Results for:
PubChem ID: 10703

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