Results for:
Species: Carnobacterium divergens

2-ethylphenol

Mass-Spectra

Compound Details

Synonymous names
2-ETHYLPHENOL
90-00-6
o-Ethylphenol
Phlorol
Phenol, o-ethyl-
Phenol, 2-ethyl-
ETHYLPHENOL
1-Ethyl-2-hydroxybenzene
1-Hydroxy-2-ethylbenzene
Phenol, ethyl-
Florol
o-Ethyl phenol
2-Ethyl-phenol
25429-37-2
NSC 10112
o-Hydroxyethylbenzene
MFCD00002249
DTXSID1022479
CHEBI:34275
355O0P4JU7
NSC-10112
Florol [Czech]
DTXCID702479
CAS-90-00-6
Benzene, 1-ethyl-2-hydroxy-
CCRIS 6038
HSDB 5267
EINECS 201-958-4
BRN 1099397
UNII-C27Y543KVA
UNII-355O0P4JU7
2-ethyl phenol
2-Ethylphenol, 99%
2-ETHYLPHENOL [MI]
SCHEMBL51108
4-06-00-03011 (Beilstein Handbook Reference)
BIDD:ER0661
C27Y543KVA
CHEMBL321029
SGCUT00114
NSC10112
STR06133
to_000008
Tox21_202327
Tox21_302885
AKOS000119353
MCULE-1491819809
NCGC00091780-01
NCGC00091780-02
NCGC00256439-01
NCGC00259876-01
2-Ethylphenol 100 microg/mL in Methanol
SY012952
2-Ethylphenol 1000 microg/mL in Methanol
DB-021047
METACRESOL IMPURITY E [EP IMPURITY]
CS-0152504
E0160
NS00020546
EN300-20199
A15993
G69374
2-Ethylphenol, PESTANAL(R), analytical standard
J-509333
Q27115959
Z104477226
InChI=1/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H
JZ1
Microorganism:

Yes

IUPAC name2-ethylphenol
SMILESCCC1=CC=CC=C1O
InchiInChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
FormulaC8H10O
PubChem ID6997
Molweight122.16
LogP2.5
Atoms9
Bonds1
H-bond Acceptor1
H-bond Donor1
Chemical Classificationbenzenoids aromatic compounds phenols alkylphenols
CHEBI-ID34275
Supernatural-IDSN0158064

mVOC Specific Details

Boiling Point
DegreeReference
204.5 °C peer reviewed
Volatilization
The Henry's Law constant for 2-ethylphenol is estimated as 4.6X10-6 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 0.153 mm Hg at 25 deg C(1), and water solubility, 5340 mg/L at 25 deg C(2). This value indicates that 2-ethylphenol will volatilize from water surfaces(3,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 9 days(3,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 68 days(3,SRC). 2-Ethylphenol's values for vapor pressure(1) and estimated Henry's Law constant(1,2,SRC) indicate that volatilization from dry and moist soil surfaces is possible, but is not likely to be a major fate process for this compound(SRC).
Literature: (1) Biddiscombe DP et al; J Chem Soc. pp. 5764-8 (1963) (2) Mueller M, Klein W; Chemosphere 25: 769-82 (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 2-ethylphenol is estimated as approximately 530(SRC), using a measured log Kow of 2.47(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 2-ethylphenol has moderate to low mobility in soil(SRC).
Literature: (1) Hansch C, Leo AJ; Pomona College Medicinal Chemistry Project. Claremont, CA. Log P Database (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
0.153 mm Hg at 25 deg C.Biddiscombe DP et al; J Chem Soc pp. 5764-8 (1963)
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaSerratia Proteamaculansn/aNAErcolini et al. 2009
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaPseudomonas Fragin/aNAErcolini et al. 2009
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaSerratia Proteamaculansn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


2,6-ditert-butyl-4-methylphenol

Mass-Spectra

Compound Details

Synonymous names
2,6-Di-tert-butyl-4-methylphenol
128-37-0
Butylhydroxytoluene
2,6-Di-tert-butyl-p-cresol
2,6-Di-t-butyl-4-methylphenol
Ionol
DBPC
Stavox
BHT
Impruvol
Ionol CP
Dalpac
Deenax
Dibunol
Ionole
Kerabit
Topanol
Vianol
Antioxidant KB
Antioxidant 4K
Sumilizer BHT
Topanol O
Topanol OC
Vanlube PC
Antioxidant 29
Antioxidant 30
Antioxidant DBPC
Sustane BHT
Tenamene 3
Vanlube PCX
Nonox TBC
Tenox BHT
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-
Chemanox 11
Agidol
Catalin CAO-3
Ionol 1
Advastab 401
3,5-Di-tert-butyl-4-hydroxytoluene
BUKS
Parabar 441
2,6-ditert-butyl-4-methylphenol
Antrancine 8
Vulkanox KB
Catalin antioxydant 1
2,6-Di-tert-butyl-4-cresol
Ionol (antioxidant)
Paranox 441
2,6-Bis(1,1-dimethylethyl)-4-methylphenol
Antioxidant MPJ
Antioxidant 4
Alkofen BP
AO 4K
CAO 1
CAO 3
Di-tert-butyl-p-cresol
Di-tert-butyl-p-methylphenol
Swanox BHT
Antox QT
Tenamen 3
Agidol 1
Antioxidant 264
Bht (food grade)
o-Di-tert-butyl-p-methylphenol
Antioxidant T 501
Ional
Nocrac 200
AO 29
NCI-C03598
2,6-Di-tert-butyl-1-hydroxy-4-methylbenzene
2,6-Di-tert-butyl-p-methylphenol
2,6-Di-terc.butyl-p-kresol
Dbpc (technical grade)
4-Hydroxy-3,5-di-tert-butyltoluene
FEMA No. 2184
4-Methyl-2,6-tert-butylphenol
Butylhydroxytoluenum
Di-tert-butylcresol
AOX 4K
Dibutylhydroxytoluene
2,6-ditert-butyl-4-methyl-phenol
Ionol CP-antioxidant
P 21
2,6-DI-T-BUTYL-P-CRESOL
4-Methyl-2,6-di-tert-butylphenol
AOX 4
Butyl hydroxy toluene
CCRIS 103
Popol
HSDB 1147
BHT 264
Bht(food grade)
NSC 6347
NSC-6347
4-Methyl-2,6-di-terc. butylfenol
EINECS 204-881-4
Ionol BHT
Ralox BHT
2,6-Di-tert-butyl-4-hydroxytoluene
2,6-Di-tert-butyl-4-methyl-phenol
1-Hydroxy-4-methyl-2,6-di-tert-butylbenzene
MFCD00011644
2,6-ditertiary-butyl-p-cresol
Dbpc(technical grade)
DTXSID2020216
E321
CHEBI:34247
2,6-Di-tert-butyl-4-methylhydroxybenzene
AI3-19683
p-Cresol, 2,6-di-tert-butyl-
INS-321
1P9D0Z171K
2,6-bis(tert-butyl)-4-methylphenol
2,6-Di-tert-butylcresol
CHEMBL146
Di-tert-Butyl-4-methylphenol
DTXCID20216
INS NO.321
E-321
FEMA 2184
NSC6347
2,6-di-tert-butyl-4-methyl phenol
NCGC00091761-03
Tonarol
Toxolan P
Caswell No. 291A
2,6-DI(TERT-BUTYL-D9)-4-METHYLPHENOL-3,5,O-D3
Annulex BHT
BUTYLHYDROXYTOLUENE (EP MONOGRAPH)
BUTYLHYDROXYTOLUENE [EP MONOGRAPH]
CAS-128-37-0
Butylohydroksytoluenu
Butylohydroksytoluenu [Polish]
Di-tert-butyl-p-cresol (VAN)
di-tert-butyl-methylphenol
Di tert butyl methylphenol
2,6-Di-terc.butyl-p-kresol [Czech]
EPA Pesticide Chemical Code 022105
2,6 Di tert butyl p cresol
UNII-1P9D0Z171K
4-Methyl-2,6-di-terc. butylfenol [Czech]
2,6 Di t butyl 4 methylphenol
Lowinox BHT
Nipanox BHT
BHT Swanox
BHT, food grade
4-Methyl-2,6-di-t-butyl-phenol
2, food grade
2,6 Di tert butyl 4 methylphenol
3IM
Dibutyl-para-cresol
NAUGARD BHT
PERMANAX BHT
TOPANOL BHT
YOSHINOX BHT
ANTAGE BHT
TOPANOL OL
VANOX PC
IONOL K
Spectrum_001790
BHT FCC/NF
SpecPlus_000768
CATALIN CAO 3
Methyldi-tert-butylphenol
Spectrum3_001849
Spectrum5_001612
BHT [INCI]
Hydagen DEO (Salt/Mix)
BHT [FCC]
LUBRIZOL 817
ULTRANOX 226
EC 204-881-4
2,6-di-Butyl-para-cresol
2.6-di-t-butyl-p-cresol
SCHEMBL3950
2,6-ditert-butyl-p-cresol
p-Cresol,6-di-tert-butyl-
Di-tert-Butylparamethylphenol
BSPBio_003238
KBioSS_002281
2,6-di-tert.butyl-p-cresol
IONOL 330
MLS000069425
BIDD:ER0031
DivK1c_006864
P 21 (PHENOL)
SPECTRUM1600716
2,6-bis-tert-butyl-p-cresol
2,6-di-tert-butyl-paracresol
2,6-di-tert-butylmethylphenol
2,6-di-tert. butyl-p-cresol
2,6-di-tert.-butyl-p-cresol
T 501 (PHENOL)
2,6-di-tert-butyl-para-cresol
2,6-di-tert-Butyl-methylphenol
2,6-ditertbutyl-4-methylphenol
2,6-di-t butyl-4-methylphenol
2.6-di-t-butyl-4-methylphenol
KBio1_001808
KBio2_002280
KBio2_004848
KBio2_007416
KBio3_002738
2,6-di-tert-butyl-4-methylenol
2,6-di-tert-butyl-4methylphenol
2,6-di-tert-butyl4-methylphenol
2,6-di-tertbutyl-4-methylphenol
2,6-ditert.butyl-4-methylphenol
BHT1506
2,6-Di(tert-butyl)hydroxytoluene
18 - Anti-oxidants in copra oil
2,6-di(t-butyl)-4-methylphenol
2,6-di-t- butyl-4-methylphenol
2,6-di-t-butyl 4-methyl phenol
2,6-di-t-butyl-4-methyl phenol
2,6-di-t-butyl-4-methyl-phenol
3,5-di-t-butyl-4-hydroxytoluene
HMS2091E21
HMS2231M22
HMS3369G17
HMS3750M21
Pharmakon1600-01600716
2,1-dimethylethyl)-4-methylphenol
2,6-di-tert-butyl 4-methylphenol
2,6-di-tert-butyl-4 methylphenol
2,6-di-tert-butyl4-methyl phenol
2,6-di-tert.butyl-4-methylphenol
2,6-ditert.-butyl-4-methylphenol
2.6-di-tert-butyl-4-methylphenol
4-methyl-2,6-di-tert.butylphenol
2,6-di-ter-butyl-4-methyl-phenol
2,6-Di-tert.-Butyl4-methylphenol
2,6-ditertiarybutyl-4-methylphenol
2.6-di- t-butyl- 4-methylphenol
AMY40200
HY-Y0172
STR04334
2,6 -di-tert-butyl-4-methylphenol
2,6-di(tert-butyl)-4-methylphenol
2,6-Di-tert-butyl-p-cresol, 8CI
2,6-di-tert.-butyl-4-methylphenol
Tox21_113537
Tox21_201093
Tox21_303408
2,6-di-tert-butyl-p-cresol (BHT)
2,6-Di-tert-butyl-para-methylphenol
BDBM50079507
NSC759563
s6202
STL277184
2,6-di-tert. butyl-4-methyl phenol
2,6-Di-(tert-butyl)-4-methylphenol
AKOS000269037
Tox21_113537_1
CCG-207937
CS-W020053
MCULE-4627478482
NSC-759563
2,6-TERT-BUTYL-4-METHYLPHENOL
Phenol, 2,6-di-tert-butyl-4-methyl-
NCGC00091761-01
NCGC00091761-02
NCGC00091761-04
NCGC00091761-05
NCGC00091761-06
NCGC00091761-07
NCGC00257275-01
NCGC00258645-01
AC-10553
SMR000059076
2,6-Di-tert-butyl-4-methylphenol (BHT)
2,6-Di-tert-butyl-4-methylphenol, 99%
BUTYLHYDROXYTOLUENUM [WHO-IP LATIN]
SBI-0052890.P002
4-HYDROXY-3,5-DI-T-BUTYL-TOLUENE
2,6-Di-tert-butyl-4-methylphenol, >=99%
D0228
NS00010740
Phenol,6-bis(1,1-dimethylethyl)-4-methyl-
T 501
2,6-bis-(1,1-dimethylethyl)-4-methylphenol
4-Methyl-2,6- di(1,1-dimethylethyl)phenol
4-METHYL-2,6-DITERTIARY-BUTYL-PHENOL
EN300-52982
PK04_181024
2,6-Di-tert-butyl-1-hydroxy-4-methyl benzene
D02413
D77866
MLS-0146297.0001
AB00053233_09
Phenol, 3,5-bis(1,1-dimethylethyl)-4-methyl-
2,6-Bis(1,1-dimethylethyl)-4-methylphenol, 9CI
2,6-Di-tert-butyl-4-methylphenol, puriss., 99%
A937188
AC-907/25014329
Q221945
SR-01000735918
SR-01000735918-2
W-108376
9FC4DFC8-480D-487C-A74A-2EC9EECE92C4
BENZENE,1,3-DITERT.BUTYL,2-HYDROXY,5-METHYL
BRD-K53153417-001-01-3
BRD-K53153417-001-06-2
F0001-0395
Z764922868
2,6-Di-tert-butyl-4-methylphenol, purum, >=99.0% (GC)
WLN: 1X1 & 1 & R BQ E1 CX1 & 1 & 1
2,6-Di-tert-butyl-4-methylphenol, >=99.0% (GC), powder
2,6-Di-tert-butyl-4-methylphenol, SAJ first grade, >=99.0%
2,6-Di-tert-butyl-4-methylphenol, tested according to Ph.Eur.
3,5-Di-tert-4-butylhydroxytoluene (BHT), analytical standard
2,6-Di-tert-butyl-4-methylphenol 1000 microg/mL in Acetonitrile
Butylhydroxytoluene, European Pharmacopoeia (EP) Reference Standard
2,6-Di-tert-butyl-4-methylphenol, certified reference material, TraceCERT(R)
2,6-DI-TERT-BUTYL-P-CRESOL2,6-BIS(1,1-DIMETHYLETHYL)-4-METHYL-PHENOL
InChI=1/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H
Microorganism:

