Benzene, (3-octylundecyl)-

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  • Identifiers

    CAS number
    5637-96-7

    Molecular formula
    C25H44

    SMILES
    CCCCCCCCC(CCCCCCCC)CCC1=CC=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Waxy 74.89%
    Fatty 46.44%
    Oily 40.31%
    Sweet 20.62%
    Fishy 20.39%
    Odorless 19.71%
    Balsamic 19.42%
    Meaty 18.45%
    Burnt 18.04%
    Gassy 16.4%

     

    Flavor
    Alkane 40.14%
    Waxy 38.39%
    Mild 23.37%
    Bland 22.11%
    Delicate 21.13%
    Slightly waxy 20.71%
    Diterpene 19.76%
    Low 19.47%
    Incense 19.26%
    Oriental 19.01%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    11.6

    pKa est.
    7.85 (neutral)

    Molecular weight
    344.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    415°C

    Flash point

    • 177.92 ˚C est.

  • Synonyms

    • Benzene, (3-octylundecyl)-
    • DTXSID80309927
    • RefChem:1078208
    • DTXCID00261053
    • Heptadecane, 9-phenethyl-
    • (3-Octylundecyl)benzene
    • 5637-96-7
    • 9-(2-Phenylethyl)heptadecane
    • 9-(2'-Phenylethyl)heptadecane
    • NSC219879
    • 9-phenethyl-heptadecane
    • (3-Octylundecyl)benzene #
    • SCHEMBL28615324
    • NSC-219879
    • NS00126887
    • 5637-96-7

