Benzeneacetic acid, 3,7-dimethyloctyl ester

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  • Identifiers

    CAS number
    67874-77-5

    Molecular formula
    C18H28O2

    SMILES
    CC(C)CCCC(C)CCOC(=O)CC1=CC=CC=C1

  • Odor profile

    Floral 87.79%
    Rose 73.19%
    Sweet 55.47%
    Honey 52.6%
    Waxy 50.71%
    Green 44.77%
    Balsamic 44.1%
    Lily 41.16%
    Herbal 39.03%
    Muguet 35.31%

    Scent© AI

  • Properties

    XLogP3-AA
    6.0

    pKa est.
    7.39 (neutral)

    Molecular weight
    276.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    332°C

    Flash point est.
    142.45 ˚C

  • Synonyms

    • 3,7-Dimethyloctyl phenylacetate
    • 67874-77-5
    • 3,7-dimethyloctyl 2-phenylacetate
    • Benzeneacetic acid, 3,7-dimethyloctyl ester
    • 3,7-Dimethyloctanyl phenylacetate
    • EINECS 267-505-8
    • DTXSID50886992
    • ZLNHKBABSKKKMS-UHFFFAOYSA-N
    • DTXCID201026308
    • NS00055801

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3516.85
    methanol 3027.75
    isopropanol 2194.88
    water 0.22
    ethyl acetate 2617.23
    n-propanol 2373.36
    acetone 3059.42
    n-butanol 1758.39
    acetonitrile 1683.77
    DMF 1610.52
    toluene 677.07
    isobutanol 1331.54
    1,4-dioxane 2837.22
    methyl acetate 1556.12
    THF 3485.63
    2-butanone 2031.96
    n-pentanol 1111.61
    sec-butanol 1472.92
    n-hexane 112.06
    ethylene glycol 104.58
    NMP 1154.52
    cyclohexane 254.31
    DMSO 2137.45
    n-butyl acetate 1478.32
    n-octanol 270.32
    chloroform 3905.27
    n-propyl acetate 1422.69
    acetic acid 1212.3
    dichloromethane 4133.46
    cyclohexanone 2621.48
    propylene glycol 354.8
    isopropyl acetate 1363.63
    DMAc 1349.64
    2-ethoxyethanol 1350.49
    isopentanol 1241.23
    n-heptane 56.81
    ethyl formate 1053.74
    1,2-dichloroethane 2892.21
    n-hexanol 950.89
    2-methoxyethanol 2168.3
    isobutyl acetate 802.5
    tetrachloromethane 361.28
    n-pentyl acetate 686.05
    transcutol 4028.23
    n-heptanol 320.52
    ethylbenzene 346.14
    MIBK 925.22
    2-propoxyethanol 1424.02
    tert-butanol 1547.3
    MTBE 1612.88
    2-butoxyethanol 690.83
    propionic acid 940.38
    o-xylene 350.99
    formic acid 226.9
    diethyl ether 2167.29
    m-xylene 415.03
    p-xylene 463.28
    chlorobenzene 1026.33
    dimethyl carbonate 315.91
    n-octane 22.05
    formamide 487.66
    cyclopentanone 2181.58
    2-pentanone 1802.74
    anisole 754.73
    cyclopentyl methyl ether 1312.04
    gamma-butyrolactone 2041.31
    1-methoxy-2-propanol 1586.45
    pyridine 1908.98
    3-pentanone 1038.16
    furfural 1374.4
    n-dodecane 16.93
    diethylene glycol 665.56
    diisopropyl ether 418.65
    tert-amyl alcohol 1087.29
    acetylacetone 1599.52
    n-hexadecane 20.6
    acetophenone 670.78
    methyl propionate 1261.22
    isopentyl acetate 1203.49
    trichloroethylene 4032.11
    n-nonanol 240.58
    cyclohexanol 1250.38
    benzyl alcohol 599.61
    2-ethylhexanol 502.02
    isooctanol 269.66
    dipropyl ether 785.42
    1,2-dichlorobenzene 835.59
    ethyl lactate 383.17
    propylene carbonate 1148.47
    n-methylformamide 977.9
    2-pentanol 999.03
    n-pentane 72.96
    1-propoxy-2-propanol 1085.8
    1-methoxy-2-propyl acetate 1092.11
    2-(2-methoxypropoxy) propanol 572.46
    mesitylene 245.59
    ε-caprolactone 1819.61
    p-cymene 193.69
    epichlorohydrin 2964.77
    1,1,1-trichloroethane 1890.72
    2-aminoethanol 545.94
    morpholine-4-carbaldehyde 1402.5
    sulfolane 1781.69
    2,2,4-trimethylpentane 48.9
    2-methyltetrahydrofuran 2407.07
    n-hexyl acetate 797.55
    isooctane 38.12
    2-(2-butoxyethoxy)ethanol 928.84
    sec-butyl acetate 866.56
    tert-butyl acetate 1092.55
    decalin 93.09
    glycerin 303.36
    diglyme 1890.52
    acrylic acid 535.88
    isopropyl myristate 261.0
    n-butyric acid 1998.46
    acetyl acetate 1016.71
    di(2-ethylhexyl) phthalate 237.0
    ethyl propionate 987.24
    nitromethane 2058.63
    1,2-diethoxyethane 1501.69
    benzonitrile 791.21
    trioctyl phosphate 162.18
    1-bromopropane 1577.02
    gamma-valerolactone 2822.04
    n-decanol 163.82
    triethyl phosphate 287.13
    4-methyl-2-pentanol 457.43
    propionitrile 1179.01
    vinylene carbonate 969.97
    1,1,2-trichlorotrifluoroethane 1304.03
    DMS 542.73
    cumene 227.41
    2-octanol 206.47
    2-hexanone 1286.44
    octyl acetate 323.16
    limonene 333.11
    1,2-dimethoxyethane 2187.2
    ethyl orthosilicate 290.82
    tributyl phosphate 231.08
    diacetone alcohol 1001.83
    N,N-dimethylaniline 412.65
    acrylonitrile 1042.9
    aniline 822.94
    1,3-propanediol 1024.33
    bromobenzene 1052.74
    dibromomethane 2508.6
    1,1,2,2-tetrachloroethane 3298.06
    2-methyl-cyclohexyl acetate 576.95
    tetrabutyl urea 284.33
    diisobutyl methanol 256.83
    2-phenylethanol 588.53
    styrene 463.84
    dioctyl adipate 408.83
    dimethyl sulfate 420.32
    ethyl butyrate 979.76
    methyl lactate 405.2
    butyl lactate 476.17
    diethyl carbonate 527.65
    propanediol butyl ether 517.45
    triethyl orthoformate 540.88
    p-tert-butyltoluene 180.81
    methyl 4-tert-butylbenzoate 486.27
    morpholine 3806.04
    tert-butylamine 848.01
    n-dodecanol 120.29
    dimethoxymethane 1442.94
    ethylene carbonate 979.69
    cyrene 448.77
    2-ethoxyethyl acetate 925.45
    2-ethylhexyl acetate 858.92
    1,2,4-trichlorobenzene 912.12
    4-methylpyridine 1771.58
    dibutyl ether 575.28
    2,6-dimethyl-4-heptanol 256.83
    DEF 1475.61
    dimethyl isosorbide 939.87
    tetrachloroethylene 1857.58
    eugenol 474.02
    triacetin 663.37
    span 80 492.37
    1,4-butanediol 323.51
    1,1-dichloroethane 2647.16
    2-methyl-1-pentanol 860.06
    methyl formate 612.83
    2-methyl-1-butanol 1073.58
    n-decane 32.64
    butyronitrile 1490.85
    3,7-dimethyl-1-octanol 313.25
    1-chlorooctane 213.59
    1-chlorotetradecane 72.48
    n-nonane 31.75
    undecane 22.22
    tert-butylcyclohexane 80.99
    cyclooctane 50.17
    cyclopentanol 1019.56
    tetrahydropyran 3714.09
    tert-amyl methyl ether 830.02
    2,5,8-trioxanonane 1094.19
    1-hexene 654.0
    2-isopropoxyethanol 866.12
    2,2,2-trifluoroethanol 246.38
    methyl butyrate 1490.92

    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