Results for:
PubChem ID: 7406

Cumene

Compound Details

Synonymous names
CUMENE
Isopropylbenzene
98-82-8
2-Phenylpropane
(1-Methylethyl)benzene
Cumol
Benzene, (1-methylethyl)-
Isopropylbenzol
Cumeen
Isopropilbenzene
Isopropylbenzeen
2-Fenilpropano
2-Fenyl-propaan
Isopropyl-benzol
Benzene, isopropyl
Propane, 2-phenyl
(propan-2-yl)benzene
Propan-2-ylbenzene
RCRA waste number U055
i-propylbenzene
(Methylethyl)benzene
NSC 8776
Isopropylbenzen
HSDB 172
ISOPROPYL BENZENE
isopropyl-benzene
EINECS 202-704-5
UNII-8Q54S3XE7K
Benzene, isopropyl-
8Q54S3XE7K
CCRIS 9455
Propane, 2-phenyl-
DTXSID1021827
CHEBI:34656
AI3-04630
NSC-8776
MFCD00008881
68333-89-1
DTXCID101827
EC 202-704-5
101316-43-2
CUMENE (IARC)
CUMENE [IARC]
CUMENE (USP-RS)
CUMENE [USP-RS]
Cumeen [Dutch]
Phenol bottoms
Isopropylbenzeen [Dutch]
Benzene-1,2,3,4,5-d5,6-[1-(methyl-d3)ethyl-1,2,2,2-d4]-
2-Fenilpropano [Italian]
2-Fenyl-propaan [Dutch]
Isopropyl-benzol [German]
Isopropilbenzene [Italian]
2-Phenyl propane
4-isopropylbenzene
Benzene, 1-methylethyl-
UN1918
RCRA waste no. U055
cumen
(1-methylethyl)benzene (cumene)
2-phenyl-propane
I-Propyl-Benzene
Benzene, i-propyl-
68411-37-0
Propane-2-yl-benzene
1-Methylethyl-Benzene
Benzene,isopropyl cumol
Cumene, 98%
Isopropyl-benzol(german)
(1-methylethyl)-benzene
CUMENE [HSDB]
CUMENE [MI]
Iso-propylbenzene (cumene)
1-Methylethylbenzene, 9CI
Cumene, analytical standard
Isopropylbenzene [UN1918] [Flammable liquid]
CUMENE (CUMENE HYDROPEROXIDE (80-15-9))
MLS002454396
BIDD:ER0700
CHEMBL1398949
ISOPROPYLBENZENE (CUMENE)
BENZENE,ISOPROPYL CUMOL
DTXSID80168470
NSC8776
WLN: 1Y1 & R
HMS3039J15
Tox21_202503
STL282733
AKOS000269066
MCULE-3652295432
UN 1918
CAS-98-82-8
NCGC00091155-01
NCGC00260052-01
68936-98-1
SMR001372007
Cumene, PESTANAL(R), analytical standard
Isopropylbenzene 10 microg/mL in Methanol
DB-370622
Isopropylbenzene 100 microg/mL in Methanol
NS00005736
S0652
EN300-19973
Isopropylbenzene [UN1918] [Flammable liquid]
A858512
Q410107
J-520110
J-660071
F0001-2320
Cumene, United States Pharmacopeia (USP) Reference Standard
InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H
Cumene, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC namecumene
SMILESCC(C)C1=CC=CC=C1
InchiInChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
FormulaC9H12
PubChem ID7406
Molweight120.19
LogP3.7
Atoms9
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
CHEBI-ID34656
Supernatural-IDSN0336932

mVOC Specific Details

Boiling Point
DegreeReference
152.4 °C peer reviewed
Volatilization
The Henry's Law constant for isopropylbenzene is 1.15X10-2 atm-cu m/mole(1). This Henry's Law constant indicates that isopropylbenzene 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 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 days(SRC). Isopropylbenzene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Isopropylbenzene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 4.5 mm Hg(3).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of isopropylbenzene can be estimated to be 700(SRC). According to a classification scheme(2), this estimated Koc value suggests that isopropylbenzene is expected to have low mobility in soil. A Kd value of 0.374 was reported for isopropylbenzene added at 113.1 ug/L to an anaerobic microcosm using aquifer material from Canada Forces Base Borden(3).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANADavis et al. 2020
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaLB brothSPME/GCxGC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno