Results for:
PubChem ID: 10703

1-methyl-2-propan-2-ylbenzene

Mass-Spectra

Compound Details

Synonymous names
O-CYMENE
2-Isopropyltoluene
527-84-4
o-Cymol
1-Isopropyl-2-methylbenzene
o-Isopropyltoluene
CYMENE, ORTHO
1-Methyl-2-isopropylbenzene
1-methyl-2-propan-2-ylbenzene
1-Methyl-2-(1-methylethyl)benzene
ortho-cymene
1-Methyl-2-isopropylbenzol
Benzene, methyl(1-methylethyl)-
Benzene, 1-methyl-2-(1-methylethyl)-
HSDB 3427
EINECS 208-426-0
NSC 73976
BRN 1850838
UNII-2T13HF3266
NSC-73976
2T13HF3266
1-methyl,2-n-isopropylbenzene
25155-15-1
1-(1-methylethyl)-2-methylbenzene
4-05-00-01057 (Beilstein Handbook Reference)
1-Methyl-2-(1-methylethyl)-benzene
2-Isopropyltoluene 100 microg/mL in Acetonitrile
isopropyl toluene
cymene (ortho-)
o-Cymene, 98%
2-Methylisopropylbenzene
O-ISOPROPELTOLUENE
O-CYMENE [MI]
O-Mentha-1,3,5-triene
DTXSID1052165
CHEBI:89263
1-methyl-2-(propan-2-yl)benzene
NSC73976
MFCD00008888
AKOS015840505
UN 2046
BS-52939
1-Methyl-2-(1-methylethyl)benzene, 9CI
o-Cymene [UN2046] [Flammable liquid]
CS-0368263
NS00010825
T71005
Q27161449
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
Molweight134.22
LogP3.4
Atoms10
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
CHEBI-ID89263
Supernatural-IDSN0422011

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
Massbank-Links

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus FumigatusBrianSPME/GC-MSno
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaSerratia Proteamaculansn/an/ano
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaFusarium Culmorumwater agar supplied with artificial root exudatesGC/MS-Q-TOFno
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno
Kluyveromyces MarxianusSauce Meat during StorageSPME–GC–MSno
Klebsiella Oxytocatryptone soya broth (TSB) mediaTenax/GC/MSno