Sec-Butylbenzene

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  • Identifiers

    CAS number
    135-98-8

    Molecular formula
    C10H14

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Herbal 55.67%
    Spicy 48.3%
    Green 42.71%
    Woody 41.96%
    Citrus 37.48%
    Fresh 37.17%
    Earthy 32.14%
    Terpenic 30.76%
    Sweet 27.32%
    Phenolic 25.74%

    Scent© AI

  • Properties

    XLogP3-AA
    4.2

    Molecular weight
    134.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • -82.7 °C

    Boiling point

    • 173.5 °C

    Flash point est.
    53.78 ˚C

    Flash point expt.

    • 126 °F (52 °C) closed cup

    Solubility expt.

    • In water, 17.6 mg/L @ 25 °C
    • Miscible with alcohol, ether, benzene

  • Synonyms

    • SEC-BUTYLBENZENE
    • 135-98-8
    • 2-Phenylbutane
    • (1-Methylpropyl)benzene
    • 1-sec-butylbenzene
    • Benzene, (1-methylpropyl)-
    • Benzene, sec-butyl-
    • Secondary butylbenzene
    • butan-2-ylbenzene
    • s-Butylbenzene
    • HSDB 7212
    • UNII-B70I0RSX3J
    • NSC 8466
    • EINECS 205-227-0
    • m-Ethylethylbenzene
    • B70I0RSX3J
    • BRN 1903902
    • DTXSID2022333
    • (Butan-2-yl)benzene
    • CHEBI:35097
    • AI3-00121
    • NSC-8466
    • BUTAN-2-YLBENZOL
    • BUTYLBENZENE, SEC-
    • .alpha.-methylpropylbenzene
    • SEC-BUTYLBENZENE [MI]
    • DTXCID902333
    • SEC-BUTYLBENZENE [HSDB]
    • 1-(sec-Butyl)-3-methylbenzene
    • (+/-)-SEC-BUTYLBENZENE
    • 2-05-00-00319 (Beilstein Handbook Reference)
    • UN 2709
    • secbutylbenzene
    • ec-Butylbenzene
    • 2Phenylbutane
    • 36383-15-0
    • 2-phenyl butane
    • sec-butyl benzene
    • Benzene, secbutyl
    • Sec-Butyl-Benzene
    • 3-sec-Butyltoluene
    • MFCD00009329
    • (1Methylpropyl)benzene
    • alpha-methylpropylbenzene
    • 1-methyl-propyl-benzene
    • Benzene, (1methylpropyl)
    • sec-Butylbenzene, >=99%
    • CHEMBL27516
    • NSC8466
    • WLN: 2Y1 & R
    • EINECS 270-126-0
    • Tox21_303828
    • sec-Butylbenzene, analytical standard
    • UN2709
    • AKOS000120879
    • AKOS022179304
    • NCGC00356966-01
    • CAS-135-98-8
    • DB-312361
    • B0714
    • NS00002836
    • S0663
    • EN300-20464
    • EC 270-126-0
    • N11903
    • Q27116415
    • F0001-0456
    • InChI=1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H
    • 205-227-0

