Benzenemethanol, alpha,alpha-dimethyl-, 1-acetate

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  • Identifiers

    CAS number
    3425-72-7

    Molecular formula
    C11H14O2

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

  • Odor profile

    Fragrance
    Fruity 93.22%
    Floral 82.9%
    Sweet 65.66%
    Green 60.81%
    Fresh 55.48%
    Herbal 44.14%
    Jasmin 42.22%
    Tropical 36.72%
    Berry 33.91%
    Plum 32.71%

     

    Flavor
    Sweet 83.43%
    Fruity 64.87%
    Bitter 60.47%
    Floral 59.08%
    Herbal 55.59%
    Citrus 48.35%
    Green 41.65%
    Tropical 38.41%
    Rose 34.73%
    Lavender 34.51%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    7.51 (neutral)

    Molecular weight
    178.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    224°C

    Flash point

    • 97.8 ˚C est.

  • Synonyms

    • 2-phenylpropan-2-yl acetate
    • 3425-72-7
    • EINECS 222-322-2
    • Benzenemethanol, alpha,alpha-dimethyl-, acetate
    • Benzenemethanol, .alpha.,.alpha.-dimethyl-, acetate
    • AI3-24749
    • Benzyl alcohol, alpha,alpha-dimethyl-, acetate
    • DTXSID00863172
    • Benzenemethanol, alpha,alpha-dimethyl-, 1-acetate
    • Benzenemethanol, .alpha.,.alpha.-dimethyl-, 1-acetate
    • cumyl acetate
    • 1-Methyl-1-phenylethyl acetate
    • SCHEMBL42458
    • DTXCID20811832
    • 1-Methyl-1-phenylethyl acetate #
    • Acetic acid, 2-phenyl-2-propyl ester
    • DB-251639
    • NS00049469

  • Applications

    Benzenemethanol, alpha,alpha-dimethyl-, 1-acetate (CAS 3425-72-7) is typically encountered as a fragrance-related ester and is evaluated for use in perfumery and cosmetics as an odorant and as a fixative component. It may also participate in flavor and fragrance blending as a minor aroma component. The compound can act as an intermediate in organic synthesis, enabling the preparation of related esters and fine chemicals or transformations of functional groups for aroma derivatives. In some industrial formulations it can be used as a solvent or processing aid in coatings, inks, and polymer processing, where the ester functionality supports dissolution and mixing. Some formulators may explore its use as a plasticizer or stabilizer in niche polymer systems, subject to regulatory and formulation limits. Overall, its primary practical roles are as a fragrance/odorant component and an intermediate, with potential ancillary use as a processing solvent in industrial applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 744.16
    methanol 1129.54
    isopropanol 557.48
    water 11.31
    ethyl acetate 585.44
    n-propanol 625.72
    acetone 740.32
    n-butanol 547.43
    acetonitrile 675.52
    DMF 1230.2
    toluene 403.8
    isobutanol 487.18
    1,4-dioxane 1276.23
    methyl acetate 633.29
    THF 1402.69
    2-butanone 580.45
    n-pentanol 355.17
    sec-butanol 509.98
    n-hexane 187.38
    ethylene glycol 241.19
    NMP 1157.66
    cyclohexane 218.13
    DMSO 715.32
    n-butyl acetate 298.01
    n-octanol 230.87
    chloroform 1801.46
    n-propyl acetate 251.32
    acetic acid 598.16
    dichloromethane 1480.51
    cyclohexanone 922.62
    propylene glycol 259.75
    isopropyl acetate 304.67
    DMAc 1147.5
    2-ethoxyethanol 427.82
    isopentanol 419.97
    n-heptane 65.98
    ethyl formate 388.89
    1,2-dichloroethane 815.46
    n-hexanol 450.24
    2-methoxyethanol 821.64
    isobutyl acetate 172.45
    tetrachloromethane 221.37
    n-pentyl acetate 205.98
    transcutol 917.71
    n-heptanol 158.78
    ethylbenzene 230.28
    MIBK 283.12
    2-propoxyethanol 646.54
    tert-butanol 640.48
    MTBE 562.22
    2-butoxyethanol 249.38
    propionic acid 508.11
    o-xylene 248.22
    formic acid 306.41
    diethyl ether 741.82
    m-xylene 284.28
    p-xylene 259.64
    chlorobenzene 454.39
    dimethyl carbonate 292.93
    n-octane 30.65
    formamide 336.93
    cyclopentanone 898.67
    2-pentanone 505.74
    anisole 401.0
    cyclopentyl methyl ether 742.75
    gamma-butyrolactone 1038.95
    1-methoxy-2-propanol 593.16
    pyridine 607.25
    3-pentanone 471.9
    furfural 707.2
    n-dodecane 28.1
    diethylene glycol 476.53
    diisopropyl ether 185.47
    tert-amyl alcohol 527.64
    acetylacetone 496.73
    n-hexadecane 31.23
    acetophenone 307.94
    methyl propionate 516.8
    isopentyl acetate 258.01
    trichloroethylene 1250.28
    n-nonanol 188.89
    cyclohexanol 582.94
    benzyl alcohol 274.53
    2-ethylhexanol 214.39
    isooctanol 124.73
    dipropyl ether 269.29
    1,2-dichlorobenzene 388.11
    ethyl lactate 157.89
    propylene carbonate 538.39
    n-methylformamide 570.57
    2-pentanol 343.97
    n-pentane 133.2
    1-propoxy-2-propanol 336.25
    1-methoxy-2-propyl acetate 316.46
    2-(2-methoxypropoxy) propanol 261.65
    mesitylene 165.93
    ε-caprolactone 736.41
    p-cymene 100.85
    epichlorohydrin 1042.85
    1,1,1-trichloroethane 720.1
    2-aminoethanol 378.13
    morpholine-4-carbaldehyde 1013.06
    sulfolane 958.32
    2,2,4-trimethylpentane 53.44
    2-methyltetrahydrofuran 1008.68
    n-hexyl acetate 372.94
    isooctane 33.94
    2-(2-butoxyethoxy)ethanol 347.13
    sec-butyl acetate 190.39
    tert-butyl acetate 323.43
    decalin 94.17
    glycerin 360.46
    diglyme 596.41
    acrylic acid 418.17
    isopropyl myristate 134.81
    n-butyric acid 521.67
    acetyl acetate 360.39
    di(2-ethylhexyl) phthalate 128.91
    ethyl propionate 289.23
    nitromethane 864.38
    1,2-diethoxyethane 329.11
    benzonitrile 357.56
    trioctyl phosphate 95.7
    1-bromopropane 617.58
    gamma-valerolactone 1045.64
    n-decanol 135.26
    triethyl phosphate 127.34
    4-methyl-2-pentanol 173.37
    propionitrile 519.11
    vinylene carbonate 514.58
    1,1,2-trichlorotrifluoroethane 562.56
    DMS 334.36
    cumene 150.35
    2-octanol 131.26
    2-hexanone 301.46
    octyl acetate 176.8
    limonene 161.62
    1,2-dimethoxyethane 740.72
    ethyl orthosilicate 124.51
    tributyl phosphate 122.95
    diacetone alcohol 355.57
    N,N-dimethylaniline 283.34
    acrylonitrile 539.41
    aniline 407.69
    1,3-propanediol 424.63
    bromobenzene 476.03
    dibromomethane 974.66
    1,1,2,2-tetrachloroethane 1084.67
    2-methyl-cyclohexyl acetate 204.05
    tetrabutyl urea 167.81
    diisobutyl methanol 102.24
    2-phenylethanol 281.62
    styrene 255.28
    dioctyl adipate 174.08
    dimethyl sulfate 438.61
    ethyl butyrate 218.65
    methyl lactate 262.07
    butyl lactate 159.5
    diethyl carbonate 166.64
    propanediol butyl ether 257.78
    triethyl orthoformate 158.36
    p-tert-butyltoluene 104.68
    methyl 4-tert-butylbenzoate 263.33
    morpholine 1252.77
    tert-butylamine 446.11
    n-dodecanol 100.98
    dimethoxymethane 759.14
    ethylene carbonate 452.96
    cyrene 284.98
    2-ethoxyethyl acetate 272.32
    2-ethylhexyl acetate 221.0
    1,2,4-trichlorobenzene 441.92
    4-methylpyridine 728.42
    dibutyl ether 240.29
    2,6-dimethyl-4-heptanol 102.24
    DEF 630.88
    dimethyl isosorbide 426.53
    tetrachloroethylene 659.48
    eugenol 242.65
    triacetin 283.8
    span 80 234.39
    1,4-butanediol 189.85
    1,1-dichloroethane 853.99
    2-methyl-1-pentanol 304.16
    methyl formate 484.27
    2-methyl-1-butanol 446.71
    n-decane 47.2
    butyronitrile 515.49
    3,7-dimethyl-1-octanol 184.69
    1-chlorooctane 174.91
    1-chlorotetradecane 67.3
    n-nonane 50.21
    undecane 35.29
    tert-butylcyclohexane 82.28
    cyclooctane 66.31
    cyclopentanol 560.94
    tetrahydropyran 1153.05
    tert-amyl methyl ether 433.58
    2,5,8-trioxanonane 424.48
    1-hexene 389.99
    2-isopropoxyethanol 290.13
    2,2,2-trifluoroethanol 245.16
    methyl butyrate 356.13

    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