  • Applications

    Benzene, (3-octylundecyl)- (CAS 5637-96-7) is used as a non-polar solvent and processing aid in industrial manufacturing, notably in coatings, inks, and adhesives; it functions as an intermediate in organic synthesis for specialty chemicals and polymers; it may serve as a fragrance component or carrier in perfumery formulations; it can be employed as a solvent or diluent in household cleaning products and related formulations; and it may be utilized as a processing solvent in plastics and polymer formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 212.08
    methanol 62.54
    isopropanol 273.52
    water 0.0
    ethyl acetate 2418.85
    n-propanol 316.01
    acetone 1704.64
    n-butanol 491.41
    acetonitrile 210.04
    DMF 651.58
    toluene 1218.79
    isobutanol 329.55
    1,4-dioxane 2384.93
    methyl acetate 988.0
    THF 5080.85
    2-butanone 1716.4
    n-pentanol 304.01
    sec-butanol 396.87
    n-hexane 777.26
    ethylene glycol 3.52
    NMP 1248.56
    cyclohexane 2886.2
    DMSO 797.32
    n-butyl acetate 3736.7
    n-octanol 298.43
    chloroform 3221.18
    n-propyl acetate 2040.48
    acetic acid 135.22
    dichloromethane 3955.45
    cyclohexanone 3633.88
    propylene glycol 17.29
    isopropyl acetate 2377.02
    DMAc 1156.5
    2-ethoxyethanol 369.05
    isopentanol 642.28
    n-heptane 1398.9
    ethyl formate 505.03
    1,2-dichloroethane 3613.57
    n-hexanol 496.01
    2-methoxyethanol 408.38
    isobutyl acetate 1569.31
    tetrachloromethane 1098.19
    n-pentyl acetate 2001.34
    transcutol 2911.07
    n-heptanol 322.13
    ethylbenzene 646.69
    MIBK 1861.23
    2-propoxyethanol 680.83
    tert-butanol 632.03
    MTBE 2774.99
    2-butoxyethanol 536.33
    propionic acid 199.81
    o-xylene 788.58
    formic acid 7.68
    diethyl ether 3361.37
    m-xylene 787.2
    p-xylene 856.53
    chlorobenzene 1325.86
    dimethyl carbonate 344.4
    n-octane 330.83
    formamide 22.15
    cyclopentanone 3015.2
    2-pentanone 2314.54
    anisole 1091.94
    cyclopentyl methyl ether 3356.5
    gamma-butyrolactone 2139.27
    1-methoxy-2-propanol 512.52
    pyridine 1618.09
    3-pentanone 2004.64
    furfural 964.85
    n-dodecane 114.64
    diethylene glycol 125.45
    diisopropyl ether 1622.91
    tert-amyl alcohol 639.03
    acetylacetone 2243.15
    n-hexadecane 147.16
    acetophenone 1000.97
    methyl propionate 1239.49
    isopentyl acetate 3454.95
    trichloroethylene 3935.62
    n-nonanol 357.13
    cyclohexanol 907.01
    benzyl alcohol 316.16
    2-ethylhexanol 857.8
    isooctanol 430.46
    dipropyl ether 4956.79
    1,2-dichlorobenzene 1374.26
    ethyl lactate 305.51
    propylene carbonate 1334.28
    n-methylformamide 137.71
    2-pentanol 541.53
    n-pentane 539.32
    1-propoxy-2-propanol 1078.85
    1-methoxy-2-propyl acetate 2572.91
    2-(2-methoxypropoxy) propanol 583.99
    mesitylene 672.94
    ε-caprolactone 2630.38
    p-cymene 760.42
    epichlorohydrin 2854.63
    1,1,1-trichloroethane 4053.4
    2-aminoethanol 22.8
    morpholine-4-carbaldehyde 1115.34
    sulfolane 2343.99
    2,2,4-trimethylpentane 324.54
    2-methyltetrahydrofuran 4079.97
    n-hexyl acetate 1651.87
    isooctane 258.48
    2-(2-butoxyethoxy)ethanol 787.63
    sec-butyl acetate 1915.5
    tert-butyl acetate 3335.81
    decalin 622.81
    glycerin 26.0
    diglyme 2451.26
    acrylic acid 92.88
    isopropyl myristate 867.41
    n-butyric acid 843.88
    acetyl acetate 1265.64
    di(2-ethylhexyl) phthalate 329.28
    ethyl propionate 1911.71
    nitromethane 417.9
    1,2-diethoxyethane 4196.77
    benzonitrile 495.1
    trioctyl phosphate 300.54
    1-bromopropane 3182.87
    gamma-valerolactone 2585.17
    n-decanol 252.95
    triethyl phosphate 1031.29
    4-methyl-2-pentanol 442.63
    propionitrile 395.45
    vinylene carbonate 757.63
    1,1,2-trichlorotrifluoroethane 885.06
    DMS 902.69
    cumene 485.44
    2-octanol 317.98
    2-hexanone 1724.27
    octyl acetate 824.23
    limonene 1654.5
    1,2-dimethoxyethane 2012.07
    ethyl orthosilicate 1170.99
    tributyl phosphate 441.29
    diacetone alcohol 1293.12
    N,N-dimethylaniline 777.35
    acrylonitrile 246.45
    aniline 609.62
    1,3-propanediol 106.17
    bromobenzene 1901.87
    dibromomethane 2901.06
    1,1,2,2-tetrachloroethane 3876.77
    2-methyl-cyclohexyl acetate 1781.42
    tetrabutyl urea 655.93
    diisobutyl methanol 849.98
    2-phenylethanol 420.02
    styrene 790.02
    dioctyl adipate 995.14
    dimethyl sulfate 561.12
    ethyl butyrate 3908.91
    methyl lactate 205.42
    butyl lactate 678.17
    diethyl carbonate 1747.64
    propanediol butyl ether 240.14
    triethyl orthoformate 2742.98
    p-tert-butyltoluene 738.49
    methyl 4-tert-butylbenzoate 998.51
    morpholine 2420.71
    tert-butylamine 579.28
    n-dodecanol 205.31
    dimethoxymethane 1220.28
    ethylene carbonate 970.81
    cyrene 412.83
    2-ethoxyethyl acetate 2009.64
    2-ethylhexyl acetate 3082.81
    1,2,4-trichlorobenzene 1423.02
    4-methylpyridine 1681.63
    dibutyl ether 2777.5
    2,6-dimethyl-4-heptanol 849.98
    DEF 2120.92
    dimethyl isosorbide 1632.1
    tetrachloroethylene 2144.15
    eugenol 483.65
    triacetin 1311.65
    span 80 529.1
    1,4-butanediol 32.52
    1,1-dichloroethane 2942.57
    2-methyl-1-pentanol 450.44
    methyl formate 132.31
    2-methyl-1-butanol 507.02
    n-decane 290.33
    butyronitrile 728.9
    3,7-dimethyl-1-octanol 578.44
    1-chlorooctane 835.87
    1-chlorotetradecane 287.84
    n-nonane 313.26
    undecane 167.95
    tert-butylcyclohexane 481.12
    cyclooctane 860.57
    cyclopentanol 589.54
    tetrahydropyran 5321.94
    tert-amyl methyl ether 1885.79
    2,5,8-trioxanonane 1249.57
    1-hexene 1274.33
    2-isopropoxyethanol 427.11
    2,2,2-trifluoroethanol 50.94
    methyl butyrate 2262.89

    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