Yes

IUPAC name2,6-ditert-butyl-4-methylphenol
SMILESCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InchiInChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
FormulaC15H24O
PubChem ID31404
Molweight220.35
LogP5.3
Atoms16
Bonds2
H-bond Acceptor1
H-bond Donor1
Chemical Classificationaromatic compounds phenols benzenoids
CHEBI-ID34247
Supernatural-IDSN0249165

mVOC Specific Details

Boiling Point
DegreeReference
265 °C peer reviewed
Volatilization
The Henry's Law constant for 2,6-di-t-butyl-p-cresol is estimated as 2.5X10-3 atm-cu m/mole(SRC) using a fragment constant estimation method(1). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 6 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The volatilization half-life from a model pond is about 120 days when adsorption is considered(3). 2,6-Di-t-butyl-p-cresol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2,6-Di-t-butyl-p-cresol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 5.16X10-3 mm Hg(4).
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) Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical Data. 6th ed., New York, NY: McGraw-Hill (1984) (3) US EPA; EXAMS II Computer Simulation (1987) (4) Meylan WM, Howard PH; Chemosphere 26: 2293-99 (1993)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2,6-di-t-butyl-p-cresol can be estimated to be 1.5X10+4(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2,6-di-t-butyl-p-cresol is expected to be immobile in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 3, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
5.16X10-3 mm Hg at 25 deg CPerry RH, Green D; Perry's Chemical Handbook. Physical and Chemical Data. 6th ed., New York, NY: McGraw-Hill (1984)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Fluorescens0Medicago spp. plant rhizospheresHernández-León et al. 2015
ProkaryotaPaenibacillus Polymyxaantifungal effects against Rhizopus stoloniferisolated from an ancient tree Cryptomeria fortune and deposited in China General Microbiological Culture Collection Center (CGMCC No. 15733)Wu et al. 2020
EukaryotaGoffeauzyma Gilvescensinhibitory and promoting effects on the growth of different microorganismsisolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
ProkaryotaArthrobacter Agilisnarhizosphere of maize plantsVelázquez-Becerra et al. 2011
ProkaryotaShewanella Algaeinhibits mycelial growth of Aspergillus flavus and germination of Aspergillus flavus' conidiasea sediment in east China coastGong et al. 2015
ProkaryotaSerratia Proteamaculansn/aNAErcolini et al. 2009
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaPseudomonas Fragin/aNAErcolini et al. 2009
ProkaryotaChryseobacterium Sp.nanaTyc et al. 2015
ProkaryotaTsukamurella Sp.nanaTyc et al. 2015
ProkaryotaDyella Sp.nanaTyc et al. 2015
ProkaryotaJanthinobacterium Sp.nanaTyc et al. 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas FluorescensNutrient AgarSPME-GC-MSno
ProkaryotaPaenibacillus PolymyxaLB agar and M49 (minimal) mediaSPME/GC-MSyes
EukaryotaGoffeauzyma Gilvescensartificial nectar mediaGC-MSno
EukaryotaTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
EukaryotaTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
ProkaryotaArthrobacter AgilisLB mediumSPME-GC/MSno
ProkaryotaShewanella AlgaeNA mediumSPME-GC/MSyes
ProkaryotaSerratia Proteamaculansn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano
ProkaryotaChryseobacterium Sp.Tryptic soy broth agarGC/MS-Q-TOFno
ProkaryotaTsukamurella Sp.Tryptic soy broth agarGC/MS-Q-TOFno
ProkaryotaDyella Sp.Tryptic soy broth agarGC/MS-Q-TOFno
ProkaryotaJanthinobacterium Sp.Tryptic soy broth agarGC/MS-Q-TOFno


1,4-xylene

Mass-Spectra

Compound Details

Synonymous names
P-XYLENE
1,4-Dimethylbenzene
Para-Xylene
106-42-3
1,4-Xylene
p-Methyltoluene
p-Dimethylbenzene
p-Xylol
Benzene, 1,4-dimethyl-
4-Xylene
4-Methyltoluene
Chromar
Scintillar
1,4-Dimethylbenzol
paraxylene
CCRIS 910
NSC 72419
HSDB 136
EINECS 203-396-5
UNII-6WAC1O477V
6WAC1O477V
DTXSID2021868
CHEBI:27417
AI3-52255
NSC-72419
68650-36-2
CHEMBL31561
p-Xylene-alpha,alpha'-13C2
DTXCID701868
EC 203-396-5
MFCD00008556
Xylene, p-
Benzene, p-dimethyl-
p-Xylenes
Xylene, p-isomer
PXY
p-Xylol (DOT)
1,4-dimethyl benzene
1,4-dimethyl-benzene
P-XYLENE [MI]
4-XYLENE [HSDB]
bmse000834
p-Xylene, analytical standard
BENZENE,1,4-DIMETHYL
WLN: 1R D1
p-Xylene, anhydrous, >=99%
p-Xylene, for synthesis, 99%
DTXSID90178045
187l
p-Xylene, for HPLC, >=99%
p-Xylene, ReagentPlus(R), 99%
NSC72419
p-Xylene 10 microg/mL in Methanol
Tox21_201113
BDBM50008567
Benzene, 1,2(or 1,4)-dimethyl-
c0083
STL264212
AKOS000121124
MCULE-3769448716
p-Xylene 5000 microg/mL in Methanol
p-Xylene, purum, >=98.0% (GC)
NCGC00091661-01
NCGC00091661-02
NCGC00258665-01
68411-39-2
CAS-106-42-3
p-Xylene, SAJ first grade, >=99.0%
p-Xylene [UN1307] [Flammable liquid]
p-Xylene, SAJ special grade, >=99.0%
NS00001217
S0649
X0014
X0044
EN300-24549
p-Xylene, puriss. p.a., >=99.0% (GC)
C06756
J-001588
J-524068
Q3314420
F0001-0120
Z199056432
InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H
p-Xylene, Pharmaceutical Secondary Standard; Certified Reference Material
136777-61-2
25951-90-0
Microorganism:

Yes

IUPAC name1,4-xylene
SMILESCC1=CC=C(C=C1)C
InchiInChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
FormulaC8H10
PubChem ID7809
Molweight106.16
LogP3.2
Atoms8
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
CHEBI-ID27417
Supernatural-IDSN0378172

mVOC Specific Details

Boiling Point
DegreeReference
138.3 °C peer reviewed
Volatilization
The Henry's Law constant for 4-xylene is measured as 6.90X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 4-xylene 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 3.1 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 4.1 days(SRC). 4-Xylene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 4-Xylene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 8.84 mm Hg(3).
Literature: (1) Foster P et al; Fresen Environ Bull 3: 318-323 (1994) (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)
Soil Adsorption
Koc values of 246 and 540 have been measured for 4-xylene in silt and sandy loam soils respectively(1). A Koc value of 204 was measured for 4-xylene using sandy aquifer materials(2). A median experimental Koc value of 295 has also been reported(3). According to a classification scheme(4), these Koc values suggest that 4-xylene is expected to have moderate to low mobility in soil. A soil leaching column study estimated a 4-xylene Koc of 331 using a chromatographic methodology(5). Another soil column leaching study estimated a Koc range of 118-298 based on HPLC measurement(6).
Literature: (1) Walton BT et al; J Environ Qual 21: 552-558 (1992) (2) Abdul AS et al; Hazard Waste & Hazard Mater 4: 211-22 (1987) (3) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (Supporting information) (2006) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Xu F et al; J Environ Qual 30: 1618-1623 (2001) (6) ECHA; Search for Chemicals. p-Xylene (CAS 106-42-3) Registered Substances Dossier. European Chemical Agency; Available from, as of June 27, 2016: http://echa.europa.eu/
Vapor Pressure
PressureReference
8.84 mm Hg at 25 deg CChao J et al; J Phys Chem Ref Data 12: 1033-66 (1983)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Subtilisisolate from rhizosphere of potato in Shandong and Hebei Province in ChinaZhang et al. 2020
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaEscherichia ColiNACeleiro et al. 2020
ProkaryotaProteus MirabilisNACeleiro et al. 2020
ProkaryotaPseudomonas AeruginosaNACeleiro et al. 2020
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
ProkaryotaAzospirillum Brasilensepromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
ProkaryotaBacillus Pumiluspromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaEscherichia Colipromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaBurkholderia Tropican/aNATenorio-Salgado et al. 2013
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
EukaryotaTrichoderma Pseudokoningiin/aNAWheatley et al. 1997
EukaryotaPaecilomyces Variotiinacompost, soils, food productsSunesson et al. 1995
ProkaryotaSerratia Proteamaculansn/aNAErcolini et al. 2009
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaPseudomonas Fragin/aNAErcolini et al. 2009
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaHanseniaspora UvarumNANAGe et al. 2021
EukaryotaSaccharomycopsis CrataegensisNANAGe et al. 2021
EukaryotaMetschnikowia PulcherrimaNANAGe et al. 2021
EukaryotaPichia KluyveriNANAGe et al. 2021
EukaryotaRhodosporidiobolus LusitaniaeNANAGe et al. 2021
EukaryotaKluyveromyces MarxianusJi et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus SubtilisLB mediaHS-SPME/GC-MSyes
ProkaryotaStaphylococcus EpidermidisBHI media, MHB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaEscherichia ColiSPME/GC-MSno
ProkaryotaProteus MirabilisSPME/GC-MSno
ProkaryotaPseudomonas AeruginosaSPME/GC-MSno
EukaryotaTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
ProkaryotaAzospirillum BrasilenseTSASPME-GCno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaEscherichia ColiTSASPME-GCno
ProkaryotaBurkholderia TropicaPotato dextrose agarHeadspace trapping/ GC-MSno
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
EukaryotaTrichoderma PseudokoningiiMalt extractGC/MSno
EukaryotaPaecilomyces VariotiiDG18,MEAGC/MSno
ProkaryotaSerratia Proteamaculansn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaHanseniaspora Uvarumgrape juiceLC-15C HPLCno
EukaryotaSaccharomycopsis Crataegensisgrape juiceLC-15C HPLCno
EukaryotaMetschnikowia Pulcherrimagrape juiceLC-15C HPLCno
EukaryotaPichia Kluyverigrape juiceLC-15C HPLCno
EukaryotaRhodosporidiobolus Lusitaniaegrape juiceLC-15C HPLCno
EukaryotaKluyveromyces MarxianusSauce Meat during StorageSPME–GC–MSno