  • Applications

    Sec-Butylbenzene (CAS 135-98-8) is an aromatic alkylbenzene used mainly as an intermediate: in Hock-type oxidation it is converted to the corresponding hydroperoxide and acid-cleaved to co-produce phenol and methyl ethyl ketone (MEK), making it an alternative or complement to the cumene route when MEK is a desired co-product; it also serves as a nonpolar solvent/diluent for resins, elastomers, coatings and inks; as a building block for derivatives such as sec-butylphenol, novolac/tackifier resins and certain antioxidants/stabilizers; and in R&D and analytics as a GC-MS reference/retention index standard, a probe for benzylic free-radical oxidation kinetics and zeolite catalysis, mechanistic studies of alkylation/oxidation, and environmental fate modeling of alkylbenzenes; in use, its volatility, flammability and inhalation hazards typical of aromatic solvents require adequate ventilation, appropriate PPE, and compliance with safety, storage and transport regulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1493.15
    methanol 497.19
    isopropanol 1370.63
    water 0.06
    ethyl acetate 2555.41
    n-propanol 1511.55
    acetone 2624.72
    n-butanol 1689.92
    acetonitrile 2648.39
    DMF 1405.9
    toluene 1833.38
    isobutanol 1134.11
    1,4-dioxane 4141.15
    methyl acetate 2120.87
    THF 4729.36
    2-butanone 2652.27
    n-pentanol 1010.74
    sec-butanol 1284.72
    n-hexane 1444.92
    ethylene glycol 60.17
    NMP 1141.84
    cyclohexane 1853.59
    DMSO 1474.75
    n-butyl acetate 5784.61
    n-octanol 850.4
    chloroform 4593.61
    n-propyl acetate 1774.11
    acetic acid 547.9
    dichloromethane 5941.77
    cyclohexanone 3450.73
    propylene glycol 124.38
    isopropyl acetate 1267.54
    DMAc 837.06
    2-ethoxyethanol 671.53
    isopentanol 1237.76
    n-heptane 2261.17
    ethyl formate 1452.34
    1,2-dichloroethane 4235.59
    n-hexanol 2901.88
    2-methoxyethanol 962.76
    isobutyl acetate 982.22
    tetrachloromethane 1159.13
    n-pentyl acetate 1291.53
    transcutol 2534.7
    n-heptanol 844.39
    ethylbenzene 917.92
    MIBK 1146.22
    2-propoxyethanol 2047.46
    tert-butanol 1492.07
    MTBE 2457.61
    2-butoxyethanol 770.82
    propionic acid 731.72
    o-xylene 753.05
    formic acid 41.73
    diethyl ether 4037.89
    m-xylene 955.61
    p-xylene 938.81
    chlorobenzene 1835.23
    dimethyl carbonate 413.06
    n-octane 544.66
    formamide 120.19
    cyclopentanone 3037.1
    2-pentanone 2243.56
    anisole 1191.65
    cyclopentyl methyl ether 2502.23
    gamma-butyrolactone 2470.86
    1-methoxy-2-propanol 868.22
    pyridine 3029.61
    3-pentanone 1823.92
    furfural 1299.13
    n-dodecane 267.29
    diethylene glycol 491.56
    diisopropyl ether 1061.93
    tert-amyl alcohol 1080.32
    acetylacetone 1367.5
    n-hexadecane 307.27
    acetophenone 765.35
    methyl propionate 1505.96
    isopentyl acetate 3460.35
    trichloroethylene 4680.57
    n-nonanol 692.2
    cyclohexanol 1519.87
    benzyl alcohol 502.17
    2-ethylhexanol 2211.0
    isooctanol 614.76
    dipropyl ether 4950.11
    1,2-dichlorobenzene 1307.72
    ethyl lactate 285.64
    propylene carbonate 1510.69
    n-methylformamide 627.45
    2-pentanol 1169.57
    n-pentane 1060.41
    1-propoxy-2-propanol 1979.61
    1-methoxy-2-propyl acetate 1826.81
    2-(2-methoxypropoxy) propanol 588.94
    mesitylene 607.17
    ε-caprolactone 2406.85
    p-cymene 887.74
    epichlorohydrin 3550.33
    1,1,1-trichloroethane 3430.29
    2-aminoethanol 184.33
    morpholine-4-carbaldehyde 1222.34
    sulfolane 1891.11
    2,2,4-trimethylpentane 295.33
    2-methyltetrahydrofuran 4177.75
    n-hexyl acetate 1625.63
    isooctane 299.93
    2-(2-butoxyethoxy)ethanol 879.05
    sec-butyl acetate 939.84
    tert-butyl acetate 1228.03
    decalin 498.43
    glycerin 118.98
    diglyme 1952.86
    acrylic acid 390.6
    isopropyl myristate 659.61
    n-butyric acid 1471.72
    acetyl acetate 941.51
    di(2-ethylhexyl) phthalate 348.47
    ethyl propionate 1326.58
    nitromethane 1167.22
    1,2-diethoxyethane 3295.99
    benzonitrile 1227.02
    trioctyl phosphate 327.51
    1-bromopropane 4319.72
    gamma-valerolactone 2364.68
    n-decanol 524.27
    triethyl phosphate 529.78
    4-methyl-2-pentanol 543.48
    propionitrile 2481.86
    vinylene carbonate 1185.37
    1,1,2-trichlorotrifluoroethane 776.08
    DMS 724.07
    cumene 512.16
    2-octanol 587.04
    2-hexanone 1981.68
    octyl acetate 759.98
    limonene 1659.98
    1,2-dimethoxyethane 2292.53
    ethyl orthosilicate 571.86
    tributyl phosphate 432.73
    diacetone alcohol 771.22
    N,N-dimethylaniline 623.23
    acrylonitrile 1793.17
    aniline 1030.01
    1,3-propanediol 428.23
    bromobenzene 2323.68
    dibromomethane 5163.11
    1,1,2,2-tetrachloroethane 3088.22
    2-methyl-cyclohexyl acetate 1091.78
    tetrabutyl urea 580.21
    diisobutyl methanol 918.88
    2-phenylethanol 959.33
    styrene 1193.91
    dioctyl adipate 677.07
    dimethyl sulfate 426.72
    ethyl butyrate 2909.77
    methyl lactate 250.14
    butyl lactate 511.81
    diethyl carbonate 1287.05
    propanediol butyl ether 452.97
    triethyl orthoformate 1354.55
    p-tert-butyltoluene 768.06
    methyl 4-tert-butylbenzoate 587.81
    morpholine 3870.36
    tert-butylamine 1261.94
    n-dodecanol 435.51
    dimethoxymethane 1449.35
    ethylene carbonate 1263.89
    cyrene 369.07
    2-ethoxyethyl acetate 1230.85
    2-ethylhexyl acetate 2967.64
    1,2,4-trichlorobenzene 1157.01
    4-methylpyridine 2767.57
    dibutyl ether 2589.78
    2,6-dimethyl-4-heptanol 918.88
    DEF 1879.45
    dimethyl isosorbide 1138.7
    tetrachloroethylene 1863.23
    eugenol 466.5
    triacetin 702.38
    span 80 592.01
    1,4-butanediol 155.42
    1,1-dichloroethane 4308.57
    2-methyl-1-pentanol 800.67
    methyl formate 560.44
    2-methyl-1-butanol 1167.41
    n-decane 482.32
    butyronitrile 3103.98
    3,7-dimethyl-1-octanol 801.7
    1-chlorooctane 1208.63
    1-chlorotetradecane 446.11
    n-nonane 610.55
    undecane 341.99
    tert-butylcyclohexane 456.67
    cyclooctane 676.53
    cyclopentanol 1257.73
    tetrahydropyran 5865.73
    tert-amyl methyl ether 1421.8
    2,5,8-trioxanonane 1051.84
    1-hexene 3195.1
    2-isopropoxyethanol 592.02
    2,2,2-trifluoroethanol 116.3
    methyl butyrate 1934.7

    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
Amomum tsao-ko (China) 1 Amomum tsao-ko Crevost et Lemarie, fam. Zingiberaceae 4.6%
Amomum villosum (China) 1a Amomum villosum Lour. var. xanthioides, fam. Zingiberaceae 0.5%