Results for:
PubChem ID: 7463

1-methyl-4-propan-2-ylbenzene

Mass-Spectra

Compound Details

Synonymous names
P-CYMENE
4-Isopropyltoluene
99-87-6
p-Isopropyltoluene
Dolcymene
Para-cymene
p-Cymol
Paracymene
Camphogen
p-Methylcumene
1-Isopropyl-4-methylbenzene
4-Cymene
2-p-Tolylpropane
Cymol
CYMENE
Benzene, 1-methyl-4-(1-methylethyl)-
p-Methylisopropylbenzene
Paracymol
1-Methyl-4-isopropylbenzene
p-Cimene
4-Isopropyl-1-methylbenzene
Cumene, p-methyl-
4-Methylisopropylbenzene
1-Methyl-4-(1-methylethyl)benzene
p-methyl cumene
p-Isopropylmethylbenzene
4-Methyl-1-isopropylbenzene
Cymene, p-
Benzene, 1-isopropyl-4-methyl-
Isopropyltoluene
1-methyl-4-(propan-2-yl)benzene
4-Isopropyltoluol
FEMA No. 2356
4-Isopropylbenzyl radical
4-methyl isopropylbenzene
4-Cymol
NSC 4162
1-methyl-4-propan-2-ylbenzene
HSDB 5128
Methyl-4-(1-methylethyl)benzene
4-methyl-1-(propan-2-yl)benzene
EINECS 202-796-7
UNII-1G1C8T1N7Q
1-isopropyl-4-methyl-Benzene
1G1C8T1N7Q
DTXSID3026645
CHEBI:28768
AI3-02272
NSC-4162
p-Mentha-1,3,5-triene
DTXCID006645
EC 202-796-7
1-Methyl-4-(1-methylethyl)-benzene
MFCD00008893
CYMENE (MART.)
CYMENE [MART.]
BENZENE,1-ISOPROPYL,4-METHYL P-CYMENE
4939-75-7
para cymene
CAS-99-87-6
isopropyltoluol
p-methyl-Cumene
4-lsopropyltoluene
MML
?4-Isopropyltoluene
p-Cymene, 99%
p-Cymene [UN2046] [Flammable liquid]
p-Cymene [UN2046] [Flammable liquid]
Carvacrol derivative, 8
p-Methylisopropyl benzene
P- Isopropylmethylbenzene
P-CYMENE [FHFI]
P-CYMENE [HSDB]
P-CYMENE [INCI]
P-CYMENE [FCC]
P-CYMENE [MI]
bmse000503
P-CYMENE [WHO-DD]
p-Cymene, analytical standard
1-Methyl-4-isopropyl benzene
p-Cymene, >=97%, FG
CHEMBL442915
NSC4162
BDBM248165
benzene, 1-methyl-4-methylethyl-
WLN: 1Y1 & R D1
1-(1-methylethyl)-4-methylbenzene
Tox21_201932
Tox21_300338
s5598
AKOS000121521
Benzene, 1-methyl-4(1-methylethyl)-
CCG-266123
LMPR0102090014
MCULE-1794861612
p-Isopropyltoluene, analytical standard
USEPA/OPP Pesticide Code: 122103
NCGC00247998-01
NCGC00247998-02
NCGC00254425-01
NCGC00259481-01
AC-34132
AS-11012
NS00005157
S0664
EN300-21455
C06575
Q284072
W-100013
p-Cymene, certified reference material, TraceCERT(R)
F8889-6466
Z104497772
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
Molweight134.22
LogP4.1
Atoms10
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids terpenes
CHEBI-ID28768
Supernatural-IDSN0124311

mVOC Specific Details

Boiling Point
DegreeReference
177.1 °C peer reviewed
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
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaMycobacterium TuberculosisNANAPhillips et al. 2007
EukaryotaFusarium CulmorumNASchmidt et al. 2018
EukaryotaAmanita OvoideaFranceBreheret et al. 1997
EukaryotaMycena RoseaFranceBreheret et al. 1997
EukaryotaTricholoma CaligatumFranceBreheret et al. 1997
EukaryotaPenicillium Roquefortin/aobtained fronm department of Biotechnology , Denmark Technical Universität at CopenhagenJelen 2003
EukaryotaTuber Magnatumn/aItalian geographical areas (Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)Gioacchini et al. 2008
ProkaryotaPseudomonas TolaasiinanaLo Cantore et al. 2015
EukaryotaPenicillium Polonicumnawater damaged buildings, BelgiumPolizzi et al. 2012
EukaryotaTrichoderma Atroviridenawater damaged buildings, BelgiumPolizzi et al. 2012
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Meyerozyma GuilliermondiiXiong et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaMycobacterium TuberculosisVersaTREKTD/GC-MSno
EukaryotaFusarium CulmorumKing`s B agarUPLC-MSno
EukaryotaAmanita Ovoideaforest soilsolvent extraction, headspace, GCMSno
EukaryotaMycena Roseaforest soilsolvent extraction, headspace, GCMSno
EukaryotaTricholoma Caligatumforest soilsolvent extraction, headspace, GCMSno
EukaryotaPenicillium Roqueforti wheat kernel mediumincubated at 20°C for 14 days, isolation by SPME with different fibresno
EukaryotaTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
ProkaryotaPseudomonas TolaasiiKBSPME-GCno
EukaryotaPenicillium Polonicummalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSno
EukaryotaTrichoderma Atroviridemalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno