Benzeneethanol, alpha,alpha-dimethyl-, 1-propanoate

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  • Identifiers

    CAS number
    67785-77-7

    Molecular formula
    C13H18O2

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

  • Odor profile

    Fragrance
    Fruity 89.97%
    Floral 84.4%
    Sweet 62.89%
    Green 61.4%
    Rose 50.32%
    Jasmin 45.65%
    Fresh 45.61%
    Herbal 43.97%
    Honey 43.15%
    Spicy 39.33%

     

    Flavor
    Floral 68.44%
    Bitter 68.4%
    Sweet 61.11%
    Green 58.81%
    Rose 55.93%
    Fruity 53.11%
    Tropical 38.83%
    Citrus 38.12%
    Herbal 37.15%
    Honey 34.48%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    8.09 (weak base)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    249°C

    Flash point

    • 115.36 ˚C est.

  • Synonyms

    • Benzylisopropyl propionate
    • 67785-77-7
    • dimethyl benzyl carbinyl propionate
    • Dimethylbenzylcarbinyl propionate
    • EINECS 267-072-5
    • (2-methyl-1-phenylpropan-2-yl) propanoate
    • alpha,alpha-Dimethylbenzeneethanol, propionate
    • Benzeneethanol, alpha,alpha-dimethyl-, propanoate
    • Propanoic acid, 1,1-dimethyl-2-phenylethyl ester
    • Phenethyl alcohol, alpha,alpha-dimethyl-, propionate
    • Propanoic acid, (3-phenyl-2-methyl-2-propyl) ester
    • Benzeneethanol, .alpha.,.alpha.-dimethyl-, propanoate
    • DTXSID90867326
    • Benzene ethanol, alpha,alpha-dimethyl-, propanoate
    • Benzeneethanol, alpha,alpha-dimethyl-, 1-propanoate
    • Benzeneethanol, .alpha.,.alpha.-dimethyl-, 1-propanoate
    • benzylisopropyl propanoate
    • alpha,alpha-Dimethylphenethyl propionate
    • SCHEMBL872678
    • DTXCID40815519
    • 1,1-Dimethyl-2-phenylethyl propionate
    • 1,1-Dimethyl-2-phenylethyl propionate #
    • DB-369870
    • NS00012264
    • Q63392131
    • Phenethyl alcohol, .alpha.,.alpha.-dimethyl-, propionate

  • Applications

    Benzeneethanol, alpha,alpha-dimethyl-, 1-propanoate (CAS 67785-77-7) is primarily used as a fragrance ingredient and odorant in perfumery and cosmetics, with potential to act as a fragrance fixative in some formulations; it is also considered a light solvent and processing aid in personal care and household products. In industry, this compound serves as a useful intermediate for the synthesis of fragrance esters and related aromatic compounds, and is sometimes used as a plasticizer or processing aid in plastics, coatings, and inks. In coatings/inks and in polymers/plastics, it may be used as a fragrance additive or processing component and, in specialty formulations, as an intermediate for further chemical synthesis. Additional applications include use in cleaning products and household products as a fragrance/odorant component, with actual use depending on regulatory limits and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1238.21
    methanol 1748.51
    isopropanol 1130.31
    water 2.9
    ethyl acetate 1243.82
    n-propanol 1175.03
    acetone 2085.9
    n-butanol 1214.31
    acetonitrile 1190.03
    DMF 2377.33
    toluene 694.12
    isobutanol 1093.1
    1,4-dioxane 1816.04
    methyl acetate 1293.13
    THF 2228.16
    2-butanone 1453.83
    n-pentanol 901.02
    sec-butanol 1067.73
    n-hexane 513.56
    ethylene glycol 252.6
    NMP 1950.58
    cyclohexane 418.62
    DMSO 1474.49
    n-butyl acetate 889.13
    n-octanol 578.16
    chloroform 3895.84
    n-propyl acetate 677.62
    acetic acid 1189.13
    dichloromethane 2872.35
    cyclohexanone 2124.38
    propylene glycol 401.39
    isopropyl acetate 864.27
    DMAc 2239.41
    2-ethoxyethanol 770.19
    isopentanol 1113.02
    n-heptane 159.37
    ethyl formate 739.11
    1,2-dichloroethane 1824.84
    n-hexanol 1285.75
    2-methoxyethanol 1221.04
    isobutyl acetate 540.38
    tetrachloromethane 442.32
    n-pentyl acetate 579.29
    transcutol 2044.14
    n-heptanol 408.9
    ethylbenzene 522.94
    MIBK 846.75
    2-propoxyethanol 1299.96
    tert-butanol 1411.1
    MTBE 1478.71
    2-butoxyethanol 554.1
    propionic acid 1014.25
    o-xylene 493.22
    formic acid 363.22
    diethyl ether 1532.31
    m-xylene 574.72
    p-xylene 603.62
    chlorobenzene 994.86
    dimethyl carbonate 539.95
    n-octane 80.46
    formamide 359.3
    cyclopentanone 1921.05
    2-pentanone 1353.02
    anisole 757.58
    cyclopentyl methyl ether 1468.91
    gamma-butyrolactone 1888.16
    1-methoxy-2-propanol 1080.21
    pyridine 1124.01
    3-pentanone 1128.93
    furfural 1290.07
    n-dodecane 61.72
    diethylene glycol 785.09
    diisopropyl ether 506.18
    tert-amyl alcohol 1169.28
    acetylacetone 1217.58
    n-hexadecane 70.41
    acetophenone 661.34
    methyl propionate 1091.2
    isopentyl acetate 807.86
    trichloroethylene 2838.26
    n-nonanol 453.92
    cyclohexanol 1270.31
    benzyl alcohol 598.68
    2-ethylhexanol 597.33
    isooctanol 329.82
    dipropyl ether 672.4
    1,2-dichlorobenzene 840.59
    ethyl lactate 345.79
    propylene carbonate 1118.18
    n-methylformamide 882.48
    2-pentanol 899.18
    n-pentane 298.33
    1-propoxy-2-propanol 818.87
    1-methoxy-2-propyl acetate 821.51
    2-(2-methoxypropoxy) propanol 576.81
    mesitylene 362.07
    ε-caprolactone 1631.04
    p-cymene 230.31
    epichlorohydrin 1835.25
    1,1,1-trichloroethane 1704.03
    2-aminoethanol 483.81
    morpholine-4-carbaldehyde 1678.57
    sulfolane 1946.53
    2,2,4-trimethylpentane 125.15
    2-methyltetrahydrofuran 1811.9
    n-hexyl acetate 1049.26
    isooctane 96.47
    2-(2-butoxyethoxy)ethanol 773.96
    sec-butyl acetate 517.97
    tert-butyl acetate 891.04
    decalin 216.07
    glycerin 503.73
    diglyme 1231.55
    acrylic acid 765.54
    isopropyl myristate 328.54
    n-butyric acid 1287.53
    acetyl acetate 821.9
    di(2-ethylhexyl) phthalate 314.56
    ethyl propionate 661.04
    nitromethane 1616.59
    1,2-diethoxyethane 786.05
    benzonitrile 769.75
    trioctyl phosphate 233.9
    1-bromopropane 1405.02
    gamma-valerolactone 1999.29
    n-decanol 315.16
    triethyl phosphate 272.31
    4-methyl-2-pentanol 488.07
    propionitrile 963.82
    vinylene carbonate 1016.67
    1,1,2-trichlorotrifluoroethane 1232.3
    DMS 767.31
    cumene 346.11
    2-octanol 346.11
    2-hexanone 920.66
    octyl acetate 440.27
    limonene 404.23
    1,2-dimethoxyethane 1465.29
    ethyl orthosilicate 264.63
    tributyl phosphate 319.81
    diacetone alcohol 838.54
    N,N-dimethylaniline 538.55
    acrylonitrile 965.47
    aniline 745.12
    1,3-propanediol 673.43
    bromobenzene 1040.03
    dibromomethane 2125.81
    1,1,2,2-tetrachloroethane 2642.76
    2-methyl-cyclohexyl acetate 506.92
    tetrabutyl urea 407.82
    diisobutyl methanol 260.0
    2-phenylethanol 640.29
    styrene 597.46
    dioctyl adipate 452.03
    dimethyl sulfate 830.61
    ethyl butyrate 548.91
    methyl lactate 512.87
    butyl lactate 454.78
    diethyl carbonate 382.04
    propanediol butyl ether 661.89
    triethyl orthoformate 377.55
    p-tert-butyltoluene 233.34
    methyl 4-tert-butylbenzoate 552.7
    morpholine 1861.36
    tert-butylamine 945.88
    n-dodecanol 232.49
    dimethoxymethane 1291.38
    ethylene carbonate 943.28
    cyrene 539.11
    2-ethoxyethyl acetate 649.81
    2-ethylhexyl acetate 638.23
    1,2,4-trichlorobenzene 931.93
    4-methylpyridine 1448.38
    dibutyl ether 695.6
    2,6-dimethyl-4-heptanol 260.0
    DEF 1494.76
    dimethyl isosorbide 866.1
    tetrachloroethylene 1620.27
    eugenol 493.54
    triacetin 727.89
    span 80 551.84
    1,4-butanediol 363.33
    1,1-dichloroethane 1982.12
    2-methyl-1-pentanol 828.46
    methyl formate 839.9
    2-methyl-1-butanol 1089.55
    n-decane 115.09
    butyronitrile 1146.29
    3,7-dimethyl-1-octanol 471.09
    1-chlorooctane 439.59
    1-chlorotetradecane 155.99
    n-nonane 131.3
    undecane 78.54
    tert-butylcyclohexane 201.91
    cyclooctane 140.34
    cyclopentanol 1064.16
    tetrahydropyran 2073.98
    tert-amyl methyl ether 1064.0
    2,5,8-trioxanonane 824.72
    1-hexene 1118.32
    2-isopropoxyethanol 613.54
    2,2,2-trifluoroethanol 428.17
    methyl butyrate 891.97

    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