Cumene

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  • Identifiers

    CAS number
    98-82-8

    Molecular formula
    C9H12

    SMILES
    CC(C)C1=CC=CC=C1

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 927.5
    • Carbowax: 1265.0

  • Odor profile

    Spicy 59.75%
    Herbal 59.09%
    Woody 56.76%
    Green 47.9%
    Fresh 47.66%
    Citrus 44.17%
    Terpenic 42.25%
    Earthy 36.72%
    Phenolic 31.71%
    Sweet 30.63%

    Scent© AI

    Odor threshold>

    • Odor Threshold Low: 0.008 [mmHg]. Odor Threshold High: 0.13 [mmHg]. Detection odor threshold from AIHA (mean = 0.032 ppm)
    • Human odor perception: 0.06 mg/cu m= 0.012 ppm.
    • Detection of cumene in air 0.008 ppm.
    • Recognition of cumene in air 0.047 ppm.

  • Properties

    XLogP3-AA
    3.7

    Molecular weight
    120.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -140.9 °F (USCG, 1999)
    • -96.0 °C
    • -96.9 °C
    • -96 °C
    • -141 °F

    Boiling point

    • 306.3 °F at 760 mmHg (USCG, 1999)
    • 152.4 °C
    • 152.00 to 153.00 °C. @ 760.00 mm Hg
    • 152 °C
    • 306 °F

    Flash point est.
    38.95 ˚C

    Flash point expt.

    • 96 °F (USCG, 1999)
    • 39 °C
    • 102 °F (39 °C) (Closed cup)
    • 31 °C c.c.
    • 96 °F

    Solubility expt.

    • Insoluble (NIOSH, 2024)
    • In water, 61.3 mg/L at 25 °C
    • In water, 50 mg/L at 20 °C
    • Miscible with ethanol, ethyl ether, acetone, benzene, petroleum ether, carbon tetrachloride
    • Soluble in many organic solvents
    • 0.0613 mg/mL at 25 °C
    • Solubility in water, g/l at 20 °C: 0.2 (very poor)
    • Insoluble

  • Synonyms

    • 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
    • EINECS 202-704-5
    • UNII-8Q54S3XE7K
    • Benzene, isopropyl-
    • 8Q54S3XE7K
    • CCRIS 9455
    • Propane, 2-phenyl-
    • DTXSID1021827
    • CHEBI:34656
    • AI3-04630
    • NSC-8776
    • MFCD00008881
    • DTXCID101827
    • EC 202-704-5
    • 101316-43-2
    • CUMENE (IARC)
    • CUMENE [IARC]
    • CUMENE (USP-RS)
    • CUMENE [USP-RS]
    • Cumeen [Dutch]
    • Phenol bottoms
    • Isopropylbenzeen [Dutch]
    • isopropyl-benzene
    • 2-Fenilpropano [Italian]
    • 2-Fenyl-propaan [Dutch]
    • Isopropyl-benzol [German]
    • Isopropilbenzene [Italian]
    • 2-Phenyl propane
    • 4-isopropylbenzene
    • (1-methylethyl)-benzene
    • Benzene, 1-methylethyl-
    • UN1918
    • RCRA waste no. U055
    • cumen
    • (1-methylethyl)benzene (cumene)
    • 2-phenyl-propane
    • I-Propyl-Benzene
    • Benzene, i-propyl-
    • Propane-2-yl-benzene
    • 1-Methylethyl-Benzene
    • Benzene,isopropyl cumol
    • Cumene, 98%
    • Isopropyl-benzol(german)
    • 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
    • BENZENE,ISOPROPYL CUMOL
    • NSC8776
    • WLN: 1Y1 & R
    • HMS3039J15
    • EAA01954
    • Tox21_202503
    • STL282733
    • AKOS000269066
    • UN 1918
    • CAS-98-82-8
    • MSK000664-1000M
    • NCGC00091155-01
    • NCGC00260052-01
    • 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
    • Isopropylbenzene Solution in Methanol, 1000ug/mL
    • Q410107
    • 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
    • 202-704-5

