Hexylbenzene

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  • Identifiers

    CAS number
    1077-16-3

    Molecular formula
    C12H18

    SMILES
    CCCCCCC1=CC=CC=C1

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • Carbowax: 1532.0

  • Odor profile

    Sweet 41.73%
    Waxy 38.73%
    Fatty 35.07%
    Green 33.24%
    Gassy 32.71%
    Herbal 30.46%
    Oily 30.42%
    Citrus 24.96%
    Spicy 24.73%
    Earthy 24.67%

    Scent© AI

  • Properties

    XLogP3-AA
    5.5

    Molecular weight
    162.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    225°C

    Flash point est.
    88.54 ˚C

  • Synonyms

    • Hexylbenzene
    • 1-Phenylhexane
    • 1077-16-3
    • N-HEXYLBENZENE
    • Benzene, hexyl-
    • Hexane, 1-phenyl-
    • UNII-8E3D1A2BZP
    • 6-PHENYLHEXANE
    • EINECS 214-070-7
    • MFCD00009526
    • NSC 86141
    • NSC-86141
    • 8E3D1A2BZP
    • DTXSID8061476
    • 1phenylhexane
    • 1-hexylbenzene
    • 4-hexylbenzene
    • Benzene, hexyl
    • Hexane, 1phenyl
    • Hexylbenzene, 97%
    • Hexane, 1phenyl (8CI)
    • DTXCID0033091
    • CHEBI:88569
    • Hexylbenzene, analytical standard
    • BAA07716
    • NSC86141
    • CCG-40547
    • AKOS009031351
    • Hexylbenzene, purum, >=98.0% (GC)
    • AS-38216
    • DB-040780
    • CS-0196489
    • H0136
    • NS00023475
    • EN300-20866
    • Q24764675
    • 214-070-7
    • 3GZ

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4064.34
    methanol 2329.18
    isopropanol 3247.76
    water 0.01
    ethyl acetate 14759.71
    n-propanol 3924.21
    acetone 12054.22
    n-butanol 4392.57
    acetonitrile 6088.57
    DMF 4108.66
    toluene 5835.89
    isobutanol 2835.67
    1,4-dioxane 14801.38
    methyl acetate 7183.49
    THF 15740.26
    2-butanone 9949.6
    n-pentanol 2954.85
    sec-butanol 3458.78
    n-hexane 5610.46
    ethylene glycol 192.25
    NMP 2052.49
    cyclohexane 6012.16
    DMSO 5848.4
    n-butyl acetate 16483.05
    n-octanol 1174.73
    chloroform 11059.29
    n-propyl acetate 7072.95
    acetic acid 1413.39
    dichloromethane 14113.02
    cyclohexanone 9822.63
    propylene glycol 400.98
    isopropyl acetate 8029.88
    DMAc 2804.21
    2-ethoxyethanol 2930.06
    isopentanol 4109.49
    n-heptane 3450.83
    ethyl formate 2901.0
    1,2-dichloroethane 14970.47
    n-hexanol 5959.68
    2-methoxyethanol 4366.75
    isobutyl acetate 3887.97
    tetrachloromethane 2068.74
    n-pentyl acetate 3219.41
    transcutol 14108.32
    n-heptanol 1218.32
    ethylbenzene 2434.49
    MIBK 5244.01
    2-propoxyethanol 6091.1
    tert-butanol 5147.09
    MTBE 13797.25
    2-butoxyethanol 1843.79
    propionic acid 1725.87
    o-xylene 1939.78
    formic acid 135.1
    diethyl ether 26485.48
    m-xylene 2505.21
    p-xylene 2166.44
    chlorobenzene 4397.65
    dimethyl carbonate 1458.07
    n-octane 788.57
    formamide 344.44
    cyclopentanone 7131.82
    2-pentanone 10449.35
    anisole 3844.2
    cyclopentyl methyl ether 9091.21
    gamma-butyrolactone 4894.77
    1-methoxy-2-propanol 3577.49
    pyridine 9773.14
    3-pentanone 7722.68
    furfural 3021.33
    n-dodecane 319.33
    diethylene glycol 1768.38
    diisopropyl ether 6323.6
    tert-amyl alcohol 3770.57
    acetylacetone 7130.38
    n-hexadecane 393.55
    acetophenone 2087.23
    methyl propionate 6457.16
    isopentyl acetate 10837.34
    trichloroethylene 13872.03
    n-nonanol 1060.59
    cyclohexanol 3505.59
    benzyl alcohol 1438.65
    2-ethylhexanol 4579.47
    isooctanol 1055.54
    dipropyl ether 18267.75
    1,2-dichlorobenzene 2923.48
    ethyl lactate 823.16
    propylene carbonate 2862.36
    n-methylformamide 1436.28
    2-pentanol 3699.53
    n-pentane 3289.05
    1-propoxy-2-propanol 5795.75
    1-methoxy-2-propyl acetate 7407.8
    2-(2-methoxypropoxy) propanol 1545.2
    mesitylene 1561.55
    ε-caprolactone 6492.63
    p-cymene 1524.96
    epichlorohydrin 10140.38
    1,1,1-trichloroethane 9829.8
    2-aminoethanol 621.22
    morpholine-4-carbaldehyde 3878.79
    sulfolane 4493.0
    2,2,4-trimethylpentane 817.06
    2-methyltetrahydrofuran 13774.22
    n-hexyl acetate 3690.91
    isooctane 833.9
    2-(2-butoxyethoxy)ethanol 2670.15
    sec-butyl acetate 4497.88
    tert-butyl acetate 7162.44
    decalin 1479.35
    glycerin 409.2
    diglyme 6480.92
    acrylic acid 913.04
    isopropyl myristate 1426.01
    n-butyric acid 4511.82
    acetyl acetate 4557.87
    di(2-ethylhexyl) phthalate 645.24
    ethyl propionate 5839.87
    nitromethane 3536.67
    1,2-diethoxyethane 17619.83
    benzonitrile 2389.33
    trioctyl phosphate 553.14
    1-bromopropane 14091.88
    gamma-valerolactone 6386.78
    n-decanol 781.66
    triethyl phosphate 1456.79
    4-methyl-2-pentanol 1866.13
    propionitrile 5708.74
    vinylene carbonate 2083.69
    1,1,2-trichlorotrifluoroethane 2872.14
    DMS 2230.56
    cumene 1213.54
    2-octanol 801.52
    2-hexanone 7006.78
    octyl acetate 1452.39
    limonene 3415.02
    1,2-dimethoxyethane 10100.97
    ethyl orthosilicate 1707.35
    tributyl phosphate 901.43
    diacetone alcohol 3326.12
    N,N-dimethylaniline 1772.52
    acrylonitrile 4132.16
    aniline 3316.62
    1,3-propanediol 1383.63
    bromobenzene 5874.85
    dibromomethane 11846.44
    1,1,2,2-tetrachloroethane 10881.02
    2-methyl-cyclohexyl acetate 2921.9
    tetrabutyl urea 1155.59
    diisobutyl methanol 2363.63
    2-phenylethanol 2323.33
    styrene 3591.54
    dioctyl adipate 1507.96
    dimethyl sulfate 1434.02
    ethyl butyrate 10162.86
    methyl lactate 831.59
    butyl lactate 1236.3
    diethyl carbonate 4200.27
    propanediol butyl ether 943.29
    triethyl orthoformate 4511.11
    p-tert-butyltoluene 1404.89
    methyl 4-tert-butylbenzoate 1099.11
    morpholine 14214.34
    tert-butylamine 4655.07
    n-dodecanol 633.5
    dimethoxymethane 7159.41
    ethylene carbonate 2543.95
    cyrene 762.33
    2-ethoxyethyl acetate 4133.54
    2-ethylhexyl acetate 8587.52
    1,2,4-trichlorobenzene 2840.72
    4-methylpyridine 8542.09
    dibutyl ether 8910.02
    2,6-dimethyl-4-heptanol 2363.63
    DEF 7848.56
    dimethyl isosorbide 2858.13
    tetrachloroethylene 6535.97
    eugenol 919.79
    triacetin 1884.02
    span 80 1350.47
    1,4-butanediol 427.66
    1,1-dichloroethane 12280.58
    2-methyl-1-pentanol 2826.07
    methyl formate 1169.21
    2-methyl-1-butanol 3397.93
    n-decane 698.96
    butyronitrile 7702.42
    3,7-dimethyl-1-octanol 1762.34
    1-chlorooctane 2075.76
    1-chlorotetradecane 681.29
    n-nonane 876.68
    undecane 446.71
    tert-butylcyclohexane 1295.61
    cyclooctane 1945.41
    cyclopentanol 2291.84
    tetrahydropyran 21918.73
    tert-amyl methyl ether 7415.4
    2,5,8-trioxanonane 3034.61
    1-hexene 12326.59
    2-isopropoxyethanol 2416.73
    2,2,2-trifluoroethanol 218.83
    methyl butyrate 7214.42

    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
Ferula elaeochytris fruit Ferula elaeochytris Korovin, fam. Apiaceae (Umbelliferae) 0.6%