007-EP2277864A1
68007-EP2308874A1
72795-EP2277878A1
72795-EP2305652A2
72795-EP2309584A1
o-Picoline [UN2313] [Flammable liquid]
2-Methylpyridine, Lonza quality, >=99.0% (GC)
InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H
Microorganism:

Yes

IUPAC name2-methylpyridine
SMILESCC1=CC=CC=N1
InchiInChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3
FormulaC5H4N(CH3)
PubChem ID7975
Molweight93.129
LogP0.89
Atoms14
Bonds14
H-bond Acceptor1
H-bond Donor0
Chemical Classificationnitrogen compounds pyridines

mVOC Specific Details

Volatilization
The Henry's Law constant for 2-methylpyridine is 9.96X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that 2-methylpyridine 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 4 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 30 days(SRC). 2-Methylpyridine's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). 2-Methylpyridine is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 11.2 mm Hg at 25 deg C(3). 2-Methylpyridine is a weak base with a pKa of 5.96(4), which indicates this compound will partially exist in the protonated form in acidic conditions, and no volatilization from water or moist soil will occur for the cation(SRC). In mineral salts-soil suspensions incubated at 28 deg C, 15% was volatilized in 24 days(5). Volatilization from soil alone was only 2-3% after 60 days(6).
Literature: (1) Andon RJL et al; J Amer Chem Soc 76: 3188-96 (1954) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Chao J et al; J Phys Chem Ref Data 12: 1033-63 (1983) (4) Scriven EFV et al; Pyridine and Pyridine Derivatives. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2014). New York, NY: John Wiley & Sons. Online Posting Date: Dec 2, 2005. (5) Sims GK, Sommers LE; Environ Toxicol Chem 5: 503-9 (1986) (6) Sims GK, Sommers LE; J Environ Qual 14: 480-4 (1985)
Soil Adsorption
The sorption behavior of 2-methylpyridine was studied in soil column tests using 5 Eurosoil reference soils having organic carbon content ranging from 0.33-1.85% and pH ranging from 5.2-8.6(1); measured Kd values ranging from 0.08 to 6.52(1) correspond to calculated Koc values of 4, 38, 70, 100 and 215(SRC); the lowest Koc value of 4 corresponds to Eurosoil 2 which had the highest pH value(8.6). The pKa of 2-methylpyridine is 5.96(2), indicating that this compound will exist partially in cation form in the environment and cations generally adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(3). In the Eurosoil column tests(1), lowest adsorption occurred when 2-methylpyridine was in non-ionized form(1). Sorption of 2-methylpyridine to soil is primarily controlled by cation exchange and surface complex formation(1,4). According to a classification scheme(5), the Koc values suggest that 2-methylpyridine is expected to have very high to moderate mobility in soil.
Literature: (1) Bi E et al; Environ Sci Technol 40: 5962-5970 (2006) (2) Scriven EFV et al; Pyridine and Pyridine Derivatives. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2014). New York, NY: John Wiley & Sons. Online Posting Date: Dec 2, 2005. (3) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (4) Bi E et al; Environ Sci Technol 41: 3172-3178 (2006) (5) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #Spectral studies of 2-methylpyridine adsorbed to hydrated and dehydrated silica indicate that hydrogen bonding occurs with silica surface silanols via the nitrogen atom on the pyridine ring and that this interaction is stronger than that between this compound and water(1). 2-Methylpyridine emerged under 2 soil column void volumes; soil columns were packed with soil cores from Rock Springs, WY to the original 1016 mm depth and shale-oil process water was used as the mobile phase(2); the pH and clay content of the soil were not specified(2); this indicates that soil is an effective adsorbent when less than this void volume of retort water is applied (as in small spills)(2); rainfall leaching after a spill will also probably enhance solute migration(2). When 2-methylpyridine was incubated at 28 deg C in a soil inoculum, 4.8% was sorbed by soil(3).
Literature: (1) Ringwald SC, Pemberton JE; Environ Sci Technol 34: 259-65 (2000) (2) Leenheer JA, Stuber HA; Environ Sci Technol 15: 1467-75 (1981) (3) Sims GK, Sommers LE Environ Toxicol Chem 5: 503-9 (1986)
Vapor Pressure
PressureReference
11.2 mm Hg at 25 deg CChao J et al; J Phys Chem Ref Data 12: 1033-63 (1983)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens UCMB5113nanaAsari et al., 2016
Fungi Aspergillus ClavatusSeifert and King 1982
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens UCMB5113TSA/LBAGC/MSNo
Fungi Aspergillus Clavatusno