1,2-xylene

Mass-Spectra

Compound Details

Synonymous names
O-XYLENE
1,2-Dimethylbenzene
1,2-Xylene
95-47-6
Ortho-Xylene
Xylene
o-Xylol
o-Methyltoluene
2-Xylene
o-Dimethylbenzene
Benzene, 1,2-dimethyl-
3,4-Xylene
1,2-Dimethylbenzol
o-Xylenes
Xylene, o-
Dimethylbenzene
Benzene, o-dimethyl-
2-Methyltoluene
orthoxylene
NSC 60920
Benzene, dimethyl-
DTXSID3021807
CHEBI:28063
NSC-60920
o-Xylene-dimethyl-13C2
P-XYLENE-A,A,A-D3
1,2-XYLOL
BENZENE,1,2-DIMETHYL
CHEMBL45005
DTXCID501807
Z2474E14QP
MFCD00008519
68411-84-7
CCRIS 905
HSDB 134
EINECS 202-422-2
UNII-Z2474E14QP
dimethyl benzene
dimethyl-benzene
AI3-08197
Xylenes ACS
Xylene, o-isomer
1,2-dimethyl-benzene
o-Xylene, HPLC Grade
O-XYLENE [MI]
2-XYLENE [HSDB]
bmse000526
EC 202-422-2
o-Xylene, anhydrous, 97%
o-Xylene, analytical standard
o-Xylene, for HPLC, 98%
WLN: 1R B1
o-Xylene, for synthesis, 98%
DTXSID10178042
188l
o-Xylene, Spectrophotometric Grade
NSC60920
o-Xylene 10 microg/mL in Methanol
Tox21_200658
BDBM50008560
STL264206
o-Xylene 100 microg/mL in Methanol
AKOS000269058
o-Xylene, reagent grade, >=98.0%
MCULE-2208963094
CAS-95-47-6
NCGC00091662-01
NCGC00091662-02
NCGC00091662-03
NCGC00258212-01
o-Xylene, spectrophotometric grade, 98%
BS-20678
o-Xylene [UN1307] [Flammable liquid]
o-Xylene, SAJ special grade, >=98.5%
DB-257286
NS00007915
S0650
X0012
EN300-25617
o-Xylene, puriss. p.a., >=99.0% (GC)
C07212
Q2988108
F1908-0112
InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H
o-Xylene, Pharmaceutical Secondary Standard; Certified Reference Material
Xy
Microorganism:

Yes

IUPAC name1,2-xylene
SMILESCC1=CC=CC=C1C
InchiInChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
FormulaC8H10
PubChem ID7237
Molweight106.16
LogP3.1
Atoms8
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
CHEBI-ID28063
Supernatural-IDSN0055303

mVOC Specific Details

Boiling Point
DegreeReference
144.5 °C peer reviewed
Volatilization
The Henry's Law constant for 2-xylene has been measured as 5.18X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 2-xylene 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 3.2 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 4.1 days(SRC). 2-Xylene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Xylene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 6.65 mm Hg at 25 deg C(3).
Literature: (1) Sanemasa I et al; Bull Chem Soc Jpn 18: 1111-230 (1982) (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. Design Institute for Physical Property Data, American Institute of Chemical Engineers. New York, NY: Hemisphere Pub Corp (1996)
Soil Adsorption
Koc values measured for 2-xylene in various soils (% organic matter) were 24 in Wendover silty clay (16.2%), 26 in Vaudreil sand loam (10.0%), 68 in St. Thomas sand (3.1%), and 138 in Grimsby silt loam (1.0%)(1). Batch adsorption tests, using three solid sandy aquifer materials gave a Koc of 129(2). The Koc for 2-xylene in surface sediments collected from the central Tamar estuary in the UK was 25.4(3). The Koc values for 2-xylene in two river sediments (% organic matter 6.5-16.9 wt%) was 209 and 251, respectively(4). According to a classification scheme(5), these measured Koc values suggests that 2-xylene is expected to have very high to moderate mobility in soil. Using OECD Guideline 121 (estimating Koc via HPLC), the Koc of 2-xylene was estimated to be 537(6). Concentration enhancement has been observed for 2-xylene in a dune-infiltration project on the Rhine River(7); however, no 2-xylene reached groundwater under a rapid infiltration site(8). The log Koc for 2-xylene in coal sediment (% organic matter 52 wt%) was 2.40(4).
Literature: (1) Nathwani JS, Phillip CR; Chemosphere 6: 157-62 (1977) (2) Abdul AS, Gibson TL, Rai DN; S Haz Waste Haz Mat 4: 211-22 (1987) (3) Vowles PD, Mantoura RFC; Chemosphere 16: 109-16 (1987) (4) Kopinke FD et al; Environ Sci Technol 29: 941-50 (1995) (5) Swann RL et al; Res Rev 85: 17-28 (1983) (6) ECHA; Search for Chemicals. o-Xylene (CAS 95-47-6) Registered Substances Dossier. European Chemical Agency. Available from, as of June 20, 2015: http://echa.europa.eu/ (7) Piet GJ et al; Quality of groundwater. Van Dwjvenbooden W et al, eds; Studies in Environ Sci 17: 557-64 (1981) (8) Tomson MB et al; Water Res 15: 1109-16 (1981)
Vapor Pressure
PressureReference
6.65 mm Hg at 25 deg C /extrapolated/Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. New York, NY: Hemisphere Pub Corp (1996)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaMycobacterium TuberculosisNANAMellors et al. 2018
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaSerratia Sp.n/aNABruce et al. 2004
EukaryotaSaccharomyces Cerevisiaen/aNABruce et al. 2004
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaPaecilomyces Variotiinacompost, soils, food productsSunesson et al. 1995
ProkaryotaSerratia Proteamaculansn/aNAErcolini et al. 2009
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaPseudomonas Fragin/aNAErcolini et al. 2009
ProkaryotaPseudomonas Sp.NANAEtminani et al. 2022
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaMetschnikowia LopburiensisNANALjunggren et al. 2019
EukaryotaMetschnikowia PulcherrimaNANALjunggren et al. 2019
EukaryotaMetschnikowia FructicolaNANALjunggren et al. 2019
EukaryotaFusarium GraminearumBallot et al. 2023
ProkaryotaMicrobacteriumBallot et al. 2023
ProkaryotaEnterobacter CloacaeTallon et al. 2023
ProkaryotaKlebsiella OxytocaTallon et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaMycobacterium Tuberculosis7H9TD/GCxGC-MSno
ProkaryotaStaphylococcus EpidermidisBHI media, MHB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaSerratia Sp.n/an/ano
EukaryotaSaccharomyces Cerevisiaen/an/ano
EukaryotaTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
EukaryotaPaecilomyces VariotiiDG18,MEAGC/MSno
ProkaryotaSerratia Proteamaculansn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano
ProkaryotaPseudomonas Sp.nutrient agar (NA)GC–MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaMetschnikowia Lopburiensisliquid YPD mediumGC-MSno
EukaryotaMetschnikowia Pulcherrimaliquid YPD mediumGC-MSno
EukaryotaMetschnikowia Fructicolaliquid YPD mediumGC-MSno
EukaryotaFusarium Graminearumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno
ProkaryotaMicrobacteriumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno
ProkaryotaEnterobacter Cloacaetryptone soya broth (TSB) mediaTenax/GC/MSno
ProkaryotaKlebsiella Oxytocatryptone soya broth (TSB) mediaTenax/GC/MSno


(4-methoxyphenyl)-phenylmethanol

Compound Details

Synonymous names
4-Methoxybenzhydrol
(4-Methoxyphenyl)(phenyl)methanol
720-44-5
(4-methoxyphenyl)-phenylmethanol
MFCD00014398
Benzenemethanol, 4-methoxy-.alpha.-phenyl-
4-Methoxybenzhydryl alcohol
(4-Methoxy-phenyl)-phenyl-methanol
NSC5186
Benzenemethanol,4-methoxy-a-phenyl-
EINECS 211-953-9
NoName_3861
p-methoxybenzhydryl alcohol
DL-4-METHOXYBENZHYDROL
SCHEMBL477621
4-Fluoro-2-nitrophenylisocyanate
DTXSID30903232
(4-methoxyphenyl)-phenyl-methanol
NSC 5186
NSC-5186
(4-Methoxyphenyl)(phenyl)methanol #
BBL036017
STK022522
AKOS005379031
MCULE-6836919933
Benzenemethanol, 4-methoxy-alpha-phenyl-
AC-20896
SY049550
DB-055600
CS-0093480
M1278
NS00042947
D75401
AE-641/00008036
Microorganism:

Yes

IUPAC name(4-methoxyphenyl)-phenylmethanol
SMILESCOC1=CC=C(C=C1)C(C2=CC=CC=C2)O
InchiInChI=1S/C14H14O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10,14-15H,1H3
FormulaC14H14O2
PubChem ID95375
Molweight214.26
LogP2.6
Atoms16
Bonds3
H-bond Acceptor2
H-bond Donor1
Chemical Classificationaromatic compounds alcohols ethers aromatic alcohols benzenoids

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaSerratia Proteamaculansn/aNAErcolini et al. 2009
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaPseudomonas Fragin/aNAErcolini et al. 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaSerratia Proteamaculansn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano


2-pentylthiophene

Mass-Spectra

Compound Details

Synonymous names
2-PENTYLTHIOPHENE
4861-58-9
2-n-Pentylthiophene
Thiophene, 2-pentyl-
2-n-Amylthiophene
2-pentyl-thiophene
1-Methylbutylthiophene
L79LOS1ZKM
MFCD00041017
2-Amylthiophene
C9H14S
UNII-L79LOS1ZKM
EINECS 225-465-9
SCHEMBL176020
2-Pentylthiophene, AldrichCPR
DTXSID8063628
FEMA NO. 4387
CHEBI:89509
2-PENTYLTHIOPHENE [FHFI]
AKOS006230222
DS-4807
MCULE-5834588939
SB66868
SY034123
DB-030431
CS-0128837
NS00022222
P1835
EN300-88036
F15453
A827569
W-106046
Q27161703
Microorganism:

Yes

IUPAC name2-pentylthiophene
SMILESCCCCCC1=CC=CS1
InchiInChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
FormulaC9H14S
PubChem ID20995
Molweight154.27
LogP4.3
Atoms10
Bonds4
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaromatic compounds sulfur compounds heterocyclic compounds thioethers
CHEBI-ID89509
Supernatural-IDSN0251427

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaSerratia Proteamaculansn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
EukaryotaCryptococcus Nemorosusliquid YPD mediumGC-MSno
EukaryotaMetschnikowia Andauensisliquid YPD mediumGC-MSno


Compound Details

Synonymous names
toluene
methylbenzene
108-88-3
toluol
Phenylmethane
methacide
methylbenzol
Benzene, methyl-
antisal 1a
Toluen
tolu-sol
Methane, phenyl-
Tolueen
Toluolo
phenyl methane
1-Methylbenzene
monomethyl benzene
RCRA waste number U220
Tolueno
methyl-Benzene
Caswell No. 859
p-toluene
NCI-C07272
CP 25
CCRIS 2366
HSDB 131
NSC 406333
UN 1294
4-methylbenzene
Benzene, methyl
EINECS 203-625-9
UNII-3FPU23BG52
EPA Pesticide Chemical Code 080601
NSC-406333
3FPU23BG52
DTXSID7021360
CHEBI:17578
AI3-02261
TOLUENE (RING-D5)
CHEMBL9113
DTXCID501360
EC 203-625-9
Toluene, anhydrous
MFCD00008512
NCGC00090939-02
TOLUENE (IARC)
TOLUENE [IARC]
TOLUENE (MART.)
TOLUENE [MART.]
TOLUENE (USP-RS)
TOLUENE [USP-RS]
Tolueen [Dutch]
Toluen [Czech]
Toluene, analytical standard
Tolueno [Spanish]
Toluolo [Italian]
methyl benzene
para-toluene
Methyl benzol
Toluene, ACS reagent, >=99.5%
Toluene 1000 microg/mL in Methanol
CAS-108-88-3
RAMIPRIL IMPURITY G (EP IMPURITY)
RAMIPRIL IMPURITY G [EP IMPURITY]
PHME
UN1294
RCRA waste no. U220
methylbenzenes
Dracyl
phenyl-methane
toluene solvent
2-methylbenzene
toluene-
Methylbenzene; Toluene; Ramipril Imp. G (EP); Ramipril Impurity G
MePh
2-methyl benzene
4-methyl-benzene
Toluene ACS Grade
Toluene HPLC grade
Methylbenzene, 9CI
Toluene (Technical)
Toluene, for HPLC
PhCH3
Toluene, ACS reagent
Toluene, HPLC Grade
4i7k
TOLUENE [HSDB]
TOLUENE [INCI]
Toluene, 99.5%
TOLUENE [MI]
CP 25 (SOLVENT)
Toluene, Environmental Grade
Toluene, Semiconductor Grade
Toluene, LR, >=99%
C6H5CH3
TOLUENE [GREEN BOOK]
WLN: 1R
BIDD:ER0288
Toluene, anhydrous, 99.8%
Toluene, ASTM, 99.5%
Toluene, p.a., 99.5%
GTPL5481
Toluene, AR, >=99.5%
Toluene, for HPLC, 99.9%
Toluene, LR, rectified, 99%
CHEBI:38975
DTXSID00184990
DTXSID50175878
Toluene, HPLC grade, 99.8%
Toluene, Spectrophotometric Grade
Toluene 10 microg/mL in Methanol
Toluene, LR, sulfur free, 99%
Toluene, AR, rectified, 99.5%
Toluene, technical grade, 95.0%
BCP16202
Toluene, for HPLC, >=99.8%
Toluene, for HPLC, >=99.9%
Toluene, histology grade, practical
Toluene, PRA grade, >=99.8%
Toluene 100 microg/mL in Methanol
Tox21_111042
Tox21_201224
BDBM50008558
NSC406333
Toluene, purification grade, 99.8%
AKOS015840411
DB11558
MCULE-4817136027
Toluene, anhydrous, (water < 50ppm)
Toluene, puriss., >=99.5% (GC)
Toluene, SAJ first grade, >=99.0%
NCGC00090939-01
NCGC00090939-03
NCGC00258776-01
Toluene [UN1294] [Flammable liquid]
Toluene, JIS special grade, >=99.5%
Toluene, Laboratory Reagent, >=99.3%
Toluene, for HPLC, >=99.7% (GC)
Toluene, UV HPLC spectroscopic, 99.5%
Toluene, anhydrous, ZerO2(TM), 99.8%
DB-309420
NS00008096
T0260
Toluene, suitable for determination of dioxins
C01455
Q15779
Toluene, suitable for scintillation, >=99.7%
Toluene liquid density, NIST(R) SRM(R) 211d
A801937
SR-01000944565
Toluene, ACS spectrophotometric grade, >=99.5%
SR-01000944565-1
Toluene, p.a., ACS reagent, reag. ISO, 99.5%
InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H
D5191 Vapor Pressure - 7.1kPa (1.03 psi), 10 x 10 mL
Toluene, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.5%
Toluene, absolute, over molecular sieve (H2O <=0.005%), >=99.7% (GC)
Toluene, Pharmaceutical Secondary Standard; Certified Reference Material
Residual Solvent - Toluene, Pharmaceutical Secondary Standard; Certified Reference Material
Toluene, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.7% (GC)
25013-04-1
Microorganism:

Yes

IUPAC nametoluene
SMILESCC1=CC=CC=C1
InchiInChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
FormulaC7H8
PubChem ID1140
Molweight92.14
LogP2.7
Atoms7
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkylbenzenes aromatic compounds benzenoids
CHEBI-ID17578
Supernatural-IDSN0462728

mVOC Specific Details

Boiling Point
DegreeReference
110.6 °C peer reviewed
Volatilization
The Henry's Law constant for toluene is 6.64X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that toluene is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2.9 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 3.8 days(SRC). Toluene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Toluene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 28.4 mm Hg(3). The air-water interface equilibrium partitioning coefficient for toluene, at a concentration of 0.47 mg/L, has been reported to be 0.223, 0.226, 0.273, and 0.336 at 26.9, 31.9, 36.9, and 41.9 deg C, respectively(4). A first-order volatilization rate calculated for toluene from water using an inverse reactive simulation was reported as 6.62X10-6/sec(5). The volatilization half-life of toluene from a water column of one meter depth was estimated to be 5.18 hours(6). Toluene was reported to have a disappearance half-life of <2 days due to volatilization in two different soil types, a Captina silt loam and a McLaurin sandy loam(7).
Literature: (1) Mackay D et al; Environ Sci Technol 13: 333-6 (1979) (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) (4) Cheng W-H et al; Atmos Environ 37: 4807-4815 (2003) (5) Keefe SH et al; Environ Sci Technol 38: 2209-2216 (2004) (6) Mackay D, Leinonen PJ; Environ Sci Technol 9: 1178-80 (1975) (7) Anderson TA et al; J Environ Qual 20:420-4 (1991)
Soil Adsorption
The Koc of toluene was reported as 178 in a sandy soil(1) and as 37 (Wendover silty loam), 160 (Grimsby silt loam), 160 (Vaudreil sandy loam) and 46 (sandy soil)(2). The Koc of toluene in lake sediment was measured as 166(3). According to a classification scheme(4), these measured Koc values suggest that toluene is expected to have high to moderate mobility in soil.
Literature: (1) Wilson JT et al; J Environ Qual 10: 501-6 (1981) (2) Nathwani JS, Phillips CR; Chemosphere 6: 157-62 (1977) (3) Kan AT et al; Environ Sci Technol 32: 892-902 (1998) (4) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #In association with clay minerals, toluene's adsorption is inversely proportional to the pH of the soil. Approximately 40-70% of toluene applied to the surface of sandy soils is volatilized.
Literature: IARC. Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans. Geneva: World Health Organization, International Agency for Research on Cancer, 1972-PRESENT. (Multivolume work). Available at: http://monographs.iarc.fr/ENG/Classification/index.php, p. V47: 90 (1989)
Vapor Pressure
PressureReference
28.4 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
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANAHewett et al. 2020
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaPseudomonas AeruginosaNANANA
EukaryotaAspergillus FlavusITEM collection of CNR-ISPA (Research National Council of Italy - Institute of Sciences of Food Production) in Bari, ItalyJosselin et al. 2021
ProkaryotaPseudomonas Pseudoalcaligenespromotes the growth of Zea mays L. and confer the resistance to drought stress in this maizeApplied Microbiology and Biotechnology lab, Department of Biosciences, Comsats University IslamabadYasmin et al. 2021
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
EukaryotaAntrodia CinnamomeananaLu et al. 2014
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
ProkaryotaSerratia Proteamaculansn/aNAErcolini et al. 2009
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaPseudomonas Fragin/aNAErcolini et al. 2009
EukaryotaTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Borchiin/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Brumalen/aFortywoodland of the Basilicata regionMauriello et al. 2004
ProkaryotaBurkholderia Tropican/aNATenorio-Salgado et al. 2013
ProkaryotaBurkholderia Sp.bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
ProkaryotaPaenibacillus Sp.bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
ProkaryotaAchromobacter Sp.NANAAlmeida et al. 2022
ProkaryotaSerratia Sp.NANAAlmeida et al. 2022
EukaryotaAureobasidium PullulansNANAMozūraitis et al. 2022
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaPichia KluyveriNANAMozūraitis et al. 2022
EukaryotaPichia MembranifaciensNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
EukaryotaKluyveromyces MarxianusJi et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBSPME/GC-MSno
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaPseudomonas Aeruginosatrypticase soy agarTD/GC-MSno
EukaryotaAspergillus FlavusSNA mediaSPME/GC-MSno
ProkaryotaPseudomonas PseudoalcaligenesLB mediaSPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaAntrodia CinnamomeaPDAGC/MSyes
EukaryotaTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
ProkaryotaSerratia Proteamaculansn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano
EukaryotaTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
ProkaryotaBurkholderia TropicaPotato dextrose agarHeadspace trapping/ GC-MSno
ProkaryotaBurkholderia Sp.TSBAGC-Q-TOFno
ProkaryotaPaenibacillus Sp.TSBAGC-Q-TOFno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaAchromobacter Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
ProkaryotaSerratia Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
EukaryotaAureobasidium PullulansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KluyveriYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia MembranifaciensYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia AnomalaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMetschnikowia PulcherrimaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaKluyveromyces MarxianusSauce Meat during StorageSPME–GC–MSno


1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane

Mass-Spectra

Compound Details

Synonymous names
Limonene oxide
1195-92-2
Limonene epoxide
Limonene 1,2-epoxide
Limonene monoxide
1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane
Limonene 1,2-oxide
1,2-Epoxylimonene
1,2-Epoxy-p-menth-8-ene
7-Oxabicyclo[4.1.0]heptane, 1-methyl-4-(1-methylethenyl)-
p-Menth-8-ene, 1,2-epoxy-
4-Isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane
1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane
CHEBI:16431
NSC12045
1-Methyl-4-(1-methylvinyl)-7-oxabicyclo(4.1.0)heptane
7-Oxabicyclo(4.1.0)heptane, 1-methyl-4-(1-methylethenyl)-
CCRIS 3763
EINECS 214-805-1
NSC 12045
AI3-24998
Limonene 1, 2-oxide
1-Methyl-4-(1-methylethenyl)-7-oxabicyclo(4.1.0)heptane
a limonene-1,2-epoxide
a 1,2-epoxymenth-8-ene
p-Menth-8-ene,2-epoxy-
SCHEMBL93297
3-isopropenyl-6-methyl-7-oxabicyclo[4.1.0]heptane
CHEMBL2268547
DTXSID50862594
13837-75-7
7-Oxabicyclo[4.1.0]heptane, 1-methyl-4-(1-methylethenyl)-, [1S-(1.alpha.,4.alpha.,6.alpha.)]-
BBL027497
MFCD00005127
MFCD00074770
NSC-12045
STK801933
AKOS006228851
MCULE-4064327350
SB44781
SY257451
VS-08553
DB-061578
CS-0442167
NS00041597
E83861
EN300-322402
(+)-LIMONENE OXIDE 97% MIXTURE OF CIS&
J-504945
Q27101901
Z1198147214
1-Methyl-4-(prop-1-en-2-yl)-7-oxa-bicyclo[4.1.0]Heptane
{7-Oxabicyclo[4.1.0]heptane,} 1-methyl-4-(1-methylethenyl)-
1-Methyl-4-(1-methylethenyl)-7-oxabicyclo[4.1.0]heptane, 9CI
4-isopropenyl-1-methyl-7-oxa-bicyclo[4.1.0]heptane, AldrichCPR
1-METHYL-4-(PROP-1-EN-2-YL)-7-OXABICYCLO[4.1.0]HEPTANE(TBC AS STABILIZER)
Microorganism:

Yes

IUPAC name1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane
SMILESCC(=C)C1CCC2(C(C1)O2)C
InchiInChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3
FormulaC10H16O
PubChem ID91496
Molweight152.23
LogP2.5
Atoms11
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationethers heterocyclic compounds epoxides oxides terpenes
CHEBI-ID35672
Supernatural-IDSN0041737

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCarnobacterium Divergensn/an/ano


(E)-octadec-9-ene

Compound Details

Synonymous names
9-Octadecene
(E)-octadec-9-ene
5557-31-3
9-Octadecene, (E)-
(9E)-9-Octadecene
trans-9-Octadecene
(E)-9-Octadecene
octadec-9-ene
trans-octadec-9-ene
7206-25-9
9-Octadecene, (9E)-
3K7K2NDB3U
(9E)-octadec-9-ene
UNII-3K7K2NDB3U
CHEBI:37605
CHEBI:37607
DTXSID10880855
LMFA11000563
NS00096306
Q27117203
Q27117204
Microorganism:

Yes

IUPAC name(E)-octadec-9-ene
SMILESCCCCCCCCC=CCCCCCCCC
InchiInChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17+
FormulaC18H36
PubChem ID5364599
Molweight252.5
LogP9
Atoms18
Bonds14
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkenes unsaturated hydrocarbons
CHEBI-ID37607
Supernatural-IDSN0134253-01

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCarnobacterium Divergensn/an/ano


(E)-octadec-5-ene

Compound Details

Synonymous names
5-Octadecene
(E)-5-Octadecene
5-Octadecene, (E)-
(5E)-5-Octadecene
7206-21-5
18899-24-6
(E)-5-Octadec-5-ene
trans-5-Octadecene
DTXSID70880871
YIYQJOMDMPTKEL-PKNBQFBNSA-N
HY-24574
CS-0373964
NS00095943
Microorganism:

Yes

IUPAC name(E)-octadec-5-ene
SMILESCCCCCCCCCCCCC=CCCCC
InchiInChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h9,11H,3-8,10,12-18H2,1-2H3/b11-9+
FormulaC18H36
PubChem ID5364598
Molweight252.5
LogP9
Atoms18
Bonds14
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkenes unsaturated hydrocarbons
Supernatural-IDSN0451704-01

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCarnobacterium Divergensn/an/ano


(E)-tridec-3-ene

Compound Details

Synonymous names
trans-3-tridecene
3-Tridecene, (E)-
3-Tridecene, (3E)-
(E)-3-Tridecene
gamma-trans-Tridecene
UNII-AVN1Q2380W
AVN1Q2380W
(3E)-3-Tridecene
3-Tridecene, (E)
41446-57-5
.GAMMA.-TRANS-TRIDECENE
OMBXNSHDJUALCV-FNORWQNLSA-N
Q27274140
Microorganism:

Yes

IUPAC name(E)-tridec-3-ene
SMILESCCCCCCCCCC=CCC
InchiInChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h5,7H,3-4,6,8-13H2,1-2H3/b7-5+
FormulaC13H26
PubChem ID5362750
Molweight182.35
LogP6.3
Atoms13
Bonds9
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkenes unsaturated hydrocarbons

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCarnobacterium Divergensn/an/ano


(E)-dodec-2-ene

Compound Details

Synonymous names
2-Dodecene
trans-2-dodecene
(E)-2-Dodecene
(2E)-2-Dodecene
2-Dodecene, (E)-
7206-13-5
Alkenes, C10-16
1652-96-6
dodec-2-ene
68991-52-6
(E)-dodec-2-ene
n-dodec-2-en
2-Dodecene, trans-
2-Dodecene, (2E)-
CHEBI:88609
DTXSID10874037
CHEBI:167555
NS00120037
Q27160498
Microorganism:

Yes

IUPAC name(E)-dodec-2-ene
SMILESCCCCCCCCCC=CC
InchiInChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3,5H,4,6-12H2,1-2H3/b5-3+
FormulaC12H24
PubChem ID5352911
Molweight168.32
LogP6.5
Atoms12
Bonds8
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkenes unsaturated hydrocarbons
CHEBI-ID88609
Supernatural-IDSN0002758-01

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCarnobacterium Divergensn/an/ano


2-methyldodec-2-ene

Compound Details

Synonymous names
2-Methyl-2-dodecene
2-methyl-dodec-2-ene
55103-82-7
2-Dodecene, 2-methyl-
2-Methyl-2-dodecene #
DTXSID00338577
NBFZWOUNUXKZOR-UHFFFAOYSA-N
DB-261287
Microorganism:

Yes

IUPAC name2-methyldodec-2-ene
SMILESCCCCCCCCCC=C(C)C
InchiInChI=1S/C13H26/c1-4-5-6-7-8-9-10-11-12-13(2)3/h12H,4-11H2,1-3H3
FormulaC13H26
PubChem ID549974
Molweight182.35
LogP7.1
Atoms13
Bonds8
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkenes unsaturated hydrocarbons

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaPseudomonas Fragin/aNAErcolini et al. 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano


8-methylundec-1-ene

Compound Details

Synonymous names
8-Methyl-1-undecene
1-Undecene, 8-methyl-
8-methylundec-1-ene
74630-40-3
8-Methyl-1-undecene #
DTXSID80334996
CHEBI:132846
KUIGECHVOHJTNQ-UHFFFAOYSA-N
Microorganism:

Yes

IUPAC name8-methylundec-1-ene
SMILESCCCC(C)CCCCCC=C
InchiInChI=1S/C12H24/c1-4-6-7-8-9-11-12(3)10-5-2/h4,12H,1,5-11H2,2-3H3
FormulaC12H24
PubChem ID522552
Molweight168.32
LogP5.9
Atoms12
Bonds8
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkenes unsaturated hydrocarbons
CHEBI-ID132846
Supernatural-IDSN0195613

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCarnobacterium Divergensn/an/ano


4-methylundec-1-ene

Compound Details

Synonymous names
4-Methyl-1-undecene
1-Undecene, 4-methyl-
74630-39-0
4-methylundec-1-ene
4-Methyl-1-hendecene
4-Methyl-1-undecene #
1-UNDECENE,4-METHYL
XOPDEIDKEIFVSU-UHFFFAOYSA-N
DTXSID501015960
AKOS006325836
Microorganism:

Yes

IUPAC name4-methylundec-1-ene
SMILESCCCCCCCC(C)CC=C
InchiInChI=1S/C12H24/c1-4-6-7-8-9-11-12(3)10-5-2/h5,12H,2,4,6-11H2,1,3H3
FormulaC12H24
PubChem ID522551
Molweight168.32
LogP5.9
Atoms12
Bonds8
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkenes unsaturated hydrocarbons

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaSerratia Proteamaculansn/aNAErcolini et al. 2009
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaPseudomonas Fragin/aNAErcolini et al. 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaSerratia Proteamaculansn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano


2-methyldec-2-ene

Compound Details

Synonymous names
2-Methyl-2-decene
2-Decene, 2-methyl-
23381-92-2
2-Methyl-2-decene #
DTXSID80334234
Microorganism:

Yes

IUPAC name2-methyldec-2-ene
SMILESCCCCCCCC=C(C)C
InchiInChI=1S/C11H22/c1-4-5-6-7-8-9-10-11(2)3/h10H,4-9H2,1-3H3
FormulaC11H22
PubChem ID520049
Molweight154.29
LogP6
Atoms11
Bonds6
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkenes unsaturated hydrocarbons

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaPseudomonas Fragin/aNAErcolini et al. 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano


5-butylnon-4-ene

Mass-Spectra

Compound Details

Synonymous names
4-Nonene, 5-butyl-
5-Butyl-4-nonene
7367-38-6
5-n-Butyl-4-nonene
NSC174946
5-butyl-non-4-ene
5-Butyl-4-nonene #
DTXSID70306288
UKAAUKLRJKBIDI-UHFFFAOYSA-N
NSC-174946
Microorganism:

Yes

IUPAC name5-butylnon-4-ene
SMILESCCCCC(=CCCC)CCCC
InchiInChI=1S/C13H26/c1-4-7-10-13(11-8-5-2)12-9-6-3/h10H,4-9,11-12H2,1-3H3
FormulaC13H26
PubChem ID300477
Molweight182.35
LogP6.3
Atoms13
Bonds8
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkenes unsaturated hydrocarbons

mVOC Specific Details


Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaSerratia Proteamaculansn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano
EukaryotaFusarium Graminearumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno
ProkaryotaMicrobacteriumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno


Undec-5-ene

Compound Details

Synonymous names
5-Undecene
undec-5-ene
4941-53-1
5-aUndecene
DTXSID90860877
Microorganism:

Yes

IUPAC nameundec-5-ene
SMILESCCCCCC=CCCCC
InchiInChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h9,11H,3-8,10H2,1-2H3
FormulaC11H22
PubChem ID136588
Molweight154.29
LogP5.2
Atoms11
Bonds7
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkenes unsaturated hydrocarbons
Supernatural-IDSN0244602

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCarnobacterium Divergensn/an/ano
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


Tetradec-1-ene

Mass-Spectra

Compound Details

Synonymous names
1-TETRADECENE
Tetradec-1-ene
1120-36-1
Tetradecene
n-Tetradec-1-ene
1-Tetradecylene
alpha-Tetradecene
1-butadecene
Neodene 14
CCRIS 3785
HSDB 1087
AI3-10509
EINECS 214-306-9
NSC 66434
.alpha.-Tetradecene
UNII-FW23481S7S
DTXSID4027367
CHEBI:77505
FW23481S7S
NSC-66434
DTXCID907367
Alkenes, C10-16 .alpha.-
EC 214-306-9
MFCD00008981
1-Tetradecene [Standard Material for GC]
68855-58-3
dodecylethylene
a-Tetradecene
aplha-Tetradecene
Tetradecene-1
NSC66434
TETRADECENE [INCI]
Alkenes, C14-18 alpha-
Alkenes, C14-20 alpha-
1-TETRADECENE [HSDB]
CHEMBL1892257
1-Tetradecene, analytical standard
BAA12036
EINECS 272-493-2
EINECS 272-494-8
Tox21_303051
LMFA11000329
1-Tetradecene, >=97.0% (GC)
1-Tetradecene, technical grade, 92%
AKOS015904124
MCULE-5148675782
NCGC00164372-01
NCGC00257042-01
LS-14356
CAS-1120-36-1
CS-0314332
NS00005576
T0087
J-002695
Q27147080
25608-58-6
Microorganism:

Yes

IUPAC nametetradec-1-ene
SMILESCCCCCCCCCCCCC=C
InchiInChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3H,1,4-14H2,2H3
FormulaC14H28
PubChem ID14260
Molweight196.37
LogP7.9
Atoms14
Bonds11
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkenes unsaturated hydrocarbons
CHEBI-ID77505
Supernatural-IDSN0123946

mVOC Specific Details

Boiling Point
DegreeReference
232 °C peer reviewed
Volatilization
Based on an estimated Henry's Law constant of 8.48 atm-cu m/mole at 25 deg C(1,SRC), 1-tetradecene is expected to rapidly volatilize from water and moist soil to the atmosphere. The estimated half-life for volatilization from a model river 1 m deep flowing at 1 m/sec with a wind speed of 3 m/sec is 4.1 hrs(2,SRC). Its expected strong adsorption to soil and sediment may attenuate the rate of this process(SRC). The estimated half-life for volatilization from a model pond, which takes into account adsorptive processes, is 7.3 months(3,SRC). The vapor pressure of 1-tetradecene, 1.5X10-2 mm Hg at 25 deg C(4) indicates that volatilization from dry soil will not be an important fate process(SRC).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods NY: McGraw-Hill Chapt 15 (1982) (3) USEPA; EXAMS II (1987) (4) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals NY, NY: Hemisphere Pub Corp (1989)
Soil Adsorption
Estimated soil adsorption coefficients ranging from 19,700 to 32,300 can be calculated for 1-tetradecene using appropriate regression equations(1) and its estimated water solubility, 4.0X10-4 mg/L at 25 deg C(1,SRC) obtained from a vapor pressure of 1.5X10-2 mm Hg at 25 deg C(2) and estimated Henry's Law constant of 8.48 atm-cu m/mole at 25 deg C(3,SRC), and its estimated octanol/water partition coefficient, 7.3(1,SRC), obtained from its estimated water solubility. These soil adsorption coefficients indicate that 1-tetradecene will be essentially immobile in soil(4).
Literature: (1) Lyman WJ et al; Handbook of Chemical Property Estimation Methods NY: McGraw-Hill Chapt 2, 5 & 15 (1982) (2) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals NY, NY: Hemisphere Pub Corp (1989) (3) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (4) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.5X10-2 mm Hg at 25 deg CDaubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals NY, NY: Hemisphere Pub Corp (1989)
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaErwinia Amylovoraenhances Arabidopsis thaliana shoot and root growthbacterial collection of the LabParmagnani et al. 2023
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaPseudomonas Putidanablack pepper rootSheoran et al. 2015
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaErwinia AmylovoraSBSE/GC-MSno
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas PutidaLuria Bertani AgarSolvent extraction with dichloro methane, GC/MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno


Hexadec-1-ene

Mass-Spectra

Compound Details

Synonymous names
1-Hexadecene
629-73-2
Hexadec-1-ene
Cetene
1-Cetene
Hexadecylene-1
Cetylene
Hexadecene
1-n-Hexadecene
alpha-Hexadecene
N-HEXADEC-1-ENE
alpha-Hexadecylene
Gulftene 16
Dialene 16
Hexadecene, 1-
.alpha.-Hexadecene
NSC 60602
HSDB 5730
EINECS 211-105-8
UNII-97T015M2UX
DTXSID1027269
CHEBI:77507
AI3-06556
97T015M2UX
NSC-60602
DTXCID507269
EC 211-105-8
MFCD00008991
Alkenes, C14-18 .alpha.-
1-Hexadecene, analytical standard
68855-59-4
1-(4-bromo-1-phenylbutyl)-4-fluorobenzene
26952-14-7
Hexadecene-1
UNII-38H8547VP0
?1-Hexadecene
Neodene 16
EINECS 248-131-4
EC 248-131-4
1-Hexadecene, >=98.5%
CHEMBL3182381
N-HEXADEC-1-ENE [HSDB]
NSC60602
Tox21_202748
1-Hexadecene, technical grade, 92%
AKOS015902424
38H8547VP0
MCULE-4969847612
NCGC00260296-01
CAS-629-73-2
LS-14545
1-Hexadecene 10 microg/mL in Cyclohexane
1-Hexadecene, puriss., >=99.0% (GC)
CS-0158002
H0323
H0610
NS00006637
E81957
Q27147084
Microorganism:

Yes

IUPAC namehexadec-1-ene
SMILESCCCCCCCCCCCCCCC=C
InchiInChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3
FormulaC16H32
PubChem ID12395
Molweight224.42
LogP8.9
Atoms16
Bonds13
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkenes unsaturated hydrocarbons
CHEBI-ID77507
Supernatural-IDSN0112455

mVOC Specific Details

Boiling Point
DegreeReference
284.4 DEG C @ 760 MM HGWeast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. C-332
Solubility
INSOLUBLE IN WATER; SOLUBLE IN ALCOHOL, ETHER, PETROLEUM ETHER
Literature: Weast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. C-332
Literature: #SOLUBLE IN PETROLEUM AND COAL-TAR SOLVENTS
Literature: Hawley, G.G. The Condensed Chemical Dictionary. 9th ed. New York: Van Nostrand Reinhold Co., 1977., p. 437
Massbank-Links

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaSerratia Proteamaculansn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano
ProkaryotaBacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno