Propanoic acid, 2-methyl-, 1,1-dimethyl-2-phenylethyl ester

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  • Identifiers

    CAS number
    59354-71-1

    Molecular formula
    C14H20O2

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

  • Odor profile

    Fragrance
    Fruity 91.04%
    Floral 81.94%
    Green 65.84%
    Sweet 50.35%
    Tropical 47.99%
    Herbal 46.35%
    Rose 45.25%
    Jasmin 44.97%
    Fresh 41.99%
    Plum 38.69%

     

    Flavor
    Floral 61.83%
    Green 61.36%
    Fruity 59.67%
    Bitter 53.69%
    Sweet 52.44%
    Rose 48.04%
    Tropical 45.18%
    Citrus 38.0%
    Herbal 36.05%
    Bergamot 34.87%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.93 (neutral)

    Molecular weight
    220.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    257°C

    Flash point

    • 115.43 ˚C est.

  • Synonyms

    • 59354-71-1
    • dimethyl benzyl carbinyl isobutyrate
    • 1,1-Dimethyl-2-phenylethyl isobutyrate
    • 2-methyl-1-phenylpropan-2-yl 2-methylpropanoate
    • Dimethylbenzyl carbinol isobutyrate
    • Propanoic acid, 2-methyl-, 1,1-dimethyl-2-phenylethyl ester
    • EINECS 261-715-3
    • (2-methyl-1-phenylpropan-2-yl) 2-methylpropanoate
    • DTXSID1069324
    • 1,1-Dimethyl-2-phenylethyl 2-methylpropanoate
    • U9H3BC99JB
    • SCHEMBL873285
    • DTXCID0042612
    • KOEHGIXXSWVEPT-UHFFFAOYSA-N
    • BCP32508
    • AKOS037645720
    • 2-methyl-1-phenylpropan-2-yl isobutyrate
    • AS-62554
    • DB-249993
    • NS00012327
    • A12673
    • Q63409315
    • ALPHA,ALPHA-DIMETHYL-BETA-PHENYLETHYL ISOBUTYRATE
    • 261-715-3

  • Applications

    Propanoic acid, 2-methyl-, 1,1-dimethyl-2-phenylethyl ester (CAS number: 59354-71-1) is used primarily as a fragrance ingredient in perfumery and cosmetics, where it can function as an odorant and may act as a fixative to help stabilize fragrance. It is also employed as a fragrance component in household and cleaning products, contributing a pleasant aroma to detergents, surface cleaners, and air-care formulations. In industrial manufacturing, it can serve as a fragrance additive or intermediate in the synthesis of more complex aroma chemicals, and may be used in coatings, inks, and adhesives as a scent-bearing additive. Overall, it often serves as an intermediate or specialty fragrance ingredient, with usage governed by formulation needs and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1355.03
    methanol 1416.17
    isopropanol 1565.87
    water 2.9
    ethyl acetate 2147.92
    n-propanol 1476.35
    acetone 3413.05
    n-butanol 1614.34
    acetonitrile 1803.67
    DMF 3742.37
    toluene 1302.71
    isobutanol 1604.02
    1,4-dioxane 2566.91
    methyl acetate 2079.7
    THF 3264.27
    2-butanone 2604.46
    n-pentanol 1213.25
    sec-butanol 1622.55
    n-hexane 964.43
    ethylene glycol 253.76
    NMP 2904.68
    cyclohexane 792.2
    DMSO 1758.78
    n-butyl acetate 1833.14
    n-octanol 1032.86
    chloroform 6442.23
    n-propyl acetate 1419.55
    acetic acid 1338.36
    dichloromethane 4711.3
    cyclohexanone 3599.46
    propylene glycol 472.67
    isopropyl acetate 1609.96
    DMAc 3346.21
    2-ethoxyethanol 1060.17
    isopentanol 1673.24
    n-heptane 300.04
    ethyl formate 1243.22
    1,2-dichloroethane 3220.26
    n-hexanol 1753.89
    2-methoxyethanol 1514.44
    isobutyl acetate 1070.73
    tetrachloromethane 906.95
    n-pentyl acetate 1169.28
    transcutol 2537.01
    n-heptanol 742.09
    ethylbenzene 1057.85
    MIBK 1645.15
    2-propoxyethanol 1752.36
    tert-butanol 2095.73
    MTBE 2665.89
    2-butoxyethanol 955.17
    propionic acid 1343.83
    o-xylene 975.58
    formic acid 367.29
    diethyl ether 2296.69
    m-xylene 1083.98
    p-xylene 1339.26
    chlorobenzene 1703.66
    dimethyl carbonate 955.73
    n-octane 189.12
    formamide 429.3
    cyclopentanone 3323.96
    2-pentanone 2469.96
    anisole 1473.63
    cyclopentyl methyl ether 2419.67
    gamma-butyrolactone 3036.89
    1-methoxy-2-propanol 1490.68
    pyridine 1824.85
    3-pentanone 2035.26
    furfural 2113.5
    n-dodecane 131.53
    diethylene glycol 999.06
    diisopropyl ether 972.96
    tert-amyl alcohol 1960.45
    acetylacetone 2221.45
    n-hexadecane 150.68
    acetophenone 1345.81
    methyl propionate 1789.55
    isopentyl acetate 1699.67
    trichloroethylene 5244.18
    n-nonanol 817.78
    cyclohexanol 1981.35
    benzyl alcohol 1003.83
    2-ethylhexanol 1040.06
    isooctanol 656.64
    dipropyl ether 1159.22
    1,2-dichlorobenzene 1617.52
    ethyl lactate 633.47
    propylene carbonate 2045.0
    n-methylformamide 1202.39
    2-pentanol 1384.05
    n-pentane 526.86
    1-propoxy-2-propanol 1294.8
    1-methoxy-2-propyl acetate 1505.54
    2-(2-methoxypropoxy) propanol 870.52
    mesitylene 725.54
    ε-caprolactone 2762.24
    p-cymene 487.44
    epichlorohydrin 3203.44
    1,1,1-trichloroethane 3505.06
    2-aminoethanol 530.55
    morpholine-4-carbaldehyde 2493.87
    sulfolane 3128.65
    2,2,4-trimethylpentane 261.85
    2-methyltetrahydrofuran 2896.54
    n-hexyl acetate 1958.39
    isooctane 213.31
    2-(2-butoxyethoxy)ethanol 1171.53
    sec-butyl acetate 1120.07
    tert-butyl acetate 1750.12
    decalin 444.54
    glycerin 556.59
    diglyme 1979.35
    acrylic acid 1052.9
    isopropyl myristate 660.41
    n-butyric acid 1963.3
    acetyl acetate 1436.93
    di(2-ethylhexyl) phthalate 515.14
    ethyl propionate 1353.33
    nitromethane 2245.85
    1,2-diethoxyethane 1411.46
    benzonitrile 1379.51
    trioctyl phosphate 424.48
    1-bromopropane 2354.69
    gamma-valerolactone 3228.38
    n-decanol 576.75
    triethyl phosphate 509.91
    4-methyl-2-pentanol 909.85
    propionitrile 1507.55
    vinylene carbonate 1788.05
    1,1,2-trichlorotrifluoroethane 1957.0
    DMS 1427.4
    cumene 726.44
    2-octanol 678.64
    2-hexanone 1761.63
    octyl acetate 849.6
    limonene 785.17
    1,2-dimethoxyethane 2332.9
    ethyl orthosilicate 499.19
    tributyl phosphate 570.68
    diacetone alcohol 1489.88
    N,N-dimethylaniline 1044.31
    acrylonitrile 1546.24
    aniline 1211.91
    1,3-propanediol 824.77
    bromobenzene 1931.08
    dibromomethane 3420.74
    1,1,2,2-tetrachloroethane 5076.8
    2-methyl-cyclohexyl acetate 938.53
    tetrabutyl urea 687.85
    diisobutyl methanol 518.51
    2-phenylethanol 1074.96
    styrene 1158.91
    dioctyl adipate 814.91
    dimethyl sulfate 1370.63
    ethyl butyrate 1153.15
    methyl lactate 824.21
    butyl lactate 827.55
    diethyl carbonate 778.37
    propanediol butyl ether 1037.64
    triethyl orthoformate 736.24
    p-tert-butyltoluene 483.36
    methyl 4-tert-butylbenzoate 1008.64
    morpholine 2603.75
    tert-butylamine 1522.08
    n-dodecanol 432.75
    dimethoxymethane 1981.42
    ethylene carbonate 1671.63
    cyrene 831.06
    2-ethoxyethyl acetate 1139.94
    2-ethylhexyl acetate 1310.08
    1,2,4-trichlorobenzene 1716.63
    4-methylpyridine 2546.52
    dibutyl ether 1292.32
    2,6-dimethyl-4-heptanol 518.51
    DEF 2560.79
    dimethyl isosorbide 1361.21
    tetrachloroethylene 3019.8
    eugenol 842.13
    triacetin 1268.07
    span 80 861.24
    1,4-butanediol 489.53
    1,1-dichloroethane 3731.2
    2-methyl-1-pentanol 1275.33
    methyl formate 1204.17
    2-methyl-1-butanol 1608.61
    n-decane 240.45
    butyronitrile 1807.74
    3,7-dimethyl-1-octanol 880.71
    1-chlorooctane 873.62
    1-chlorotetradecane 322.4
    n-nonane 276.74
    undecane 167.56
    tert-butylcyclohexane 425.99
    cyclooctane 305.04
    cyclopentanol 1554.27
    tetrahydropyran 3089.34
    tert-amyl methyl ether 1964.12
    2,5,8-trioxanonane 1252.93
    1-hexene 1917.58
    2-isopropoxyethanol 945.35
    2,2,2-trifluoroethanol 578.2
    methyl butyrate 1820.02

    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