Dimethylbenzyl carbinyl hexanoate

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  • Identifiers

    CAS number
    891781-90-1

    Molecular formula
    C16H24O2

    SMILES
    CCCCCC(=O)OC(C)(C)CC1=CC=CC=C1

  • Odor profile

    Fragrance
    Floral 67.15%
    Herbal 64.88%
    Fruity 62.82%
    Green 46.94%
    Rose 45.13%
    Sweet 41.16%
    Honey 38.29%
    Spicy 36.76%
    Balsamic 35.19%
    Animal 29.34%

     

    Flavor
    Green 67.49%
    Sweet 63.3%
    Fruity 55.38%
    Floral 53.6%
    Rose 51.3%
    Bitter 42.83%
    Waxy 40.91%
    Tropical 39.11%
    Herbal 38.09%
    Honey 34.72%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    7.81 (neutral)

    Molecular weight
    248.36 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    300°C

    Flash point

    • 136.38 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water; soluble in oils
    • Soluble (in ethanol)

  • Synonyms

    • Dimethylbenzyl carbinyl hexanoate
    • FEMA No. 4404
    • UNII-DQA6X1461S
    • DQA6X1461S
    • 2-Methyl-1-phenylpropan-2-yl hexanoate
    • Hexanoic acid, 1,1-dimethyl-2-phenylethyl ester
    • alpha,alpha-Dimethyl phenethyl hexanoate
    • Dimethylbenzyl carbinyl hexanoate [FIFH]
    • 891781-90-1
    • DTXSID70237563
    • 1,1-DIMETHYL-2-PHENYLETHYL HEXANOATE
    • DIMETHYLBENZYL CARBINYL HEXANOATE [FHFI]
    • Dimethylbenzyl carbinyl hexanoate (FIFH)
    • DTXCID20160054
    • CHEBI:138770
    • 2-methyl-1-phenyl-2-propanyl hexanoate
    • .ALPHA.,.ALPHA.-DIMETHYL PHENETHYL HEXANOATE
    • .ALPHA.,.ALPHA.- DIMETHYL PHENETHYL HEXANOATE
    • Q27276537