  • Applications

    Cumene (isopropylbenzene, CAS 98-82-8) is used predominantly as the feedstock oxidized to cumene hydroperoxide in the cumene process to make phenol and acetone, also yielding alpha-methylstyrene and underpinning downstream production of bisphenol A, phenolic resins, and polycarbonates; in addition, it sees smaller-scale use as a high-boiling solvent for paints, lacquers, enamels, resins and adhesives, as an occasionally used fuel-blending component, and as an intermediate for synthesizing other alkylbenzene derivatives, with stringent handling required due to its flammability and respiratory irritation/toxicity hazards.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 725.57
    methanol 412.24
    isopropanol 683.77
    water 0.11
    ethyl acetate 1804.45
    n-propanol 765.72
    acetone 1906.56
    n-butanol 894.38
    acetonitrile 1600.74
    DMF 1173.61
    toluene 1124.96
    isobutanol 634.04
    1,4-dioxane 3079.38
    methyl acetate 1478.5
    THF 3835.32
    2-butanone 1745.85
    n-pentanol 642.53
    sec-butanol 738.45
    n-hexane 1355.83
    ethylene glycol 49.99
    NMP 1374.43
    cyclohexane 1047.75
    DMSO 1146.81
    n-butyl acetate 3117.5
    n-octanol 583.01
    chloroform 3054.97
    n-propyl acetate 1330.5
    acetic acid 340.23
    dichloromethane 2966.88
    cyclohexanone 2424.26
    propylene glycol 104.84
    isopropyl acetate 1043.69
    DMAc 787.65
    2-ethoxyethanol 556.75
    isopentanol 799.96
    n-heptane 988.01
    ethyl formate 798.02
    1,2-dichloroethane 2423.24
    n-hexanol 1496.18
    2-methoxyethanol 708.64
    isobutyl acetate 876.77
    tetrachloromethane 801.53
    n-pentyl acetate 846.35
    transcutol 1863.59
    n-heptanol 551.77
    ethylbenzene 637.88
    MIBK 983.3
    2-propoxyethanol 1445.29
    tert-butanol 1010.89
    MTBE 1885.64
    2-butoxyethanol 620.98
    propionic acid 486.65
    o-xylene 546.34
    formic acid 38.38
    diethyl ether 2749.41
    m-xylene 672.09
    p-xylene 689.42
    chlorobenzene 1180.72
    dimethyl carbonate 399.01
    n-octane 310.92
    formamide 92.33
    cyclopentanone 2469.91
    2-pentanone 1573.93
    anisole 956.43
    cyclopentyl methyl ether 2141.4
    gamma-butyrolactone 2121.23
    1-methoxy-2-propanol 721.83
    pyridine 1770.71
    3-pentanone 1381.34
    furfural 1177.73
    n-dodecane 175.88
    diethylene glycol 445.41
    diisopropyl ether 903.67
    tert-amyl alcohol 797.23
    acetylacetone 1225.23
    n-hexadecane 205.41
    acetophenone 630.12
    methyl propionate 1130.64
    isopentyl acetate 1928.0
    trichloroethylene 2842.25
    n-nonanol 492.86
    cyclohexanol 965.19
    benzyl alcohol 399.62
    2-ethylhexanol 1163.7
    isooctanol 462.28
    dipropyl ether 2791.31
    1,2-dichlorobenzene 899.23
    ethyl lactate 289.03
    propylene carbonate 1217.25
    n-methylformamide 439.0
    2-pentanol 740.3
    n-pentane 706.48
    1-propoxy-2-propanol 1273.08
    1-methoxy-2-propyl acetate 1251.11
    2-(2-methoxypropoxy) propanol 522.03
    mesitylene 465.4
    ε-caprolactone 1862.14
    p-cymene 467.94
    epichlorohydrin 2609.63
    1,1,1-trichloroethane 2411.55
    2-aminoethanol 144.95
    morpholine-4-carbaldehyde 1325.66
    sulfolane 1997.51
    2,2,4-trimethylpentane 239.94
    2-methyltetrahydrofuran 3126.62
    n-hexyl acetate 1124.09
    isooctane 245.56
    2-(2-butoxyethoxy)ethanol 776.92
    sec-butyl acetate 810.99
    tert-butyl acetate 1172.15
    decalin 403.53
    glycerin 118.75
    diglyme 1493.82
    acrylic acid 298.97
    isopropyl myristate 546.71
    n-butyric acid 961.92
    acetyl acetate 779.53
    di(2-ethylhexyl) phthalate 278.81
    ethyl propionate 1088.19
    nitromethane 911.15
    1,2-diethoxyethane 1981.58
    benzonitrile 778.68
    trioctyl phosphate 267.71
    1-bromopropane 2289.53
    gamma-valerolactone 2114.46
    n-decanol 397.44
    triethyl phosphate 395.49
    4-methyl-2-pentanol 450.35
    propionitrile 1454.35
    vinylene carbonate 927.47
    1,1,2-trichlorotrifluoroethane 760.87
    DMS 620.24
    cumene 392.87
    2-octanol 425.91
    2-hexanone 1484.08
    octyl acetate 617.68
    limonene 879.74
    1,2-dimethoxyethane 1789.03
    ethyl orthosilicate 424.7
    tributyl phosphate 362.04
    diacetone alcohol 767.97
    N,N-dimethylaniline 556.25
    acrylonitrile 1156.91
    aniline 735.13
    1,3-propanediol 298.91
    bromobenzene 1488.76
    dibromomethane 2534.09
    1,1,2,2-tetrachloroethane 2268.04
    2-methyl-cyclohexyl acetate 860.02
    tetrabutyl urea 460.48
    diisobutyl methanol 586.14
    2-phenylethanol 670.8
    styrene 813.64
    dioctyl adipate 537.86
    dimethyl sulfate 512.7
    ethyl butyrate 1766.07
    methyl lactate 271.44
    butyl lactate 409.9
    diethyl carbonate 812.41
    propanediol butyl ether 401.51
    triethyl orthoformate 896.07
    p-tert-butyltoluene 445.27
    methyl 4-tert-butylbenzoate 529.29
    morpholine 2729.26
    tert-butylamine 814.44
    n-dodecanol 336.29
    dimethoxymethane 1187.63
    ethylene carbonate 954.82
    cyrene 409.06
    2-ethoxyethyl acetate 826.27
    2-ethylhexyl acetate 1658.5
    1,2,4-trichlorobenzene 926.67
    4-methylpyridine 1769.65
    dibutyl ether 1688.29
    2,6-dimethyl-4-heptanol 586.14
    DEF 1467.58
    dimethyl isosorbide 1024.53
    tetrachloroethylene 1364.03
    eugenol 444.13
    triacetin 571.06
    span 80 509.06
    1,4-butanediol 129.19
    1,1-dichloroethane 2510.43
    2-methyl-1-pentanol 595.87
    methyl formate 415.08
    2-methyl-1-butanol 754.98
    n-decane 305.63
    butyronitrile 1629.92
    3,7-dimethyl-1-octanol 604.52
    1-chlorooctane 818.9
    1-chlorotetradecane 323.6
    n-nonane 372.27
    undecane 223.92
    tert-butylcyclohexane 404.34
    cyclooctane 466.3
    cyclopentanol 884.21
    tetrahydropyran 3667.9
    tert-amyl methyl ether 1235.75
    2,5,8-trioxanonane 890.63
    1-hexene 2282.97
    2-isopropoxyethanol 527.96
    2,2,2-trifluoroethanol 104.64
    methyl butyrate 1444.63

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction

Botanical

Name CAS Botanical Proportion
Cedarleaf 5 8000-27-9 Thuja occidentalis L., fam. Taxodiaceae 0.72%
Celery plant 8015-90-5 Apium graveolens L. var. dulce, fam. Apiaceae (Umbelliferae) 0.01%
Eucalyptus camaldulensis (Nigeria) 1 Eucalyptus camaldulensis Dehn., var. catharine, fam. Myrtaceae 0.7%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.09%
Eucalyptus globulus (Pakistan) 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.05%
Argyranthemum adauctum ssp. adauctum Argyranthemum adauctum ssp.adauctum Humphries, fam.Asteraceae (Compositae) 0.01%