Methyl 2,2-dimethyl-4-phenylbutanoate

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  • Identifiers

    CAS number
    15116-28-6

    Molecular formula
    C13H18O2

    SMILES
    CC(C)(CCC1=CC=CC=C1)C(=O)OC

  • Odor profile

    Fragrance
    Floral 84.98%
    Green 51.94%
    Fruity 49.43%
    Rose 46.26%
    Sweet 43.09%
    Honey 38.6%
    Fresh 37.64%
    Herbal 37.18%
    Spicy 36.06%
    Balsamic 35.72%

     

    Flavor
    Green 62.67%
    Floral 59.78%
    Fruity 57.83%
    Rose 43.45%
    Sweet 34.47%
    Tropical 33.84%
    Bitter 31.73%
    Herbal 29.43%
    Leaf 28.99%
    Waxy 28.37%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.21 (neutral)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    257°C

    Flash point

    • 116.43 ˚C est.

  • Synonyms

    • methyl 2,2-dimethyl-4-phenylbutanoate
    • SCHEMBL3971720
    • FEMUIOSWPMRVAS-UHFFFAOYSA-N
    • AKOS040813406
    • 15116-28-6
    • 2,2-dimethyl-4-phenyl-butyric acid methyl ester
    • F2147-6422

  • Applications

    Methyl 2,2-dimethyl-4-phenylbutanoate (CAS 15116-28-6) is primarily used as a fragrance ingredient in perfumery and cosmetic formulations, serving as an aroma note or fixative in fragrance compounds. It is also evaluated as a flavor/aroma intermediate for certain food flavor systems and may appear in some flavor formulations. In household and personal care products, the ester can be included to impart or enhance fragrance in cleaners, detergents, and air fresheners. Additionally, it may function as an industrial chemical intermediate for the synthesis of more complex aroma-esters or related specialty chemicals. Applications are subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1936.58
    methanol 2351.48
    isopropanol 1239.81
    water 2.59
    ethyl acetate 3923.1
    n-propanol 1376.04
    acetone 2294.09
    n-butanol 1253.95
    acetonitrile 2705.04
    DMF 2309.07
    toluene 970.83
    isobutanol 997.14
    1,4-dioxane 3189.81
    methyl acetate 2389.83
    THF 2070.42
    2-butanone 1936.21
    n-pentanol 920.88
    sec-butanol 1147.14
    n-hexane 151.21
    ethylene glycol 199.55
    NMP 929.81
    cyclohexane 185.56
    DMSO 1057.09
    n-butyl acetate 1607.75
    n-octanol 325.84
    chloroform 5296.93
    n-propyl acetate 1739.07
    acetic acid 1850.36
    dichloromethane 4588.86
    cyclohexanone 1944.58
    propylene glycol 302.25
    isopropyl acetate 2120.66
    DMAc 1665.52
    2-ethoxyethanol 1846.41
    isopentanol 1325.35
    n-heptane 50.76
    ethyl formate 1653.22
    1,2-dichloroethane 2974.1
    n-hexanol 790.52
    2-methoxyethanol 2338.64
    isobutyl acetate 1003.69
    tetrachloromethane 702.76
    n-pentyl acetate 710.88
    transcutol 5062.39
    n-heptanol 383.08
    ethylbenzene 584.29
    MIBK 1193.72
    2-propoxyethanol 1500.55
    tert-butanol 2017.13
    MTBE 2670.93
    2-butoxyethanol 853.69
    propionic acid 1173.0
    o-xylene 608.49
    formic acid 745.14
    diethyl ether 3141.59
    m-xylene 609.36
    p-xylene 692.81
    chlorobenzene 1253.49
    dimethyl carbonate 826.57
    n-octane 29.36
    formamide 1648.86
    cyclopentanone 1659.94
    2-pentanone 1937.64
    anisole 1446.12
    cyclopentyl methyl ether 1194.98
    gamma-butyrolactone 2038.63
    1-methoxy-2-propanol 1557.28
    pyridine 1907.52
    3-pentanone 1469.36
    furfural 1909.83
    n-dodecane 19.68
    diethylene glycol 885.61
    diisopropyl ether 704.18
    tert-amyl alcohol 1715.17
    acetylacetone 2047.84
    n-hexadecane 23.22
    acetophenone 1083.46
