Results for:
PubChem ID: 6629

2-hydroperoxypropan-2-ylbenzene

Mass-Spectra

Compound Details

Synonymous names
alpha,alpha-Dimethylbenzylhydroperoxide
Isopropylbenzene hydroperoxide
Kumenylhydroperoxid
Cumeenhydroperoxyde
cumenehydroperoxide
cumylhydroperoxide
Cumolhydroperoxide
Cumolhydroperoxid
alpha,alpha-Dimethylbenzyl hydroperoxide
Cumenyl hydroperoxide
CUMENE HYDROPEROXIDE
Cumyl hydroperoxide
Cument hydroperoxide
cumyl-hydroperoxide
alpha-Cumene hydroperoxide
YQHLDYVWEZKEOX-UHFFFAOYSA-N
alpha-Cumyl hydroperoxide
Hyperiz
Idroperossido di cumolo
Idroperossido di cumene
Hydroperoxyde de cumyle
7-Hydroperoxykumen
Hydroperoxyde de cumene
Hydroperoxide, alpha,alpha-dimethylbenzyl
Hydroperoxide de cumene
Kumenylhydroperoxid [Czech]
Percumyl H
Cumeenhydroperoxyde [Dutch]
AC1L1MYA
Cumolhydroperoxid [German]
7-Cumyl hydroperoxide
Hydroperoxide, alpha,alpha-dimethylbenzyl-
2-hydroperoxypropan-2-ylbenzene
.alpha.-Cumene hydroperoxide
2-hydroperoxy-2-phenylpropane
CHP-5
PG7JD54X4I
1-Methyl-1-phenylethyl hydroperoxide
.alpha.-Cumyl hydroperoxide
Idroperossido di cumene [Italian]
Idroperossido di cumolo [Italian]
KSC242S5N
Hydroperoxyde de cumyle [French]
SCHEMBL15251
2-phenylpropan-2-yl hydroperoxide
Hydroperoxyde de cumene [French]
UNII-PG7JD54X4I
Trigonox K 80
Trigonox K-95
HSDB 254
C2223
7-Hydroperoxykumen [Czech]
Hydroperoxide, 1-methyl-1-phenylethyl
Trigonox R 239A
RL05089
CHP-158
.alpha.,.alpha.-Dimethylbenzyl hydroperoxide
RCRA waste number U096
CCRIS 3801
Cumene hydroperoxide, technical grade, 80%
UN 2116
CHEMBL1518369
LS-1792
STL453641
DTXSID3024869
OR342390
OR001343
CHEBI:78673
DSSTox_CID_4869
ZINC8585911
AN-42174
Cumene hydroperoxide, technical, ~80% in cumene
SCHEMBL11210695
DSSTox_GSID_24869
Hydroperoxide, 1-methyl-1-phenylethyl-
Hydroperoxide, .alpha.,.alpha.-dimethylbenzyl
(1-hydroperoxy-1-methyl-ethyl)benzene
DSSTox_RID_77559
MFCD00002129
CCG-207896
RTR-033452
ST50824346
TR-033452
AKOS015841738
RCRA waste no. U096
BRN 1908117
80-15-9
I14-19803
Tox21_300283
CAS-80-15-9
NCGC00091748-03
NCGC00091748-01
NCGC00091748-02
NCGC00254045-01
EINECS 201-254-7
79568-78-8
MolPort-003-928-520
4-06-00-03221 (Beilstein Handbook Reference)
IUPAC name2-hydroperoxypropan-2-ylbenzene
SMILESCC(C)(C1=CC=CC=C1)OO
InchiInChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
FormulaC6H5C(CH3)2OOH
PubChem ID6629
Molweight152.193
LogP2.35
Atoms23
Bonds23
H-bond Acceptor2
H-bond Donor1
Chemical Classificationperoxides benzenoids

mVOC Specific Details

Volatilization
The Henry's Law constant for cumene hydroperoxide is estimated as 4.7X10-8 atm-cu m/mole(SRC) derived from its vapor pressure, 3.27X10-3 mm Hg(1), and water solubility, 1.39X10+4 mg/l(2). This Henry's Law constant indicates that cumene hydroperoxide is expected to be essentially nonvolatile(3). Cumene hydroperoxide is not expected to volatilize from dry soil surfaces based upon a vapor pressure of 3.27X10-3 mm Hg(1). It is expected to rapidly decompose in soil and water(4) and consequently attenuate volatilization to the atmosphere(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data. Amer Inst Chem Eng. NY, NY: Hemisphere Pub Corp 5 Vol (1989) (2) Yalkowsky SH, Dannenfelser RM; The AQUASOL dATAbASE of Aqueous Solubility. Fifth Ed, Tucson, AZ: Univ AZ, of Pharmacy (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Sanchez J et al; Kirk-Othmer Encycl Chem Technol. 4th. NY, NY: Wiley 18: 230-310 (1996)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for cumene hydroperoxide can be estimated to be 2300(SRC). According to a classification scheme(2), this estimated Koc value suggests that cumene hydroperoxide is expected to have slight mobility in soil. Hydroperoxides react with multivalent metal ions and other species ubiquitous in soil and are readily reduced to the corresponding alcohols(3). Therefore, it is expected to chemically degrade rapidly in soil and is not expected to travel long distances in soil or migrate to groundwater(SRC).
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Sanchez J et al; Kirk-Othmer Encycl Chem Technol. 4th. NY, NY: Wiley 18: 230-310 (1996)
Vapor Pressure
PressureReference
3.27X10-3 mm Hg @ 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Magnatumn/aItalian geographical areas ( Umbria, Piedmont, Emilia Romagna, Border region area between Emilia Romagna and Marche, Molise)Gioacchini et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)