Results for:
chemical Classification: alkylbenzenes

Pentan-3-ylbenzene

Mass-Spectra

Compound Details

Synonymous names
PBWHJRFXUPLZDS-UHFFFAOYSA-N
3-PHENYLPENTANE
ACMC-1BSBU
pentan-3-ylbenzene
(1-Ethylpropyl)benzene
AC1L240R
E0305
CTK4B1435
NSC98354
OR130486
OR021461
ZINC1638530
KB-00309
NSC-98354
NSC 98354
ANW-17359
FCH1116215
(1-ethyl-propyl)-benzene
DTXSID70152520
CJ-26385
Benzene,(1-ethylpropyl)-
MFCD00048663
C-53594
ZINC01638530
TC-106104
AKOS017343211
FT-0692256
Benzene, (1-ethylpropyl)-
I14-102528
Ambap1196-58-3
MCULE-3122083416
1196-58-3
Benzene, (1-ethylpropyl)- (8CI)(9CI)
Microorganism:

Yes

IUPAC namepentan-3-ylbenzene
SMILESCCC(CC)C1=CC=CC=C1
InchiInChI=1S/C11H16/c1-3-10(4-2)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
FormulaC11H16
PubChem ID14527
Molweight148.249
LogP4.11
Atoms27
Bonds27
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkylbenzenes benzenoids

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber MelanosporumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber MelanosporumYes


3-tert-butyl-2-methylphenol

Compound Details

Synonymous names
MIHQWNKDHBLQEZ-UHFFFAOYSA-N
t-butylcresol
CTK4G3773
MB23341
SCHEMBL224736
3-TERT-BUTYL-2-METHYLPHENOL
Phenol,(1,1-dimethylethyl)methyl-
29759-28-2
Microorganism:

No

IUPAC name3-tert-butyl-2-methylphenol
SMILESCC1=C(C=CC=C1O)C(C)(C)C
InchiInChI=1S/C11H16O/c1-8-9(11(2,3)4)6-5-7-10(8)12/h5-7,12H,1-4H3
FormulaC11H16O
PubChem ID13751987
Molweight164.248
LogP3.73
Atoms28
Bonds28
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols alkylbenzenes benzenoids

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPenicillium Roqueforti (IBT 16404)n/aobtained fronm department of Biotechnology , Denmark Technical Universität at CopenhagenJelen, 2003
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPenicillium Roqueforti (IBT 16404) wheat kernel mediumincubated at 20°C for 14 days, isolation by SPME with different fibres


1-ethyl-2-methylbenzene

Mass-Spectra

Compound Details

Synonymous names
Ethyltoluene
o-Methylethylbenzene
o-Ethylmethylbenzene
HYFLWBNQFMXCPA-UHFFFAOYSA-N
ortho-Ethyltoluene
2-Methylethylbenzene
2-ethylmethylbenzene
Ethyl toluene
O-ETHYLTOLUENE
o-Ethyl methylbenzene
2-Ethyltoluene
AC1L1YEC
o-Ethyl methyl benzene
1,2-methylethylbenzene
ACMC-1AZ6D
KSC202O8L
2-ethyl-1-methylbenzene
2-Methyl-1-ethylbenzene
1-Methyl-2-ethylbenzene
1-Ethyl-2-methylbenzene
DBX00873SV
CTK1A2785
E0184
Z4941
ACT08587
RL04305
CHEMBL364233
VZ36658
Toluene, ar-ethyl-
BIDD:ER0573
C14572
Toluene, o-ethyl-
UNII-DBX00873SV
OR012325
1-ethyl-2-methyl-benzene
DS-2369
DTXSID2050403
NSC405731
AN-9508
SBB061450
AC-6953
OR131941
M-3915
Toluene, 2-ethyl-
ZINC1598717
2-Ethyltoluene, 99%
CHEBI:34276
CJ-25677
ST2408766
SC-85189
AJ-27913
AK-49977
AN-17782
ANW-75613
AX8074745
KB-12102
DSSTox_GSID_50403
FCH1115636
CC-10546
DSSTox_CID_29477
ZINC01598717
2-Ethyltoluene, certified reference material, TraceCERT(R)
BDBM50167949
MFCD00009257
WLN: 2R B1
C-24754
TC-020732
ST51047463
RTC-020732
AI3-28773
AM20040851
DB-024735
NSC-405731
NSC 405731
LS-154071
AKOS015842902
J-504600
I01-7268
FT-0603747
4CH-015163
BRN 1851237
Tox21_303797
Benzene, 1-ethyl-2-methyl-
611-14-3
NCGC00356979-01
MCULE-7161910991
EINECS 210-255-1
EINECS 247-093-6
CAS-611-14-3
25154-47-6
MolPort-003-925-441
15402-EP2316837A1
15402-EP2314589A1
15402-EP2311839A1
15402-EP2305683A1
4-05-00-00999 (Beilstein Handbook Reference)
InChI=1/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H
Microorganism:

Yes

IUPAC name1-ethyl-2-methylbenzene
SMILESCCC1=CC=CC=C1C
InchiInChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
FormulaC9H12
PubChem ID11903
Molweight120.195
LogP3.44
Atoms21
Bonds21
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkylbenzenes benzenoids

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
FungiAspergillus Candiduscompost Fischer et al. 2059
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
FungiAspergillus Candidusyest extract sucroseTenax/GC-MSno
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS


1-ethyl-3-methylbenzene

Mass-Spectra

Compound Details

Synonymous names
m-Methylethylbenzene
m-Ethylmethylbenzene
ZLCSFXXPPANWQY-UHFFFAOYSA-N
meta-Ethyltoluene
3-ethylmethylbenzene
3-Methylethylbenzene
M-ETHYLTOLUENE
3-Ethyltoluene
AC1L1YUI
1,3-methylethylbenzene
3-ethyl toluene
KSC489I0L
1-Ethyl-3-methylbenzene
CHEMBL31274
ACMC-209myv
1-Methyl-3-ethylbenzene
3-ethyl-1-methylbenzene
737PTD7O7E
CTK3I9405
E0185
Z1676
ACT07964
NSC74176
NE30723
BIDD:ER0585
Toluene, m-ethyl-
UNII-737PTD7O7E
C14522
SBB061444
OR132612
OR012324
DTXSID6050386
1-Ethyl-3-methyl-benzene
AK135890
CHEBI:77512
DSSTox_CID_7876
ZINC1699560
3-Ethyltoluene, 99%
QC-10764
NSC 74176
TL8004014
NSC-74176
AJ-30402
ANW-34037
TRA0051426
LS-30343
KB-31629
AB0043746
DSSTox_GSID_50386
SC-90803
CJ-28618
CJ-06643
ZINC01699560
DSSTox_RID_83511
BDBM50167946
MFCD00009259
ST24037993
RTR-021327
ST51047457
1-Ethyl-3-methylbenzene(3-ethyltoluene)
TR-021327
DB-054039
AKOS009158576
FT-0615669
I01-10410
Benzene, 1-ethyl-3-methyl-
Tox21_202857
Benzene, 3-ethyl-1-methyl-
620-14-4
NCGC00260403-01
MCULE-5855615432
Toluene, m-ethyl- (8CI)
EINECS 210-626-8
CAS-620-14-4
MolPort-003-925-442
15403-EP2305683A1
15403-EP2311839A1
15403-EP2314589A1
15403-EP2316837A1
Benzene, 1-ethyl-3-methyl- (9CI)
InChI=1/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H
Microorganism:

Yes

IUPAC name1-ethyl-3-methylbenzene
SMILESCCC1=CC=CC(=C1)C
InchiInChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
FormulaC9H12
PubChem ID12100
Molweight120.195
LogP3.44
Atoms21
Bonds21
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkylbenzenes benzenoids

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
BacteriaStreptococcus Mutans DSM 20523 as a biomarker for a breath test for detection of cariesHertel et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
BacteriaStreptococcus Mutans DSM 20523Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS


1-methyl-2-propan-2-ylbenzene

Mass-Spectra

Compound Details

Synonymous names
Methylisopropylbenzene
2-Methylisopropylbenzene
o-Isopropyltoluene
WWRCMNKATXZARA-UHFFFAOYSA-N
isopropyl toluene
2-Isopropyltoluene
ortho-cymene
O-CYMENE
o-Cymol
AC1L1VRN
Methyl(1-methylethyl)benzene
CYMENE, ORTHO
1-Methyl-2-isopropylbenzene
1-Isopropyl-2-methylbenzene
1-Methyl-2-isopropylbenzol
1-isopropyl-2-methyl-benzene
NSC73976
ACMC-209l1s
1-methyl,2-n-isopropylbenzene
UNII-830CI19HHD component WWRCMNKATXZARA-UHFFFAOYSA-N
HSDB 3427
OR017301
OR092273
OR248113
UN 2046
DTXSID1052165
o-Cymene, 99%
ZINC1699439
CHEBI:89263
CJ-28585
2T13HF3266
SC-68041
AN-17660
ANW-31550
NSC-73976
NSC 73976
FCH1117726
LS-30887
CC-11103
MFCD00008888
Benzene, methyl(1-methylethyl)-
C-34788
TR-018701
RTR-018701
UNII-2T13HF3266
LS-165866
AKOS015840505
1-methyl-2-propan-2-ylbenzene
BRN 1850838
1-Methyl-2-(1-methylethyl)benzene
1-(1-methylethyl)-2-methylbenzene
527-84-4
1-Methyl-2-(1-methylethyl)-benzene
EINECS 208-426-0
EINECS 246-674-1
1-methyl-2-(propan-2-yl)benzene
MolPort-003-928-675
o-Cymene [UN2046] [Flammable liquid]
Benzene, 1-methyl-2-(1-methylethyl)-
o-Cymene [UN2046] [Flammable liquid]
4-05-00-01057 (Beilstein Handbook Reference)
Microorganism:

Yes

IUPAC name1-methyl-2-propan-2-ylbenzene
SMILESCC1=CC=CC=C1C(C)C
InchiInChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3
FormulaC10H14
PubChem ID10703
Molweight134.222
LogP3.73
Atoms24
Bonds24
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationBenzenoids alkylbenzenes terpenes

mVOC Specific Details

Boiling Point
DegreeReference
178 deg CHaynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 94th Edition. CRC Press LLC, Boca Raton: FL 2013-2014, p. 3-334
Volatilization
The Henry's Law constant for o-cymene is estimated as 0.011 atm-cu m/mole(SRC) derived from its vapor pressure, 1.5 mm Hg(1), and water solubility, 23.29 mg/L(2). This Henry's Law constant indicates that o-cymene is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 3.5 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)(3) is estimated as 4.6 days(SRC). o-Cymene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). o-Cymene is expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Okouchi S et al; Environ Int 18: 249-61 (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
Using a structure estimation method based on molecular connectivity indices(1), the Koc of o-cymene can be estimated to be 1140(SRC). According to a classification scheme(2), this estimated Koc value suggests that o-cymene is expected to have low mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011. Available from, as of Nov 5, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.5 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
FungiAspergillus Fumigatus Strain FGSC A1163Heddergott et al. 2014
FungiFusarium Culmorum PVnasandy dune soil, NetherlandsSchmidt et al., 2016
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaSerratia Proteamaculans 42Mn/an/a
FungiAspergillus Fumigatus Strain FGSC A1163Brian`s broth, AMM, RPMI 1645SPME / GC-MS
FungiFusarium Culmorum PVwater agar supplied with artificial root exudatesGC/MS-Q-TOFNo
FungiGanoderma LucidumnaGC/MSNo


1-methyl-3-propan-2-ylbenzene

Mass-Spectra

Compound Details

Synonymous names
m-Methylisopropylbenzene
meta-isopropyltoluene
3-Methylisopropylbenzene
XCYJPXQACVEIOS-UHFFFAOYSA-N
m-Isopropyltoluene
3-Isopropyltoluene
meta-cymene
beta-Cymene
M-CYMENE
m-Cymol
AC1L1VZZ
ACMC-1BMPS
m-Cymene, analytical standard
1-Isopropyl-3-methylbenzene
3-Methyl-1-isopropylbenzene
1-Methyl-3-isopropylbenzene
5135AE
.beta.-Cymene
ARONIS24108
C0798
CTK8B1847
NSC73975
1-Methyl-3-isopropyl benzene
UNII-830CI19HHD component XCYJPXQACVEIOS-UHFFFAOYSA-N
10ZH8R921S
HSDB 3428
SBB061535
OR009095
DTXSID2060206
OR111539
m-Cymene, 99%
UNII-10ZH8R921S
3-methyl-1-(methylethyl)benzene
Z-0808
ZINC1699438
FCH1115287
NSC 73975
NSC-73975
LS-30888
CJ-28584
CC-30175
ANW-31802
ZX-AS004458
ZINC01699438
C-34791
MFCD00008891
TR-018955
ST51047540
1-methyl-3-propan-2-ylbenzene
AKOS005110997
BRN 1851357
FT-0682671
I01-13192
1-Methyl-3-(1-methylethyl)benzene
535-77-3
1-methyl-3-(1-methylethyl) benzene
MCULE-5480201967
1-Methyl-3-(1-methylethyl)-benzene
EINECS 208-617-9
1-methyl-3-(propan-2-yl)benzene
MolPort-003-928-676
m-cymene [UN2046] [Flammable liquid]
Benzene, 1-methyl-3-(1-methylethyl)-
m-cymene [UN2046] [Flammable liquid]
4-05-00-01058 (Beilstein Handbook Reference)
Microorganism:

Yes

IUPAC name1-methyl-3-propan-2-ylbenzene
SMILESCC1=CC(=CC=C1)C(C)C
InchiInChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3
FormulaC10H14
PubChem ID10812
Molweight134.222
LogP3.73
Atoms24
Bonds24
H-bond Acceptor0
H-bond Donor0
Chemical Classificationbenzenoids alkylbenzenes benzenoides alkylbenzenoids

mVOC Specific Details

Boiling Point
DegreeReference
175 deg CHaynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 94th Edition. CRC Press LLC, Boca Raton: FL 2013-2014, p. 3-334
Volatilization
The Henry's Law constant for m-cymene is estimated as 7.15X10-3 atm-cu m/mole(SRC) derived from its vapor pressure, 1.72 mm Hg(1), and water solubility, 42.5 mg/L(2). This Henry's Law constant indicates that m-cymene is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 3.5 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)(3) is estimated as 4.6 days(SRC). m-Cymene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of m-cymene from dry soil surfaces may exist based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1989) (2) Lun R et al; J Chem Eng Data 42: 951-53 (1997) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of m-cymene can be estimated to be 1120(SRC). According to a classification scheme(2), this estimated Koc value suggests that m-cymene is expected to have low mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011. Available from, as of Nov 6, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.72 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiHypoxylon Antochroum Blacinaendophytic in Bursera lancifoliaUlloa-Benítez et al., 2016
BacteriaPseudomonas Brassicacearum USB2104reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiHypoxylon Antochroum BlaciPDA/WA + 500 mg l^-1 ChloramphenicolSPME-GC/MSNo
BacteriaPseudomonas Brassicacearum USB2104King's B AgarSPME-GC/MSNo


1-methyl-4-propan-2-ylbenzene

Mass-Spectra

Compound Details

Synonymous names
p-Isopropylmethylbenzene
p-Methylisopropylbenzene
4-Methylisopropylbenzene
Paracymene
Paramethyl-isopropyl-benzene
Camphogen
Dolcymene
HFPZCAJZSCWRBC-UHFFFAOYSA-N
p-Isopropyltoluene
Paracymol
CYMENE
P- Isopropylmethylbenzene
4-Isopropyltoluene
4-Isopropyltoluene|
Cymol
p-Methylcumene
PARACYMENE PF
4-Isopropylbenzyl radical
4-Isopropyltoluol
4-methyl isopropylbenzene
MML
p-Isopropyltoluene, analytical standard
para cymene
Para-cymene
AC1L1OTG
AC1MR1RS
p-Cimene
P-CYMENE
p-Cymol
4-iso-Propyltoluene
p-methyl cumene
p-methyl-Cumene
4-Cymene
4-methyl isopropyl benzene
2-p-Tolylpropane
4-Cymol
p-Cymene, analytical standard
1-Isopropyl-4-methylbenzene
1-Methyl-4-isopropylbenzene
4-Isopropyl-1-methylbenzene
4-Methyl-1-isopropylbenzene
KSC555A9F
ACMC-209sea
NSC4162
1G1C8T1N7Q
CTK4F5092
HMDB05805
S0664
1-isopropyl-4-methyl-Benzene
1-Methyl-4-isopropyl benzene
CHEMBL442915
Cymene, p-
UNII-830CI19HHD component HFPZCAJZSCWRBC-UHFFFAOYSA-N
Benzene,methyl(1-methylethyl)-
bmse000503
C06575
Cumene, p-methyl-
HSDB 5128
UNII-1G1C8T1N7Q
ZINC968246
AK105981
BT000135
DTXSID3026645
LS-2649
NSC 4162
NSC-4162
OR034341
OR109743
OR240709
SBB060399
ZB015527
4-methyl-1-(methylethyl)benzene
CHEBI:28768
DSSTox_CID_6645
Methyl-4-(1-methylethyl)benzene
p-Cymene, 99%
AJ-24581
AN-24528
ANW-41072
CJ-04640
DSSTox_GSID_26645
DSSTox_RID_78172
MFCD00008893
ZINC00968246
AI3-02272
KB-192943
p-Cymene, certified reference material, TraceCERT(R)
ST51046586
TR-030492
1-methyl-4-propan-2-ylbenzene
AKOS000121521
benzene, 1-methyl-4-methylethyl-
W-100013
Benzene, 1-isopropyl-4-methyl-
FEMA No. 2356
FT-0689324
1-(1-methylethyl)-4-methylbenzene
1-Methyl-4-(1-methylethyl)benzene
99-87-6
I14-20073
LMPR0102090014
p-Cymene, >=97%, FG
Tox21_201932
Tox21_300338
F8889-6466
p-Mentha-1,3,5-triene
CAS-99-87-6
1-Methyl-4-(1-methylethyl)-benzene
4939-75-7
BENZENE,1-ISOPROPYL,4-METHYL P-CYMENE
MCULE-1794861612
NCGC00247998-01
NCGC00247998-02
NCGC00254425-01
NCGC00259481-01
EINECS 202-796-7
WLN: 1Y1 & R D1
1-methyl-4-(propan-2-yl)benzene
25155-15-1
4-methyl-1-(propan-2-yl)benzene
Benzene, 1-methyl-4(1-methylethyl)-
Benzene,1-Methyl-4-(1-Methylethyl)-
MolPort-003-929-568
p-Cymene [UN2046] [Flammable liquid]
Benzene, 1-methyl-4-(1-methylethyl)-
ETHYL, 1-METHYL-1-(4-METHYLPHENYL)-
p-Cymene [UN2046] [Flammable liquid]
InChI=1/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H
Microorganism:

Yes

IUPAC name1-methyl-4-propan-2-ylbenzene
SMILESCC1=CC=C(C=C1)C(C)C
InchiInChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
FormulaC10H14
PubChem ID7463
Molweight134.222
LogP3.73
Atoms24
Bonds24
H-bond Acceptor0
H-bond Donor0
Chemical Classificationbenzenoids alkylbenzenes terpenes

mVOC Specific Details

Volatilization
The Henry's Law constant for p-cymene is estimated as 0.011 atm-cu m/mole(SRC), derived from its vapor pressure, 1.5 mm Hg(1), and water solubility, 23.4 mg/L(2). This Henry's Law constant indicates that p-cymene is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 3.5 hours if adsorption is neglected(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 4.6 days if adsorption is neglected(SRC). The volatilization half-life from a model pond is about 30 days if adsorption is considered(4). p-Cymene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). p-Cymene is expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1996) (2) Banerjee S et al; Environ Sci Technol 11: 1227-29 (1980) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of p-cymene can be estimated to be 1120(SRC). According to a classification scheme(2), this estimated Koc value suggests that p-cymene is expected to have low mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of July 29, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.50 mm Hg at 25 deg CDaubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1996)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiHypoxylon Antochroum Blacinaendophytic in Bursera lancifoliaUlloa-Benítez et al., 2016
FungiPenicillium Roqueforti (IBT 16404)n/aobtained fronm department of Biotechnology , Denmark Technical Universität at CopenhagenJelen, 2003
BacteriaPseudomonas Tolaasii NCPPB 2192nanaCantore et al., 2015
BacteriaPseudomonas Tolaasii USB1nanaCantore et al., 2015
BacteriaPseudomonas Tolaasii USB66nanaCantore et al., 2015
FungiPenicillium Polonicumnawater damaged buildings, BelgiumPolizzi et al., 2012
FungiTrichoderma Atroviridenawater damaged buildings, BelgiumPolizzi et al., 2012
FungiTuber Magnatumn/aItalian geographical areas (Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)Gioacchini et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiHypoxylon Antochroum BlaciPDA/WA + 500 mg l^-1 ChloramphenicolSPME-GC/MSNo
FungiPenicillium Roqueforti (IBT 16404) wheat kernel mediumincubated at 20°C for 14 days, isolation by SPME with different fibres
BacteriaPseudomonas Tolaasii NCPPB 2192KBSPME-GC
BacteriaPseudomonas Tolaasii USB1KBSPME-GC
BacteriaPseudomonas Tolaasii USB66KBSPME-GC
FungiPenicillium Polonicummalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
FungiTrichoderma Atroviridemalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


1,2-xylene

Mass-Spectra

Compound Details

Synonymous names
ortho-dimethylbenzene
orthoxylene
CTQNGGLPUBDAKN-UHFFFAOYSA-N
o-Dimethylbenzene
dimethyl-benzene
o-Methyltoluene
Ortho-Xylene
OXE
Xylenes ACS
2-Methyltoluene
o-Xylenes
AC1L1OBD
O-XYLENE
o-Xylene, Spectrophotometric Grade
o-Xylol
Xylene mixture of isomers
2-Xylene
m,p-Xylene
o-Xylene, analytical standard
1,2-Dimethylbenzene
1,2-Dimethylbenzol
Benzene, dimethyl-, chloromethylated
188l
KSC174O2H
Xylene, o-isomer
CHEMBL45005
Benzene, o-dimethyl-
CCRIS 905
CTK0H4723
HSDB 134
o-Xylene, HPLC Grade
S0650
1,2-Xylene
3,4-Xylene
ACMC-209rz0
BENZENE,1,2-DIMETHYL
NSC60920
o-Xylene, secondary standard traceable to NIST
Xylene, o-
bmse000526
C07212
Z2474E14QP
ZINC968282
DTXSID3021807
LS-1976
OR000301
OR245567
OR248479
OR380402
OR380403
SBB040816
STL264206
ZB015548
CHEBI:28063
DSSTox_CID_1807
o-XYLENE- D10
UNII-Z2474E14QP
AN-24318
AN-49093
ANW-40522
DSSTox_GSID_21807
METHYL,(2-METHYLPHENYL)-
NSC 60920
NSC-60920
o-Xylene, spectrophotometric grade, 98%
BDBM50008560
DSSTox_RID_76340
MFCD00008519
O-XYLENE-ALPHA,ALPHA,ALPHA,ALPHA',ALPHA',ALPHA'-D6
WLN: 1R B1
ZINC00968282
AI3-08197
RTR-033017
ST50214390
TR-004510
TR-033017
AKOS000269058
I01-4412
I01-8965
o-Xylene, anhydrous, 97%
Benzene, 1,2-dimethyl-
FT-0645147
FT-0688168
95-47-6
o-Xylene, for synthesis, 98%
Tox21_200658
F1908-0112
CAS-95-47-6
o-Xylene, for HPLC, 98%
MCULE-2208963094
NCGC00091662-01
NCGC00091662-02
NCGC00091662-03
NCGC00258212-01
EINECS 202-422-2
o-Xylene, reagent grade, >=98.0%
68411-84-7
849-EP2269975A2
849-EP2269977A2
849-EP2269986A1
849-EP2269988A2
849-EP2269989A1
849-EP2269990A1
849-EP2269993A1
849-EP2269997A2
849-EP2270113A1
849-EP2270114A1
849-EP2272516A2
849-EP2272537A2
849-EP2272813A2
849-EP2272822A1
849-EP2272830A1
849-EP2272832A1
849-EP2272841A1
849-EP2272849A1
849-EP2272935A1
849-EP2274983A1
849-EP2275105A1
849-EP2275395A2
849-EP2275403A1
849-EP2275404A1
849-EP2275407A1
849-EP2275409A1
849-EP2275410A1
849-EP2275411A2
849-EP2275414A1
849-EP2275415A2
849-EP2275427A1
849-EP2275469A1
849-EP2277848A1
849-EP2277858A1
849-EP2277865A1
849-EP2277871A1
849-EP2277878A1
849-EP2279750A1
849-EP2280000A1
849-EP2280001A1
849-EP2280005A1
849-EP2280009A1
849-EP2280011A1
849-EP2281810A1
849-EP2281812A1
849-EP2281816A1
849-EP2281818A1
849-EP2281821A1
849-EP2284159A1
849-EP2284160A1
849-EP2284165A1
849-EP2284174A1
849-EP2284920A1
849-EP2286811A1
849-EP2287141A1
849-EP2287152A2
849-EP2287159A1
849-EP2287167A1
849-EP2287940A1
849-EP2289509A2
849-EP2289868A1
849-EP2289876A1
849-EP2289884A1
849-EP2289887A2
849-EP2289888A2
849-EP2289896A1
849-EP2289965A1
849-EP2292227A2
849-EP2292586A2
849-EP2292592A1
849-EP2292593A2
849-EP2292597A1
849-EP2292599A1
849-EP2292606A1
849-EP2292609A1
849-EP2292612A2
849-EP2292624A1
849-EP2295406A1
849-EP2295409A1
849-EP2295412A1
849-EP2295413A1
849-EP2295414A1
849-EP2295421A1
849-EP2295425A1
849-EP2295426A1
849-EP2295427A1
849-EP2295433A2
849-EP2295437A1
849-EP2295438A1
849-EP2298731A1
849-EP2298744A2
849-EP2298747A1
849-EP2298750A1
849-EP2298756A1
849-EP2298763A1
849-EP2298766A1
849-EP2298767A1
849-EP2298768A1
849-EP2298770A1
849-EP2298775A1
849-EP2298777A2
849-EP2298828A1
849-EP2301922A1
849-EP2301924A1
849-EP2301925A1
849-EP2301928A1
849-EP2301934A1
849-EP2301936A1
849-EP2301983A1
849-EP2305625A1
849-EP2305640A2
849-EP2305641A1
849-EP2305642A2
849-EP2305649A1
849-EP2305651A1
849-EP2305655A2
849-EP2305658A1
849-EP2305667A2
849-EP2305668A1
849-EP2305672A1
849-EP2305676A1
849-EP2305677A1
849-EP2305685A1
849-EP2305686A1
849-EP2308471A1
849-EP2308562A2
849-EP2308838A1
849-EP2308840A1
849-EP2308844A2
849-EP2308845A2
849-EP2308846A2
849-EP2308849A1
849-EP2308850A1
849-EP2308853A1
849-EP2308854A1
849-EP2308857A1
849-EP2308858A1
849-EP2308869A1
849-EP2308877A1
849-EP2308926A1
849-EP2309564A1
849-EP2311801A1
849-EP2311802A1
849-EP2311803A1
849-EP2311804A2
849-EP2311808A1
849-EP2311810A1
849-EP2311813A1
849-EP2311815A1
849-EP2311816A1
849-EP2311817A1
849-EP2311826A2
849-EP2311829A1
849-EP2311830A1
849-EP2314558A1
849-EP2314579A1
849-EP2314583A1
849-EP2314584A1
849-EP2314586A1
849-EP2314587A1
849-EP2315502A1
849-EP2316832A1
849-EP2316833A1
849-EP2316836A1
849-EP2371795A1
849-EP2371797A1
849-EP2371798A1
849-EP2371800A1
849-EP2371804A1
849-EP2371805A1
849-EP2371810A1
849-EP2371814A1
849-EP2371831A1
849-EP2374783A1
849-EP2374895A1
849-EP2377841A1
849-EP2377845A1
849-EP2377847A1
849-EP2380568A1
849-EP2380873A1
o-Xylene, 99% 100ml
o-Xylene, SAJ special grade, >=98.5%
MolPort-016-899-217
o-Xylene [UN1307] [Flammable liquid]
15074-EP2272813A2
15074-EP2275395A2
15074-EP2316832A1
15074-EP2316833A1
15074-EP2380867A1
15075-EP2272813A2
15075-EP2275395A2
15075-EP2316832A1
15075-EP2316833A1
28308-EP2272813A2
28308-EP2275395A2
28308-EP2280005A1
28308-EP2289884A1
28308-EP2298738A1
28308-EP2305625A1
28308-EP2309584A1
28308-EP2314577A1
28308-EP2371831A1
28308-EP2380568A1
77824-EP2272846A1
77824-EP2275422A1
77824-EP2277868A1
77824-EP2277869A1
77824-EP2277870A1
77824-EP2292608A1
77824-EP2295436A1
77824-EP2298076A1
77824-EP2298077A1
77824-EP2298749A1
77824-EP2298762A2
77824-EP2298769A1
77824-EP2301353A1
77824-EP2305031A1
77824-EP2305034A1
77824-EP2305035A1
77824-EP2308866A1
77824-EP2371823A1
77824-EP2374791A1
o-Xylene [UN1307] [Flammable liquid]
o-Xylene, puriss. p.a., >=99.0% (GC)
InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H
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
FormulaC6H4(CH3)2
PubChem ID7237
Molweight106.168
LogP3
Atoms18
Bonds18
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationBenzenoids alkylbenzenes

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaSerratia Spp. B675n/aBruce et al., 2004
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiPaecilomyces Variotii Bainnacompost, soils, food productsSunesson et al., 1995
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaSerratia Spp. B675n/an/a
FungiSaccharomyces Cerevisiae Y1001n/an/a
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiPaecilomyces Variotii BainDG18,MEAGC/MS
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a


1,2,4-trimethylbenzene

Mass-Spectra

Compound Details

Synonymous names
Asymmetrical trimethylbenzene
Pseudocumene
Pseudocumol
as-Trimethylbenzene
Uns-trimethylbenzene
GWHJZXXIDMPWGX-UHFFFAOYSA-N
pseudo-cumene
pseudo cumene
XBZ
Psi-cumene
1,4-Trimethylbenzene
AC1L1OC7
Trimethyl benzene (Related)
X8415
CTK3J0662
S0662
.psi.-Cumene
AS00262
BIDD:ER0682
NSC65600
ACMC-20ap77
HSDB 5293
1,3,4-Trimethylbenzene
1,2,5-Trimethylbenzene
1,2,4-TRIMETHYLBENZENE
CCRIS 8146
1,2,4 trimethylbenzene
C14533
CHEMBL1797280
LS-7737
DTXSID6021402
OR000440
OR276801
OR276802
AK114007
SBB060396
STL268868
ZINC1692473
Benzene,2,4-trimethyl-
DSSTox_CID_1402
CHEBI:34039
TRA0086930
NSC 65600
NSC-65600
AN-24325
AJ-30145
34X0W8052F
SC-46730
LABOTEST-BB LTBB001896
KB-10020
1,2,4-Trimethylbenzene, analytical standard
CJ-28236
DSSTox_GSID_21402
1,2,4-Trimethyl benzene
UNII-A3F3279Q14 component GWHJZXXIDMPWGX-UHFFFAOYSA-N
1,2,4-trimethyl-benzene
ZINC01692473
DSSTox_RID_76140
MFCD00008527
ST51046585
ST24036666
TR-029817
KB-149700
UNII-34X0W8052F
AI3-03976
RTR-029817
AKOS000120059
FT-0606255
I14-20043
95-63-6
Tox21_200518
Tox21_300049
WLN: 1R B1 D1
Z1262252998
F0001-2275
CAS-95-63-6
1,2,4-Trimethylbenzene, 98%
NCGC00258072-01
MCULE-5935311187
METHYL, (2,5-DIMETHYLPHENYL)-
METHYL, (3,4-DIMETHYLPHENYL)-
Benzene, 1,2,4-trimethyl-
Benzene, 1,2,5-trimethyl-
NCGC00247891-01
NCGC00247891-02
NCGC00254118-01
EINECS 202-436-9
1,2,4-Trimethylbenzene, certified reference material, TraceCERT(R)
MolPort-019-361-390
213343-EP2380867A1
1,2,4-Trimethylbenzene, 98% 500g
InChI=1/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H
Microorganism:

Yes

IUPAC name1,2,4-trimethylbenzene
SMILESCC1=CC(=C(C=C1)C)C
InchiInChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
FormulaC9H12
PubChem ID7247
Molweight120.195
LogP3.51
Atoms21
Bonds21
H-bond Acceptor0
H-bond Donor0
Chemical Classificationbenzenoids alkylbenzenes

mVOC Specific Details

Volatilization
The Henry's Law constant for 1,2,4-trimethylbenzene was measured as 6.16X10-3 atm-cu m/mol(1). This value indicates that 1,2,4-trimethylbenzene will volatilize from moist soil and water surfaces(2). Based on this Henry's Law constant, the estimated volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is approximately 3 hours(SRC). The estimated volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is approximately 4 days(SRC). Volatilization of 1,2,4-trimethylbenzene from dry soil surfaces is expected(SRC) based upon its vapor pressure of 2.1 mm Hg(3).
Literature: (1) Sanemasa I et al; Bull Chem Soc Jpn 55: 1054-62 (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) Chao J et al; J Phys Chem Ref Data 12: 1033-63 (1983)
Literature: #Complete removal of 1,2,4-trimethylbenzene (at 0.068 ug/mL soil extract) from sandy loam soil samples contaminated with jet fuel was reported within 5 days; sterile samples with 1,2,4-trimethylbenzene at 0.057 ug/mL soil extract also showed complete removal of this compound within 5 days, probably through evaporation(1). Jet fuel added to water (and then stirred) had an average volatilization ratio (volatilization rate constant of the compound/oxygen reaeration rate constant) of 0.59 for JP-4 fuel and a ratio of 0.45 for JP-8 fuel for the 1,2,4-trimethylbenzene component, indicating high volatility of this compound from water(2).
Literature: (1) Dean-Ross D; Bull Environ Contam Toxicol 51: 596-99 (1993) (2) Smith JH, Harper JC; pp. 336-53 in Proceed 12th Conf on Environ Toxicol 3, 4, and 5. Nov. 1981. Airforce Aerospace Medical Research Lab. Ohio (1982)
Soil Adsorption
A Koc value of 537 was measured for 1,2,4-trimethylbenzene in a German soil (80.5% sand 12.3% silt, 7.2% clay, 2.48% organic carbon). According to a suggested classification scheme(2), this Koc value suggests that 1,2,4-trimethylbenzene will have low mobility in soil(SRC).
Literature: (1) Brusseau ML; Environ Toxicol Chem 12: 1835-46 (1993) (2) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
2.10 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
BacteriaPropionibacterium Acidifaciens DSM 21887 as a biomarker for a breath test for detection of cariesHertel et al., 2015
BacteriaStreptococcus Mutans DSM 20523 as a biomarker for a breath test for detection of cariesHertel et al., 2015
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaPropionibacterium Acidifaciens DSM 21887Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS
BacteriaStreptococcus Mutans DSM 20523Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS


1,3-xylene

Mass-Spectra

Compound Details

Synonymous names
Dimethylbenzene
metaxylene
IVSZLXZYQVIEFR-UHFFFAOYSA-N
m-Dimethylbenzene
m-Methyltoluene
meta-Xylene
Benzylated m-xylene
m-Xylenes
AC1L1PVL
M-XYLENE
m-Xylol
Xylenes Reagent Grade ACS
3-Xylene
Xylene, mixed isomers
AC1Q2QZ7
m-Xylene, analytical standard
m-Xylene, benzylated
1,3-Dimethylbenzene
1,3-Dimethylbenzol
O9XS864HTE
KSC492A9P
Santosol 150
UNII-O9XS864HTE
1,3-Dimethylbenzene, benzylated
Benzene, m-dimethyl-
CCRIS 907
CTK3J2097
HSDB 135
S0648
1,3-Xylene
2,4-Xylene
BENZENE,1,3-DIMETHYL
CHEMBL286727
LS-459
NSC61769
RL00363
Xylene, m-
ACMC-1C123
bmse000554
C07208
LTBB002308
m-Xylene, pharmaceutical secondary standard; traceable to USP
ZINC968281
DTXSID6026298
OR000300
OR199715
OR213996
OR245566
STL268867
ZB015547
CHEBI:28488
DSSTox_CID_1446
AN-22508
CJ-04648
DSSTox_GSID_21446
DSSTox_GSID_26298
KB-55124
LS-29889
METHYL,(3-METHYLPHENYL)-
NSC 61769
NSC-61769
TRA0080357
BDBM50008556
DSSTox_RID_76162
DSSTox_RID_78091
MFCD00008536
WLN: 1R C1
ZINC00968281
AI3-08916
m-Xylene, anhydrous, >=99%
RTR-033016
TR-033016
AKOS000121123
I01-6934
J-503933
Benzene, 1,3-dimethyl-
FT-0629041
m-Xylene, for synthesis, 99%
Tox21_200292
Tox21_202056
Tox21_303203
108-38-3
Benzene, 1,3-dimethyl-, benzylated
F1908-0174
m-Xylene, ReagentPlus(R), 99%
MCULE-9376558510
NCGC00091711-01
NCGC00091711-02
NCGC00091711-03
NCGC00257052-01
NCGC00257846-01
NCGC00259605-01
CAS-108-38-3
EINECS 203-576-3
EINECS 272-684-0
CAS-1330-20-7
m-Xylene, 99% 100ml
m-Xylene, SAJ first grade, >=98.5%
MolPort-003-926-319
m-Xylene [UN1307] [Flammable liquid]
28307-EP2280005A1
28307-EP2289884A1
28307-EP2301536A1
28307-EP2301538A1
28307-EP2301923A1
28307-EP2301930A1
28307-EP2309584A1
28307-EP2311455A1
28307-EP2314577A1
28307-EP2380568A1
m-Xylene [UN1307] [Flammable liquid]
m-Xylene, puriss. p.a., >=99.0% (GC)
Xylenes, mixture of isomers, ACS, 98.5% min. 500ml
Xylene mixture (50.31% m-xylene, 26.9% o-xylene, 22.24% p-xylene)
InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H
Microorganism:

Yes

IUPAC name1,3-xylene
SMILESCC1=CC(=CC=C1)C
InchiInChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
FormulaC6H4(CH3)2
PubChem ID7929
Molweight106.168
LogP3
Atoms18
Bonds18
H-bond Acceptor0
H-bond Donor0
Chemical Classificationbenzenoids alkylbenzenes

mVOC Specific Details

Volatilization
The Henry's Law constant for 3-xylene is measured as 7.18X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 3-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). 3-Xylene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 3-Xylene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 8.29 mm Hg at 25 deg C(3).
Literature: (1) Sanemasa I et al; Bull Chem Soc Jpn 55: 1054-62 (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) Chao J et al; J Phys Chem Ref Data 12: 1033-63 (1983)
Literature: #An experiment which measured the rate of evaporation of m- and p-xylene from a 1:1000 jet fuel:water mixture found that it averaged 0.64 times the oxygen reaeration rate(1).
Literature: (1) Smith JH, Harper JC; pp.336-53 in 12th Conf Environ Toxicol: Behavior of Hydrocarbon Fuels in the Aquatic Environment (1980)
Soil Adsorption
A Koc value of 166 was measured for 3-xylene using sandy aquifer materials with an foc ranging from 0.0002 to 0.0225(1). Measured Koc values in soil have been reported to be 182(2), 166 and 275(3). According to a classification scheme(3), these Koc values suggest that 3-xylene is expected to have moderate mobility in soil. A Kp value (equilibrium-sorption coefficient) of 0.049 was measured for 3-xylene using a Borden soil column (98% sand, 0.29% organic carbon)(5). Benzene/toluene/xylene mixtures containing 3-xylene, were added to soil columns using aquifer material from the Cohansey aquifer (90% sand; 4.4% organic matter; pH-3.8); a partition coefficient of 8.74 was measured for 3-xylene(6). Adsorption coefficient values of 0.25, 0.23, and 0.02 were measured for 3-xylene, present in a benzene/toluene/ethylbenzene/xylene mixture, on montmorillonite, illite, and kaolinite (all with low to no organic carbon present), respectively, using a batch equilibrium technique(7). More 3-xylene vapor was sorbed by air-dry than oven-dry soil (Evesham clay; air-dry soil contained 37 g organic C, 350 g clay, and 60 g water/kg oven-dry soil) at relative vapor pressures of 3-xylene exceeding 0.6; this suggests that the planar 3-xylene molecule is either readily adsorbed by interlayer sites in the air-dry soil (more sites potentially available than in oven-dry soil) or, as it is a fairly soluble molecule, that some will dissolve in the water film in air-dry soil(8). 3-Xylene has been observed to pass through soil unchanged in concentration at a dune-infiltration site on the Rhine River(9). A soil leaching column study estimated a 3-xylene Koc of 282 using a chromatographic methodology(10).
Literature: (1) Abdul AS et al; Hazard Waste & Hazard Mater 4: 211-22 (1987) (2) Sabljic A; Environ Sci Technol 21: 358-66 (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) Hu Q et al; Environ Toxicol Chem 14: 1133-40 (1995) (6) Uchrin CG, Katz J; Bull Environ Contam Toxicol 46: 534-41 (1991) (7) Li Y, Gupta G; Chemosphere 28: 627-38 (1994) (8) Nye PH et al; J Environ Qual 23: 1031-37 (1994) (9) Piet GJ et al; Quality of Groundwater Int Symp Proc Von Duijvanbouden W et al, eds. Studies Environ Sci 17: 557-64 (1981) (10) Xu F et al; J Environ Qual 30: 1618-1623 (2001)
Vapor Pressure
PressureReference
8.29 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
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiPaecilomyces Variotii Bainnacompost, soils, food productsSunesson et al., 1995
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiPaecilomyces Variotii BainDG18,MEAGC/MS


1,3,5-trimethylbenzene

Mass-Spectra

Compound Details

Synonymous names
Symmetrical trimethylbenzene
Trimethylbenzol
MESITYLENE
sym-Trimethylbenzene
AUHZEENZYGFFBQ-UHFFFAOYSA-N
s-Trimethylbenzene
Mesitylene, analytical standard
Fleet-X
Trimethylbenzene (Related)
Trimethylbenzol (Related)
ACMC-1BSDX
AC1L1PX3
3,5-Dimethyltoluene
1,3,5??RIMETHYLBENZENE
HSDB 92
KSC177Q3P
Mesitylene, 98%
NSC9273
UN2325
CTK0H7837
S0658
X8424
BIDD:ER0286
Mesitylene, certified reference material, TraceCERT(R)
RL00374
RP19384
STR03436
1,3,5-Trimethylbenezene
1,3,5-Trimethylbenzene
2,4,6-trimethylbenzene
887L18KQ6X
C14508
CCRIS 8147
CHEMBL1797281
DTXSID6026797
Jsp000729
MP-2176
NSC 9273
NSC-9273
OR000442
OR199874
OR199875
OR236933
OR240708
SBB060395
STL268905
UN 2325
A801911
CHEBI:34833
DSSTox_CID_6797
UNII-887L18KQ6X
ZINC1699890
AJ-30418
AK-98163
AN-22521
ANW-15967
CJ-06654
DSSTox_GSID_26797
KB-53516
LS-89876
Mesitylene, reagent grade, 97%
SC-76695
ST2413206
TRA0097417
1,3,5-trimethyl-benzene
BENZENE,1,3,5-TRIMETHYL
DSSTox_RID_78217
MFCD00008538
UNII-A3F3279Q14 component AUHZEENZYGFFBQ-UHFFFAOYSA-N
ZINC01699890
AI3-23973
RTR-001982
ST51046584
TR-001982
AKOS000120144
J-002179
J-521685
S01-0587
FT-0606520
benzene, 1,3,5-trimethyl
Trimethylbenzene, 1,3,5-
AZ0001-0009
Tox21_201452
Tox21_300341
WLN: 1R C1 E1
108-67-8
F0001-0175
Mesitylene, 98% 100ml
Z1262253023
Benzene, 1,3,5-trimethyl-
MCULE-4050779572
METHYL, (3,5-DIMETHYLPHENYL)-
NCGC00247999-01
NCGC00247999-02
NCGC00254430-01
NCGC00259003-01
CAS-108-67-8
EINECS 203-604-4
PHENYL, 2,4,6-TRIMETHYL-
7720-EP2269986A1
7720-EP2269995A1
7720-EP2275469A1
7720-EP2277878A1
7720-EP2280005A1
7720-EP2284165A1
7720-EP2287940A1
7720-EP2289868A1
7720-EP2289884A1
7720-EP2289965A1
7720-EP2292593A2
7720-EP2292597A1
7720-EP2295406A1
7720-EP2298767A1
7720-EP2301918A1
7720-EP2305649A1
7720-EP2305668A1
7720-EP2305676A1
7720-EP2311804A2
7720-EP2314587A1
7720-EP2371831A1
7720-EP2380568A1
MolPort-001-757-274
Mesitylene, purum, >=98.0% (GC)
1,3,5-Trimethylbenzene [UN2325] [Flammable liquid]
1,3,5-Trimethylbenzene [UN2325] [Flammable liquid]
InChI=1/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H
Microorganism:

Yes

IUPAC name1,3,5-trimethylbenzene
SMILESCC1=CC(=CC(=C1)C)C
InchiInChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
FormulaC9H12
PubChem ID7947
Molweight120.195
LogP3.51
Atoms21
Bonds21
H-bond Acceptor0
H-bond Donor0
Chemical Classificationbenzenoids alkylbenzenes

mVOC Specific Details

Volatilization
The Henry's Law constant for 1,3,5-trimethylbenzene was measured as 8.77X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 1,3,5-trimethylbenzene 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 1.2 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 4.4 days(SRC). 1,3,5-Trimethylbenzene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1,3,5-Trimethylbenzene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 2.48 mm Hg(3). Residence times (with respect to volatilization) for 1,3,5-trimethylbenzene were calculated as 220 hours for both winter and summer conditions in Narragansett Bay(4). Complete removal of 1,3,5-trimethylbenzene (at 0.035 ug/ml soil extract) from sandy loam soil samples contaminated with jet fuel was reported within 5 days; sterile samples with 1,3,5-trimethylbenzene at 0.035 ug/ml soil extract also showed complete removal of this compound within 5 days, probably by evaporation(5).
Literature: (1) Sanemasa,I et al; Bull Chem Soc Jpn 55: 1054-62 (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. Washington, DC: Taylor and Francis (1989) (4) Wakeham SG et al; Canad J Fish Aquat Sci 40: 304-21 (1983) (5) Dean-Ross D; Bull Environ Contam Toxicol 51: 596-99 (1993)
Soil Adsorption
The Koc of 1,3,5-trimethylbenzene has been measured at a range of 501-1,445(1-4). According to a classification scheme(5), this Koc range suggests that 1,3,5-trimethylbenzene is expected to have low mobility in soil. 1,3,5-Trimethylbenzene was detected in soil leachate samples following the addition of crude oil to the surface of a soil trough filled with sand(6).
Literature: (1) Schwarzenbach RP, Westall J; Environ Sci Technol 15: 1360-67 (1981) (2) Borisover MD et al; Chemosphere 34: 1761-1776 (1997) (3) Wiedemeier TH et al; Ground Water Monit Remed 16: 186-194 (1996) (4) XU F et al; J Environ Qual 30: 1618-1623 (2001) (5) Swann RL et al; Res Rev 85: 17-28 (1983) (6) Duffy JJ et al; Environ Internat 3: 107-120 (1980)
Vapor Pressure
PressureReference
2.48 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStreptococcus Mutans DSM 20523 as a biomarker for a breath test for detection of cariesHertel et al., 2015
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiPaecilomyces Variotii Bainnacompost, soils, food productsSunesson et al., 1995
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStreptococcus Mutans DSM 20523Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiPaecilomyces Variotii BainDG18,MEAGC/MS


1,4-xylene

Mass-Spectra

Compound Details

Synonymous names
paraxylene
Scintillar
p-Dimethylbenzene
URLKBWYHVLBVBO-UHFFFAOYSA-N
Chromar
Dimethylbenzene,coking by-products
p-Methyltoluene
Solvent xylene
Para-Xylene
PXY
4-Methyltoluene
p-Xylenes
AC1L1PLL
AC1Q2QRE
P-XYLENE
p-Xylol
ACMC-1BROJ
Xylene,coking b
4-Xylene
p-Xylene, analytical standard
ScintiLene™ Cocktail
1,4-Dimethylbenzene
1,4-Dimethylbenzol
187l
KSC175S8L
Xylene, p-isomer
CHEMBL31561
6WAC1O477V
Benzene, p-dimethyl-
CCRIS 910
CTK0H5985
HSDB 136
S0649
1,4-dimethyl benzene
1,4-Xylene
AS00254
BENZENE,1,4-DIMETHYL
LS-397
NSC72419
RL01514
RP18866
Xylene, p-
A18069
bmse000834
C06756
LTBB002309
p-Xylene-13C8
p-Xylene, pharmaceutical secondary standard; traceable to USP
UNII-6WAC1O477V
ZINC968254
DTXSID2021868
OR000302
OR198617
OR198618
OR245569
OR271024
STL264212
ZB015532
CHEBI:27417
DSSTox_CID_1868
p-XYLENE- D10
AN-22433
ANW-15345
CJ-04643
DSSTox_GSID_21868
LABOTEST-BB LTBB002309
METHYL,(4-METHYLPHENYL)-
NSC 72419
NSC-72419
SC-65191
SC-79143
TRA0007876
Aromatic hydrocarbons, C8, o-xylene-lean
BDBM50008567
DSSTox_RID_76374
MFCD00008556
WLN: 1R D1
ZINC00968254
AI3-52255
p-Xylene, anhydrous, >=99%
TC-104090
TR-001252
AKOS000121124
I01-9720
J-001588
J-524068
1,4-Dimethylcyclohexane, mixture of cis and trans
Benzene, 1,4-dimethyl-
FT-0689271
p-Xylene, for synthesis, 99%
Tox21_201113
106-42-3
F0001-0120
p-Xylene, for HPLC, >=99%
Benzene, 1,4-dimethyl-, oxidized
MCULE-3769448716
NCGC00091661-01
NCGC00091661-02
NCGC00258665-01
p-Xylene, ReagentPlus(R), 99%
CAS-106-42-3
EINECS 203-396-5
68411-39-2
68650-36-2
p-Xylene, 99% 100ml
p-Xylene, SAJ special grade, >=99.0%
MolPort-001-783-900
p-Xylene, SAJ first grade, >=99.0%
p-Xylene [UN1307] [Flammable liquid]
28306-EP2270003A1
28306-EP2277867A2
28306-EP2280003A2
28306-EP2289896A1
28306-EP2301918A1
28306-EP2305825A1
28306-EP2309584A1
28306-EP2314577A1
28306-EP2380568A1
p-Xylene [UN1307] [Flammable liquid]
p-Xylene, purum, >=98.0% (GC)
p-Xylene, puriss. p.a., >=99.0% (GC)
InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H
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
FormulaC6H4(CH3)2
PubChem ID7809
Molweight106.168
LogP3
Atoms18
Bonds18
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationBenzenoids alkylbenzenes

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaBurkholderia Tropica MTo431n/aTenorio-Salgado et al., 2013
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiFusarium Graminearum NIV_9n/aBusko et al., 2014
FungiPaecilomyces Variotii Bainnacompost, soils, food productsSunesson et al., 1995
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaEscherichia Coli DH5aTSASPME-GCno
BacteriaBurkholderia Tropica MTo431Potato dextrose agarHeadspace trapping/ GC-MS
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_9yeast extract sucrose agarSPME/GC-MS
FungiPaecilomyces Variotii BainDG18,MEAGC/MS
FungiTrichodema PseudokoningiiMalt extractGC/MS
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a


Ethylbenzene

Mass-Spectra

Compound Details

Synonymous names
Polyethylbenzene
Ethylbenzene homopolymer
Aethylbenzol
Ethylbenzeen
ETHYLBENZENE
Phenylethane
alpha-Methyltoluene
Ethylbenzene polymer
Ethylbenzol
Ethylenzene
Etilbenzene
Etylobenzen
YNQLUTRBYVCPMQ-UHFFFAOYSA-N
Ethylbenzene, analytical standard
Ethyl benzene
ETHYL-BENZENE
EB
PYJ
SYN
1-ethylbenzene
Poly(ethylbenzene)
AC1L1OWG
benzene, ethenyl
N2B
POLY-P-XYLYLENE
.alpha.-Methyltoluene
Aethylbenzol [German]
Etilbenzene [Italian]
Ethylbenzeen [Dutch]
Ethylbenzene, pharmaceutical secondary standard; traceable to USP
Etylobenzen [Polish]
Benzene, ethyl-
HSDB 84
KSC175K4L
7890AF
UN1175
CCRIS 916
CTK0H5545
diethyl ether 300
E0064
Ethylbenzene, United States Pharmacopeia (USP) Reference Standard
L5I45M5G0O
QSPL 092
S0646
WLN: 2R
Benzene, ethyl-, benzylated
Benzene, ethyl-, homopolymer
BIDD:ER0246
CHEMBL371561
ETHYL,2-PHENYL-
LS-303
RP18867
C07111
DSSTox_CID_596
UNII-L5I45M5G0O
ZINC968270
Aromatic hydrocarbons, C12-2O
DTXSID3020596
ethyl ether 1000
NSC406903
OR000299
OR192549
OR230725
OR245568
OR249231
OR331211
SBB040891
STL282714
UN 1175
ZB015539
ACMC-2097q0
CHEBI:16101
NCI-C56393
ANW-14278
CJ-04647
DSSTox_GSID_20596
ETHYL, 1-PHENYL-
KB-51518
SC-65218
Aromatic hydrocarbons, C12-20
BDBM50167951
DSSTox_RID_75679
MFCD00011647
ZINC00968270
AI3-09057
Ethylbenzene, anhydrous, 99.8%
NSC 406903
NSC-406903
ST50214487
TC-103023
2-Phenylethane-1,1,1-triylradical
AKOS000120140
Ethylbenzene, ReagentPlus(R), 99%
I01-7623
J-000128
J-521339
Benzene-d5, ethyl-d5-
FT-0626285
FT-0631544
FT-0657875
ghl.PD_Mitscher_leg0.1024
AZ0001-0011
Ethylbenzene, 99% 100ml
Tox21_201064
100-41-4
F0001-0016
Ethylbenzene [UN1175] [Flammable liquid]
Ethylbenzene solution, certified reference material, 5000 mug/mL in methanol
MCULE-6974188032
NCGC00090768-01
NCGC00090768-02
NCGC00258617-01
2-Ethyl-2,5-cyclohexadiene-1,4-diylradical
CAS-100-41-4
EINECS 202-849-4
EINECS 272-685-6
EINECS 275-055-9
27536-89-6
68908-88-3
70955-17-8
EC 202-849-4
Ethylbenzene [UN1175] [Flammable liquid]
5560-EP2269986A1
5560-EP2270011A1
5560-EP2274983A1
5560-EP2280005A1
5560-EP2284165A1
5560-EP2284178A2
5560-EP2284179A2
5560-EP2286811A1
5560-EP2289884A1
5560-EP2289965A1
5560-EP2292624A1
5560-EP2298743A1
5560-EP2298767A1
5560-EP2298828A1
5560-EP2301918A1
5560-EP2305642A2
5560-EP2305647A1
5560-EP2305648A1
5560-EP2305668A1
5560-EP2305672A1
5560-EP2305683A1
5560-EP2308858A1
5560-EP2308872A1
5560-EP2309584A1
5560-EP2311804A2
5560-EP2311816A1
5560-EP2311817A1
5560-EP2311829A1
5560-EP2311839A1
5560-EP2314558A1
5560-EP2314577A1
5560-EP2314589A1
5560-EP2316829A1
5560-EP2316837A1
5560-EP2380568A1
MolPort-016-899-218
Ethylbenzene solution, NMR reference standard, 1% in chloroform-d (99.8 atom % D)
Ethylbenzene solution, NMR reference standard, 10% in chloroform-d (99.8 atom % D)
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d ('100%', 99.96 atom % D)
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), TMS 0.1 %
Ethylbenzene solution, NMR reference standard, 10% in chloroform-d (99.8 atom % D), NMR tube size 3 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 0.4% in chloroform-d (99.8 atom %), NMR tube size 3 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 10% in chloroform-d (99.8 atom % D), NMR tube size 10 mm x 8 in.
InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), NMR tube size 3 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), NMR tube size 5 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), NMR tube size 8 mm x 7 in.
Benzene-1,2,3,4,5-d5, 6-(ethyl-1,1,2,2,2-d5)-
Ethylbenzene solution, NMR reference standard, 10% in chloroform-d (99.8 atom % D), NMR tube size 5 mm x 8 in. , ultra-thin wall
Ethylbenzene solution, NMR reference standard, 5% in chloroform-d (99.8 atom % D), TMS 1 %, NMR tube size 5 mm x 7 in.
Ethylbenzene solution, NMR reference standard, 5% in chloroform-d (99.8 atom % D), TMS 2 %, NMR tube size 3 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 5% in chloroform-d (99.8 atom % D), TMS 2 %, NMR tube size 5 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), TMS 0.01 %, chromium(III) acetylacetonate 0.1 mg/mL, NMR tube size 5 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), TMS 0.01 %, NMR tube size 10 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), TMS 0.01 %, NMR tube size 3 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), TMS 0.01 %, NMR tube size 5 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), TMS 0.01 %, NMR tube size 5 mm x 8 in. , ultra-thin wall
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), TMS 0.01 %, NMR tube size 8 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 10% in chloroform-d (99.8 atom % D), TMS 0.01 %, NMR tube size 5 mm x 8 in.
Microorganism:

Yes

IUPAC nameethylbenzene
SMILESCCC1=CC=CC=C1
InchiInChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
FormulaC6H5C2H5
PubChem ID7500
Molweight106.168
LogP2.93
Atoms18
Bonds18
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationBenzenoids alkylbenzenes

mVOC Specific Details

Volatilization
The Henry's Law constant for ethylbenzene is 7.88X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that ethylbenzene 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). Ethylbenzene's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). Ethylbenzene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 9.6 mm Hg(3).
Literature: (1) Sanemasa I et al; Bull Chem Soc Jpn 55: 1054-62 (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
Measured ethylbenzene Koc values of 224(1), 240(2) and 257(3) have been reported. According to a classification scheme(4), these Koc values suggest that ethylbenzene is expected to have moderate mobility in soil. Sorption and desorption experiments demonstrated that the sorption process of ethylbenzene on marine sediments is reversible and that the sorption is even lower than expected from the log Kow data and the organic carbon content of the sediment(5); it was concluded that the marine sediment compartment is not an important sink for ethylbenzene(5). A soil leaching column study estimated an ethylbenzene Koc of 240 using a chromatographic methodology(6).
Literature: (1) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (Supporting information) (2006) (2) ATSDR; Toxicological Profile for Ethylbenzene. Atlanta, GA: Agency for Toxic Substances and Disease Registry, US Public Health Service (2010). Available from, as of June 15, 2016: http://www.atsdr.cdc.gov/toxprofiles/index.asp (3) Szabo G; Chemosphere 24: 403-412 (1992) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Dewulf J et al; Water Research 30: 3130-3138 (1996) (6) Xu F et al; J Environ Qual 30: 1618-1623 (2001)
Vapor Pressure
PressureReference
9.6 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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBurkholderia Tropica MTo431n/aTenorio-Salgado et al., 2013
BacteriaKlebsiella Pneumoniaeclinical isolate,bacteremic patientsRees et al. 2017
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber BorchiiT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBurkholderia Tropica MTo431Potato dextrose agarHeadspace trapping/ GC-MS
BacteriaKlebsiella PneumoniaeBHI, LB, MHB, TSBSPME / GCxGC-TOFMS
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber BorchiiYes


Compound Details

Synonymous names
methylbenzene
methylbenzol
Phenylmethane
Benzylidyne radical
paratoluene
methacide
monomethyl benzene
YXFVVABEGXRONW-UHFFFAOYSA-N
Anisen
Cresyl
Dracyl
Otoline
Tolueen
Toluen
toluene
Toluene, Spectrophotometric Grade
Tolueno
toluol
Toluolo
methyl-Benzene
phenyl methane
para-toluene
1-Methylbenzene
2-methylbenzene
4-methylbenzene
p-toluene
Toluene HPLC grade
Toluene, analytical standard
Toluene, anhydrous
Toluene, Environmental Grade
Toluene, Semiconductor Grade
AC1L1ATE
tolu-sol
Toluene ACS Grade
Toluene Reagent Grade ACS
toluene-
antisal 1a
Benzene, methyl
4i7k
Toluene disproportionation catalyst ZA-90
2-methyl benzene
AC1L4W1C
ACMC-20egwh
Toluene (Technical)
Toluene, ACS reagent
Toluene, HPLC Grade
Toluene, suitable for determination of dioxins
CHEMBL9113
Residual Solvent - Toluene
Toluene, for HPLC
Tolueno [Spanish]
Toluolo [Italian]
Benzene, methyl-
GTPL5481
Methane, phenyl-
PHENYL, METHYL-
Tolueen [Dutch]
TOLUENE- D8
Toluene, pharmaceutical secondary standard; traceable to USP
CP 25
LS-26
Toluen [Czech]
Toluene GC, for residue analysis
UN1294
3FPU23BG52
HSDB 131
S0638
WLN: 1R
BIDD:ER0288
RL00380
C01455
CCRIS 2366
LTBB002867
OTOLINE (9CI)
RCRA waste number U220
UNII-3FPU23BG52
ZINC967534
NSC406333
OR034283
OR079732
OR199992
OR242367
OR252118
OR256430
OR274999
OR328992
UN 1294
ZB015462
300204X
A801937
CHEBI:17578
DSSTox_CID_1360
NCI-C07272
AN-42912
ANW-44012
DSSTox_GSID_21360
KB-54750
SC-19104
BDBM50008558
Caswell No. 859
DSSTox_RID_76107
MFCD00008512
Toluene, 99.5%
Toluene, LR, >=99%
AI3-02261
NSC 406333
NSC-406333
RTR-002003
TR-002003
AKOS015840411
EPA Pesticide Chemical Code 080601
I01-4407
RCRA waste no. U220
Toluene, ACS spectrophotometric grade, >=99.5%
ZINC100116646
FT-0626841
FT-0654077
FT-0659221
Toluene, Laboratory Reagent, >=99.3%
Toluene, suitable for scintillation, >=99.7%
Poly(1,4-phenylenemethylene)(9CI)
Toluene, 99% 1L
Toluene, anhydrous, 99.8%
Toluene, purification grade, 99.8%
Toluene, LR, rectified, 99%
Toluene, technical grade, 95.0%
Tox21_111042
Tox21_201224
108-88-3
Toluene, ACS reagent, >=99.5%
Toluene, AR, >=99.5%
Toluene, ASTM, 99.5%
Toluene, PRA grade, >=99.8%
Toluene, UV HPLC spectroscopic, 99.5%
MCULE-4817136027
NCGC00090939-01
NCGC00090939-02
NCGC00090939-03
NCGC00258776-01
Toluene, for HPLC, >=99.8%
Toluene, for HPLC, >=99.9%
Toluene, HPLC grade, 99.8%
Toluene, JIS special grade, >=99.5%
Toluene, LR, sulfur free, 99%
CAS-108-88-3
EINECS 203-625-9
Toluene, for HPLC, 99.9%
Toluene, SAJ first grade, >=99.0%
50643-04-4
Toluene [UN1294] [Flammable liquid]
941-EP0930075A1
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941-EP2311822A1
941-EP2311823A1
941-EP2311824A1
941-EP2311826A2
941-EP2311827A1
941-EP2311829A1
941-EP2311830A1
941-EP2311831A1
941-EP2311835A1
941-EP2311836A1
941-EP2314295A1
941-EP2314558A1
941-EP2314571A2
941-EP2314574A1
941-EP2314575A1
941-EP2314576A1
941-EP2314577A1
941-EP2314578A1
941-EP2314579A1
941-EP2314581A1
941-EP2314582A1
941-EP2314583A1
941-EP2314585A1
941-EP2314586A1
941-EP2314587A1
941-EP2314588A1
941-EP2314590A1
941-EP2314591A1
941-EP2314593A1
941-EP2315303A1
941-EP2315502A1
941-EP2316452A1
941-EP2316457A1
941-EP2316824A1
941-EP2316825A1
941-EP2316826A1
941-EP2316827A1
941-EP2316829A1
941-EP2316831A1
941-EP2316832A1
941-EP2316833A1
941-EP2316835A1
941-EP2316836A1
941-EP2370383A2
941-EP2371795A1
941-EP2371797A1
941-EP2371798A1
941-EP2371800A1
941-EP2371804A1
941-EP2371805A1
941-EP2371810A1
941-EP2371811A2
941-EP2371812A1
941-EP2371813A1
941-EP2371814A1
941-EP2371831A1
941-EP2372804A1
941-EP2374454A1
941-EP2374783A1
941-EP2374787A1
941-EP2374788A1
941-EP2374790A1
941-EP2374895A1
941-EP2377841A1
941-EP2377845A1
941-EP2377847A1
941-EP2378585A1
941-EP2380568A1
941-EP2380867A1
941-EP2380873A1
941-EP2380874A2
EC 203-625-9
SR-01000944565
Toluene, AR, rectified, 99.5%
4489-EP2272846A1
Toluene, suitable for 5000 per JIS, for residue analysis
1053657-77-4
1202864-97-8
Toluene [UN1294] [Flammable liquid]
28403-EP2269977A2
28403-EP2311830A1
28403-EP2314581A1
28443-EP2269995A1
28443-EP2275403A1
28443-EP2284178A2
28443-EP2284179A2
28443-EP2292615A1
28443-EP2298738A1
28443-EP2298776A1
28443-EP2301627A1
28443-EP2301937A1
28443-EP2305685A1
28443-EP2305686A1
28443-EP2311464A1
28443-EP2314581A1
28443-EP2371805A1
28443-EP2377847A1
48782-EP2272834A1
48782-EP2275398A1
48782-EP2284165A1
48782-EP2298745A1
48782-EP2301929A1
48782-EP2301935A1
48782-EP2305674A1
48782-EP2311812A1
56745-EP2272846A1
56745-EP2275408A1
56745-EP2275422A1
56745-EP2277862A2
56745-EP2277868A1
56745-EP2277869A1
56745-EP2277870A1
56745-EP2281861A2
56745-EP2284166A1
56745-EP2287164A1
56745-EP2289483A1
56745-EP2289881A1
56745-EP2292608A1
56745-EP2292616A1
56745-EP2292625A1
56745-EP2295422A2
56745-EP2295436A1
56745-EP2298076A1
56745-EP2298077A1
56745-EP2298305A1
56745-EP2298749A1
56745-EP2298762A2
56745-EP2298769A1
56745-EP2298773A1
56745-EP2301353A1
56745-EP2305031A1
56745-EP2305033A1
56745-EP2305034A1
56745-EP2305035A1
56745-EP2308866A1
56745-EP2308878A2
56745-EP2371806A1
56745-EP2371807A1
56745-EP2371823A1
56745-EP2374791A1
56745-EP2380874A2
Toluene, p.a., 99.5%
133890-EP2275410A1
133890-EP2295420A1
SR-01000944565-1
Toluene liquid density, NIST(R) SRM(R) 211d
Toluene, for residue analysis, >=99.8% (GC)
Toluene, anhydrous, ZerO2(TM), 99.8%
Toluene, for HPLC, >=99.7% (GC)
Toluene, puriss., >=99.5% (GC)
TOLUENE (TECHNICAL) (SEE ALSOTOLUENE (NITRATION GRADE) NTP10009-V)
TOLUENE (SEE ALSO TOLUENE (TECHNICAL), NTP 11617-L)
Toluene, suitable for 300 per JIS, for residue analysis, >=99.8%
Toluene, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%
Toluene, suitable for 1000 per JIS, for residue analysis, >=99.8%
Toluene, p.a., ACS reagent, reag. ISO, 99.5%
Toluene, absolute, over molecular sieve (H2O <=0.005%), >=99.7% (GC)
InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H
Toluene, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.5%
Toluene, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.7% (GC)
Microorganism:

Yes

IUPAC nametoluene
SMILESCC1=CC=CC=C1
InchiInChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
FormulaC6H5CH3
PubChem ID1140
Molweight92.141
LogP2.49
Atoms15
Bonds15
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationBenzenoids alkylbenzenes

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAntrodia Cinnamomea ATCC 200183nanaLu et al., 2014
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaBurkholderia Sp. AD24bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
BacteriaBurkholderia Tropica MTo431n/aTenorio-Salgado et al., 2013
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaPaenibacillus Sp. AD87bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
FungiTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Borchiin/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Brumalen/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAntrodia Cinnamomea ATCC 200183PDAGC/MSYes
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
BacteriaBurkholderia Sp. AD24TSBAGC-Q-TOFno
BacteriaBurkholderia Tropica MTo431Potato dextrose agarHeadspace trapping/ GC-MS
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaPaenibacillus Sp. AD87TSBAGC-Q-TOFno
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


1,2,3-trimethylbenzene

Mass-Spectra

Compound Details

Synonymous names
Trimethylbenzene
Methylxylene
Hemimellitol
Hemimellitine
Hemimellitene
Hemellitol
Trimethyl benzene
Hemimellitol, Hemimelithol
FYGHSUNMUKGBRK-UHFFFAOYSA-N
AC1L1VQE
Trimethylbenzene (all isomers)
ZK4R7UPH6R
1,3-Trimethylbenzene
Benzene, trimethyl-
UNII-ZK4R7UPH6R
ACMC-1AZ9L
Trimethyl benzene (mixed isomers)
NSC5167
CTK1A2038
X6071
NSC65599
BIDD:ER0517
HSDB 7551
HSDB 6830
1,2,3-TrimethyIbenzene
C14518
1,2,3-TRIMETHYLBENZENE
CCRIS 8145
NSC 5167
NSC-5167
OR000443
OR248912
SBB061131
DTXSID8047769
Hemimellitene, 90.5%
CHEMBL1797279
AK113789
ZINC1680739
Y-9936
CHEBI:34037
Benzene,2,3-trimethyl-
A829196
LS-32254
DSSTox_GSID_47769
LS-32255
AN-17784
NSC-65599
AJ-29633
SC-80528
ST2414734
TRA0050735
1,2,3-Trimethylbenzene, analytical standard
AN-23528
ANW-75634
KB-09982
1,2,3-TRIMETHYL BENZENE
UNII-A3F3279Q14 component FYGHSUNMUKGBRK-UHFFFAOYSA-N
MFCD00008520
DSSTox_CID_27750
1,2,3-trimethyl-benzene
Benzene, trimethyl- (mixed isomers)
ZINC01680739
TR-018671
ST51047188
RTR-018671
W-105806
S01-0446
AKOS009031505
BRN 1903410
FT-0606232
Benzene,1,2,3-trimethyl-
Z955123778
Tox21_303868
WLN: 1R B1 C1
526-73-8
3B1-005888
Benzene, 1,2,3-trimethyl-
1,3-Trimethylbenzene, 90.5%
NCGC00357131-01
MCULE-1130443786
EINECS 208-394-8
CAS-526-73-8
EINECS 247-099-9
25551-13-7
1,2,3-Trimethylbenzene, technical grade, 90%
MolPort-001-781-731
1,2,3-Trimethylbenzene, 90.5%
4-05-00-01007 (Beilstein Handbook Reference)
InChI=1/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H
Microorganism:

Yes

IUPAC name1,2,3-trimethylbenzene
SMILESCC1=C(C(=CC=C1)C)C
InchiInChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3
FormulaC9H12
PubChem ID10686
Molweight120.195
LogP3.51
Atoms21
Bonds21
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationBenzenoids alkylbenzenes

mVOC Specific Details

Volatilization
The Henry's Law constant for 1,2,3-trimethylbenzene is 4.36X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 1,2,3-trimethylbenzene is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3.4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4.4 days(SRC). 1,2,3-Trimethylbenzene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1,2,3-Trimethylbenzene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.69 mm Hg(3).
Literature: (1) Sanemasa I et al; Bull Chem Soc Jpn 55:1054-62 (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) Yaws CL; IN: Handbook of Vapor Pressure V3 C8-C28 Compounds p. 124 (1994)
Soil Adsorption
1,2,3-Trimethylbenzene has measured log Koc values of 3.04(1) and 2.80(2-5). These values correspond to Koc values of 1,096 and 630. 1,2,3-Trimethylbenzene also has a reported log Kom value of 2.80(6-7). According to a classification scheme(8), these Koc values suggest that 1,2,3-trimethylbenzene is expected to have low mobility in soil(SRC).
Literature: (1) Borisover MD, Graber ER; Chemosphere 34: 1761-76 (1997) (2) Gao C et al; Environ Toxicol Chem 15: 1089-96 (1996) (3) Park JH, Lee HJ; Chemosphere 26: 1905-16 (1993) (4) Sabljic A et al; Chemosphere 31: 4489-514 (1995) (5) Xu F et al; J Environ Qual 30: 1618-23 (2001) (6) Okouchi S, Saegusa H; Bull Chem Soc Jpn 62: 922-4 (1989) (7) Sabljic A; Environ Sci Technol 21: 358-66 (1987) (8) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.69 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co p. 124 (1994)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStreptomyces Alboflavus TD-1Inhibitory activity on the mycelia growth of Fusarium. moniliformesoil surroundig a granaryWang et al., ‎2013
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStreptomyces Alboflavus TD-1Gause’s synthetic mediumHeadspace, solid-phase microextractionno
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaEscherichia Coli DH5aTSASPME-GCno