    methyl propionate 1961.5
    isopentyl acetate 1371.98
    trichloroethylene 5370.82
    n-nonanol 284.98
    cyclohexanol 883.0
    benzyl alcohol 890.13
    2-ethylhexanol 486.7
    isooctanol 344.65
    dipropyl ether 690.26
    1,2-dichlorobenzene 1163.18
    ethyl lactate 494.17
    propylene carbonate 1386.4
    n-methylformamide 1648.8
    2-pentanol 968.69
    n-pentane 115.6
    1-propoxy-2-propanol 972.66
    1-methoxy-2-propyl acetate 1392.4
    2-(2-methoxypropoxy) propanol 685.34
    mesitylene 389.78
    ε-caprolactone 1671.01
    p-cymene 249.24
    epichlorohydrin 3075.17
    1,1,1-trichloroethane 2776.07
    2-aminoethanol 625.03
    morpholine-4-carbaldehyde 1929.86
    sulfolane 1368.5
    2,2,4-trimethylpentane 94.52
    2-methyltetrahydrofuran 1741.15
    n-hexyl acetate 948.5
    isooctane 79.18
    2-(2-butoxyethoxy)ethanol 1090.29
    sec-butyl acetate 1222.95
    tert-butyl acetate 1873.76
    decalin 122.26
    glycerin 406.59
    diglyme 2236.48
    acrylic acid 960.34
    isopropyl myristate 283.57
    n-butyric acid 1945.09
    acetyl acetate 1792.36
    di(2-ethylhexyl) phthalate 238.11
    ethyl propionate 1428.27
    nitromethane 3716.63
    1,2-diethoxyethane 1746.72
    benzonitrile 1035.87
    trioctyl phosphate 166.53
    1-bromopropane 1389.87
    gamma-valerolactone 2425.72
    n-decanol 189.81
    triethyl phosphate 352.97
    4-methyl-2-pentanol 591.81
    propionitrile 1722.85
    vinylene carbonate 1442.53
    1,1,2-trichlorotrifluoroethane 1704.54
    DMS 839.29
    cumene 387.59
    2-octanol 250.86
    2-hexanone 1193.17
    octyl acetate 344.94
    limonene 332.09
    1,2-dimethoxyethane 2748.33
    ethyl orthosilicate 380.96
    tributyl phosphate 250.01
    diacetone alcohol 1395.22
    N,N-dimethylaniline 776.24
    acrylonitrile 1933.19
    aniline 1024.84
    1,3-propanediol 1026.37
    bromobenzene 1345.01
    dibromomethane 2663.29
    1,1,2,2-tetrachloroethane 3981.62
    2-methyl-cyclohexyl acetate 623.71
    tetrabutyl urea 259.11
    diisobutyl methanol 295.05
    2-phenylethanol 756.52
    styrene 770.65
    dioctyl adipate 392.09
    dimethyl sulfate 849.46
    ethyl butyrate 1113.37
    methyl lactate 564.44
    butyl lactate 490.54
    diethyl carbonate 706.62
    propanediol butyl ether 633.5
    triethyl orthoformate 640.54
    p-tert-butyltoluene 254.23
    methyl 4-tert-butylbenzoate 633.32
    morpholine 3048.4
    tert-butylamine 1284.13
    n-dodecanol 131.26
    dimethoxymethane 2011.73
    ethylene carbonate 1270.34
    cyrene 568.68
    2-ethoxyethyl acetate 1143.81
    2-ethylhexyl acetate 943.83
    1,2,4-trichlorobenzene 1220.41
    4-methylpyridine 1944.45
    dibutyl ether 549.03
    2,6-dimethyl-4-heptanol 295.05
    DEF 2055.33
    dimethyl isosorbide 1070.86
    tetrachloroethylene 2625.94
    eugenol 637.11
    triacetin 808.03
    span 80 504.98
    1,4-butanediol 413.85
    1,1-dichloroethane 2957.65
    2-methyl-1-pentanol 982.31
    methyl formate 1271.45
    2-methyl-1-butanol 1143.63
    n-decane 39.93
    butyronitrile 1696.89
    3,7-dimethyl-1-octanol 366.44
    1-chlorooctane 250.24
    1-chlorotetradecane 73.47
    n-nonane 38.85
    undecane 26.65
    tert-butylcyclohexane 126.93
    cyclooctane 63.41
    cyclopentanol 630.04
    tetrahydropyran 2308.7
    tert-amyl methyl ether 1651.19
    2,5,8-trioxanonane 1213.22
    1-hexene 645.67
    2-isopropoxyethanol 1326.07
    2,2,2-trifluoroethanol 655.13
    methyl butyrate 1845.57

    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