Heptylbenzene

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  • Identifiers

    CAS number
    1078-71-3

    Molecular formula
    C13H20

    SMILES
    CCCCCCCC1=CC=CC=C1

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Waxy 48.18%
    Sweet 38.27%
    Fatty 37.72%
    Oily 32.78%
    Gassy 29.99%
    Green 28.75%
    Herbal 26.42%
    Spicy 23.65%
    Metallic 23.27%
    Earthy 21.96%

     

    Flavor
    Alkane 33.44%
    Waxy 29.6%
    Gasoline 21.73%
    Green 21.37%
    Green bean 20.72%
    Tar 20.61%
    Incense 20.46%
    Fresh 20.46%
    Tarry 20.45%
    Grapefruit peel 20.27%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    6.1

    pKa est.
    8.13 (weak base)

    Molecular weight
    176.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    244°C

    Flash point

    • 100.43 ˚C est.

  • Synonyms

    • Heptylbenzene
    • 1078-71-3
    • 1-PHENYLHEPTANE
    • n-Heptylbenzene
    • Benzene, heptyl-
    • 1-heptylbenzene
    • Heptane, 1-phenyl-
    • phenylheptane
    • Heptane, 1(or 7)-phenyl-
    • UNII-12UC21C7SN
    • 12UC21C7SN
    • EINECS 214-084-3
    • NSC 97413
    • NSC-97413
    • DTXSID3061477
    • Heptane, phenyl-
    • heptyl-benzene
    • 1Phenylheptane
    • Benzene, heptyl
    • Heptane, 1phenyl
    • NSC97413
    • MFCD00009545
    • 1-Phenylheptane, 98%
    • Heptane, 1(or 7)phenyl
    • Heptane, 1phenyl (8CI)
    • Heptane, 1-phenyl-(8CI)
    • DTXCID5033094
    • CHEBI:88592
    • AKOS015890295
    • BS-42394
    • DB-040795
    • CS-0128904
    • H0046
    • NS00023481
    • F21475
    • Q27160481
    • 214-084-3

  • Applications

    Heptylbenzene (CAS 1078-71-3) is a nonpolar aromatic hydrocarbon (alkylbenzene) that serves primarily as a solvent and as an intermediate in organic synthesis. In industrial practice it is evaluated as a nonpolar solvent for coatings, inks, and adhesives, and for cleaning formulations; it may also function as a carrier or processing aid in polymer and plastics processing; in the fragrance and cosmetics sector it can serve as a solvent or as a component in fragrance formulations; and it is often used as an intermediate for the synthesis of other specialty aromatic chemicals, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2891.73
    methanol 1315.93
    isopropanol 2411.41
    water 0.0
    ethyl acetate 11031.36
    n-propanol 2805.19
    acetone 7713.99
    n-butanol 3244.92
    acetonitrile 3621.39
    DMF 2295.8
    toluene 5065.32
    isobutanol 2073.39
    1,4-dioxane 11219.74
    methyl acetate 4938.13
    THF 13355.99
    2-butanone 7390.38
    n-pentanol 2331.77
    sec-butanol 2697.83
    n-hexane 5177.82
    ethylene glycol 95.17
    NMP 1392.69
    cyclohexane 5883.49
    DMSO 3910.5
    n-butyl acetate 14833.78
    n-octanol 1035.71
    chloroform 9128.09
    n-propyl acetate 6177.1
    acetic acid 835.19
    dichloromethane 12829.21
    cyclohexanone 7979.05
    propylene glycol 247.43
    isopropyl acetate 6572.27
    DMAc 1894.4
    2-ethoxyethanol 2214.35
    isopentanol 3098.51
    n-heptane 3913.0
    ethyl formate 2044.46
    1,2-dichloroethane 12359.75
    n-hexanol 4918.54
    2-methoxyethanol 2920.59
    isobutyl acetate 3451.35
    tetrachloromethane 1709.79
    n-pentyl acetate 2987.33
    transcutol 11624.45
    n-heptanol 1075.24
    ethylbenzene 2261.14
    MIBK 4583.82
    2-propoxyethanol 4873.14
    tert-butanol 3802.43
    MTBE 11496.11
    2-butoxyethanol 1500.7
    propionic acid 1100.18
    o-xylene 1763.4
    formic acid 61.27
    diethyl ether 21140.48
    m-xylene 2331.73
    p-xylene 1933.74
    chlorobenzene 3591.71
    dimethyl carbonate 908.86
    n-octane 873.57
    formamide 161.55
    cyclopentanone 5573.34
    2-pentanone 8294.73
    anisole 3272.25
    cyclopentyl methyl ether 8012.72
    gamma-butyrolactone 3701.3
    1-methoxy-2-propanol 2650.79
    pyridine 7371.24
    3-pentanone 5931.79
    furfural 2096.03
    n-dodecane 337.83
    diethylene glycol 1173.53
    diisopropyl ether 5586.41
    tert-amyl alcohol 3081.9
    acetylacetone 5326.77
    n-hexadecane 418.73
    acetophenone 1803.96
    methyl propionate 4679.55
    isopentyl acetate 10119.27
    trichloroethylene 11138.27
    n-nonanol 970.86
    cyclohexanol 2894.82
    benzyl alcohol 1116.01
    2-ethylhexanol 4297.37
    isooctanol 970.21
    dipropyl ether 17616.47
    1,2-dichlorobenzene 2460.66
    ethyl lactate 664.93
    propylene carbonate 2284.99
    n-methylformamide 779.41
    2-pentanol 3050.05
    n-pentane 2971.93
    1-propoxy-2-propanol 5191.15
    1-methoxy-2-propyl acetate 6317.07
    2-(2-methoxypropoxy) propanol 1332.64
    mesitylene 1449.19
    ε-caprolactone 5367.52
    p-cymene 1539.53
    epichlorohydrin 8587.34
    1,1,1-trichloroethane 8404.47
    2-aminoethanol 356.71
    morpholine-4-carbaldehyde 2634.77
    sulfolane 3445.54
    2,2,4-trimethylpentane 736.49
    2-methyltetrahydrofuran 12429.22
    n-hexyl acetate 3374.26
    isooctane 781.91
    2-(2-butoxyethoxy)ethanol 2252.3
    sec-butyl acetate 4120.54
    tert-butyl acetate 6276.38
    decalin 1439.01
    glycerin 237.63
    diglyme 5415.97
    acrylic acid 508.64
    isopropyl myristate 1408.77
    n-butyric acid 3198.95
    acetyl acetate 3390.61
    di(2-ethylhexyl) phthalate 578.99
    ethyl propionate 4995.88
    nitromethane 1992.15
    1,2-diethoxyethane 16403.56
    benzonitrile 1863.44
    trioctyl phosphate 500.45
    1-bromopropane 12851.89
    gamma-valerolactone 4980.97
    n-decanol 736.29
    triethyl phosphate 1386.99
    4-methyl-2-pentanol 1599.13
    propionitrile 3824.89
    vinylene carbonate 1548.58
    1,1,2-trichlorotrifluoroethane 1984.27
    DMS 1740.36
    cumene 1109.41
    2-octanol 749.55
    2-hexanone 6192.15
    octyl acetate 1386.67
    limonene 3577.6
    1,2-dimethoxyethane 7960.72
    ethyl orthosilicate 1652.11
    tributyl phosphate 808.14
    diacetone alcohol 2804.87
    N,N-dimethylaniline 1542.58
    acrylonitrile 2612.45
    aniline 2478.9
    1,3-propanediol 901.79
    bromobenzene 4921.89
    dibromomethane 10705.32
    1,1,2,2-tetrachloroethane 9103.34
    2-methyl-cyclohexyl acetate 2851.81
    tetrabutyl urea 1040.31
    diisobutyl methanol 2298.42
    2-phenylethanol 1876.32
    styrene 3165.49
    dioctyl adipate 1419.23
    dimethyl sulfate 939.93
    ethyl butyrate 9848.97
    methyl lactate 567.33
    butyl lactate 1050.37
    diethyl carbonate 3858.19
    propanediol butyl ether 728.59
    triethyl orthoformate 4367.89
    p-tert-butyltoluene 1408.92
    methyl 4-tert-butylbenzoate 996.86
    morpholine 11316.8
    tert-butylamine 3660.4
    n-dodecanol 608.04
    dimethoxymethane 4941.04
    ethylene carbonate 1907.25
    cyrene 631.61
    2-ethoxyethyl acetate 3655.48
    2-ethylhexyl acetate 8253.82
    1,2,4-trichlorobenzene 2373.94
    4-methylpyridine 6512.43
    dibutyl ether 8877.27
    2,6-dimethyl-4-heptanol 2298.42
    DEF 5615.32
    dimethyl isosorbide 2552.89
    tetrachloroethylene 5088.09
    eugenol 792.46
    triacetin 1675.9
    span 80 1135.02
    1,4-butanediol 276.36
    1,1-dichloroethane 10459.22
    2-methyl-1-pentanol 2294.32
    methyl formate 638.83
    2-methyl-1-butanol 2591.88
    n-decane 765.83
    butyronitrile 5689.63
    3,7-dimethyl-1-octanol 1670.59
    1-chlorooctane 2167.51
    1-chlorotetradecane 681.99
    n-nonane 962.26
    undecane 474.05
    tert-butylcyclohexane 1216.59
    cyclooctane 1942.82
    cyclopentanol 1875.65
    tetrahydropyran 19127.71
    tert-amyl methyl ether 6457.45
    2,5,8-trioxanonane 2669.1
    1-hexene 11385.8
    2-isopropoxyethanol 1929.89
    2,2,2-trifluoroethanol 120.99
    methyl butyrate 6171.6

    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