  • Applications

    Dimethylbenzyl carbinyl hexanoate (CAS 891781-90-1) is primarily used as an aroma ingredient in perfumery and cosmetics, contributing floral/fruit notes and, in some formulations, acting as a fixative to help scents linger. It is also found in household fragrance products such as air fresheners and laundry care items as a fragrance component. In industrial manufacturing, it may be evaluated as a fragrance ingredient and occasional fixative in fragrance formulations. It can serve as an intermediate in fragrance synthesis and related scent applications, depending on formulation requirements and regulatory constraints. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2745.47
    methanol 3446.11
    isopropanol 1937.21
    water 0.83
    ethyl acetate 1995.41
    n-propanol 2109.89
    acetone 3246.19
    n-butanol 1985.22
    acetonitrile 1587.08
    DMF 3435.57
    toluene 977.32
    isobutanol 1770.54
    1,4-dioxane 2683.25
    methyl acetate 1602.5
    THF 3669.41
    2-butanone 2053.91
    n-pentanol 1394.3
    sec-butanol 1717.86
    n-hexane 524.56
    ethylene glycol 294.04
    NMP 2678.93
    cyclohexane 675.9
    DMSO 2404.82
    n-butyl acetate 1724.33
    n-octanol 665.71
    chloroform 5314.04
    n-propyl acetate 1109.43
    acetic acid 1678.1
    dichloromethane 4405.39
    cyclohexanone 3665.65
    propylene glycol 557.15
    isopropyl acetate 1392.99
    DMAc 2722.04
    2-ethoxyethanol 1038.34
    isopentanol 1761.22
    n-heptane 201.77
    ethyl formate 1123.52
    1,2-dichloroethane 3123.98
    n-hexanol 1831.79
    2-methoxyethanol 1881.21
    isobutyl acetate 845.35
    tetrachloromethane 550.76
    n-pentyl acetate 917.53
    transcutol 3503.96
    n-heptanol 564.2
    ethylbenzene 593.53
    MIBK 1253.06
    2-propoxyethanol 1938.01
    tert-butanol 1909.14
    MTBE 2032.23
    2-butoxyethanol 829.04
    propionic acid 1392.95
    o-xylene 586.14
    formic acid 434.81
    diethyl ether 2338.07
    m-xylene 707.49
    p-xylene 753.19
    chlorobenzene 1453.78
    dimethyl carbonate 642.37
    n-octane 86.52
    formamide 505.19
    cyclopentanone 2760.91
    2-pentanone 2009.62
    anisole 961.24
    cyclopentyl methyl ether 2061.32
    gamma-butyrolactone 2658.34
    1-methoxy-2-propanol 1524.02
    pyridine 1925.06
    3-pentanone 1458.16
    furfural 1789.48
    n-dodecane 68.43
    diethylene glycol 961.75
    diisopropyl ether 683.18
    tert-amyl alcohol 1665.02
    acetylacetone 1755.15
    n-hexadecane 79.87
    acetophenone 856.52
    methyl propionate 1451.77
    isopentyl acetate 1474.83
    trichloroethylene 4555.05
    n-nonanol 538.39
    cyclohexanol 1919.53
    benzyl alcohol 755.34
    2-ethylhexanol 897.14
    isooctanol 448.03
    dipropyl ether 1069.95
    1,2-dichlorobenzene 1240.68
    ethyl lactate 414.45
    propylene carbonate 1667.12
    n-methylformamide 1231.3
    2-pentanol 1373.04
    n-pentane 342.65
    1-propoxy-2-propanol 1302.15
    1-methoxy-2-propyl acetate 1249.89
    2-(2-methoxypropoxy) propanol 768.96
    mesitylene 438.37
    ε-caprolactone 2514.95
    p-cymene 311.43
    epichlorohydrin 2961.11
    1,1,1-trichloroethane 2354.52
    2-aminoethanol 735.29
    morpholine-4-carbaldehyde 2244.5
    sulfolane 2708.06
    2,2,4-trimethylpentane 149.04
    2-methyltetrahydrofuran 2873.66
    n-hexyl acetate 1422.27
    isooctane 116.6
    2-(2-butoxyethoxy)ethanol 1093.47
    sec-butyl acetate 806.24
    tert-butyl acetate 1326.38
    decalin 265.12
    glycerin 545.91
    diglyme 1785.33
    acrylic acid 906.03
    isopropyl myristate 469.24
    n-butyric acid 2242.23
    acetyl acetate 1106.5
    di(2-ethylhexyl) phthalate 429.98
    ethyl propionate 939.55
    nitromethane 2164.2
    1,2-diethoxyethane 1380.94
    benzonitrile 998.47
    trioctyl phosphate 313.98
    1-bromopropane 2127.53
    gamma-valerolactone 3059.86
    n-decanol 377.96
    triethyl phosphate 368.24
    4-methyl-2-pentanol 717.06
    propionitrile 1262.54
    vinylene carbonate 1456.6
    1,1,2-trichlorotrifluoroethane 1704.77
    DMS 939.05
    cumene 409.15
    2-octanol 413.34
    2-hexanone 1343.18
    octyl acetate 619.15
    limonene 605.33
    1,2-dimethoxyethane 2043.34
    ethyl orthosilicate 367.19
    tributyl phosphate 432.83
    diacetone alcohol 1169.69
    N,N-dimethylaniline 655.28
    acrylonitrile 1196.51
    aniline 1011.01
    1,3-propanediol 1018.86
    bromobenzene 1590.08
    dibromomethane 3273.74
    1,1,2,2-tetrachloroethane 3944.61
    2-methyl-cyclohexyl acetate 768.71
    tetrabutyl urea 567.1
    diisobutyl methanol 402.62
    2-phenylethanol 864.83
    styrene 736.08
    dioctyl adipate 649.19
    dimethyl sulfate 891.01
    ethyl butyrate 926.39
    methyl lactate 610.41
    butyl lactate 656.57
    diethyl carbonate 555.92
    propanediol butyl ether 813.59
    triethyl orthoformate 591.14
    p-tert-butyltoluene 292.79
    methyl 4-tert-butylbenzoate 732.98
    morpholine 3109.93
    tert-butylamine 1288.78
    n-dodecanol 289.09
    dimethoxymethane 1905.21
    ethylene carbonate 1389.23
    cyrene 664.0
    2-ethoxyethyl acetate 1026.02
    2-ethylhexyl acetate 1114.28
    1,2,4-trichlorobenzene 1306.54
    4-methylpyridine 2088.17
    dibutyl ether 973.06
    2,6-dimethyl-4-heptanol 402.62
    DEF 2085.34
    dimethyl isosorbide 1236.37
    tetrachloroethylene 2332.16
    eugenol 640.48
    triacetin 975.26
    span 80 751.18
    1,4-butanediol 477.65
    1,1-dichloroethane 2828.95
    2-methyl-1-pentanol 1213.5
    methyl formate 991.52
    2-methyl-1-butanol 1668.45
    n-decane 129.18
    butyronitrile 1752.28
    3,7-dimethyl-1-octanol 607.96
    1-chlorooctane 567.88
    1-chlorotetradecane 204.11
    n-nonane 140.01
    undecane 88.73
    tert-butylcyclohexane 232.48
    cyclooctane 173.2
    cyclopentanol 1714.19
    tetrahydropyran 3704.62
    tert-amyl methyl ether 1367.9
    2,5,8-trioxanonane 1191.7
    1-hexene 1471.58
    2-isopropoxyethanol 845.35
    2,2,2-trifluoroethanol 481.37
    methyl butyrate 1326.79

    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