alpha,alpha-Dimethylbenzyl isobutyrate

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  • Identifiers

    CAS number
    7774-60-9

    Molecular formula
    C13H18O2

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

  • Odor profile

    Fragrance
    Fruity 95.66%
    Floral 73.43%
    Green 67.36%
    Tropical 56.08%
    Sweet 55.07%
    Fresh 40.62%
    Berry 40.52%
    Plum 40.24%
    Herbal 40.01%
    Jasmin 39.49%

     

    Flavor
    Fruity 76.71%
    Green 61.15%
    Sweet 54.68%
    Floral 52.25%
    Tropical 48.56%
    Citrus 41.92%
    Bitter 40.29%
    Herbal 37.87%
    Rose 35.97%
    Bergamot 29.71%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.97 (neutral)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Melting point expt.

    • 72.00 °C. @ 760.00 mm Hg

    Boiling point

    • 259.00 to 260.00 °C. @ 760.00 mm Hg

    Flash point

    • 105.9 ˚C est.

    Solubility expt.

    • Soluble in oils; Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 2-Phenylpropan-2-yl 2-methylpropanoate
    • 7774-60-9
    • alpha,alpha-Dimethylbenzyl isobutyrate
    • 1-Methyl-1-phenylethyl isobutyrate
    • 2-Phenylpropan-2-yl isobutyrate
    • Propanoic acid, 2-methyl-, 1-methyl-1-phenylethyl ester
    • Phenyl dimethyl carbinyl isobutyrate
    • FEMA No. 2388
    • 40AZG77VFH
    • 1-Methyl-1-phenylethyl 2-methylpropanoate
    • alpha,alpha-Dimethylbenzyl 2-methylpropanoate
    • EINECS 231-876-4
    • Isobutyric acid, alpha,alpha-dimethylbenzyl ester
    • .alpha.,.alpha.-Dimethylbenzyl isobutyrate
    • DTXSID1064798
    • Propanoic acid,2-methyl-, 1-methyl-1-phenylethyl ester
    • PHENYLDIMETHYLCARBINYL ISOBUTYRATE
    • ALPHA,ALPHA-DIMETHYLBENZYL ISOBUTYRATE-
    • .ALPHA.,.ALPHA.-DIMETHYLBENZYL-ISOBUTYRATE
    • .ALPHA.,.ALPHA.-DIMETHYLBENZYL 2-METHYL-PROPANOATE
    • .ALPHA.,.ALPHA.-DIMETHYLBENZYL ISOBUTYRATE [FHFI]
    • UNII-40AZG77VFH
    • cumyl isobutyrate
    • a,a-Dimethylbenzyl isobutyrate
    • SCHEMBL827153
    • DTXCID6047993
    • FEMA 2388
    • LQOHUFIIIKBPQC-UHFFFAOYSA-N
    • DB-250443
    • ALPHA,ALPHA-DIMETHYLBENZYL-ISOBUTYRATE
    • NS00022780
    • ALPHA,ALPHA-DIMETHYLBENZYL 2-METHYL-PROPANOATE
    • Q27258317

  • Applications

    alpha,alpha-Dimethylbenzyl isobutyrate (CAS 7774-60-9) is primarily used in fragrance applications as a fragrance ingredient and fixative, helping to stabilize and extend aroma in perfumery. It is commonly used in cosmetics and personal care formulations as a fragrance component. In household products, including air fresheners and detergents, it serves as an odorant and carrier for fragrance oils. It is also employed in cleaning products as a fragrance solvent and odorant, and in coatings and inks as a fragrance additive to impart scent.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1534.01
    methanol 1569.32
    isopropanol 1781.12
    water 3.88
    ethyl acetate 2353.38
    n-propanol 1701.57
    acetone 3166.39
    n-butanol 1830.91
    acetonitrile 2367.73
    DMF 4277.84
    toluene 1589.24
    isobutanol 1727.69
    1,4-dioxane 3219.56
    methyl acetate 2297.4
    THF 3388.31
    2-butanone 2703.42
    n-pentanol 1264.4
    sec-butanol 1924.68
    n-hexane 859.4
    ethylene glycol 219.13
    NMP 2866.62
    cyclohexane 936.37
    DMSO 1594.25
    n-butyl acetate 1933.05
    n-octanol 1012.69
    chloroform 7421.69
    n-propyl acetate 1585.3
    acetic acid 1177.11
    dichloromethane 5924.01
    cyclohexanone 3821.73
    propylene glycol 374.51
    isopropyl acetate 1576.0
    DMAc 3439.85
    2-ethoxyethanol 1202.35
    isopentanol 1589.1
    n-heptane 277.13
    ethyl formate 1551.08
    1,2-dichloroethane 3687.1
    n-hexanol 1459.85
    2-methoxyethanol 1687.75
    isobutyl acetate 1045.82
    tetrachloromethane 1187.54
    n-pentyl acetate 1178.07
    transcutol 2074.8
    n-heptanol 782.62
    ethylbenzene 1244.71
    MIBK 1361.75
    2-propoxyethanol 1598.96
    tert-butanol 2133.27
    MTBE 2752.03
    2-butoxyethanol 953.27
    propionic acid 1245.65
    o-xylene 1082.02
    formic acid 318.9
    diethyl ether 2668.66
    m-xylene 1094.96
    p-xylene 1621.55
    chlorobenzene 1981.83
    dimethyl carbonate 979.62
    n-octane 191.78
    formamide 549.98
    cyclopentanone 3324.2
    2-pentanone 2377.28
    anisole 1713.41
    cyclopentyl methyl ether 2087.17
    gamma-butyrolactone 3461.75
    1-methoxy-2-propanol 1377.01
    pyridine 2369.95
    3-pentanone 2002.29
    furfural 2375.97
    n-dodecane 138.57
    diethylene glycol 860.57
    diisopropyl ether 895.32
    tert-amyl alcohol 1997.58
    acetylacetone 2091.86
    n-hexadecane 161.01
    acetophenone 1499.42
    methyl propionate 1865.06
    isopentyl acetate 1626.44
    trichloroethylene 6247.32
    n-nonanol 797.03
    cyclohexanol 1962.1
    benzyl alcohol 1071.63
    2-ethylhexanol 935.05
    isooctanol 645.16
    dipropyl ether 1162.52
    1,2-dichlorobenzene 1815.15
    ethyl lactate 596.25
    propylene carbonate 2144.06
    n-methylformamide 1483.1
    2-pentanol 1440.99
    n-pentane 507.38
    1-propoxy-2-propanol 1135.85
    1-methoxy-2-propyl acetate 1291.96
    2-(2-methoxypropoxy) propanol 749.05
    mesitylene 712.66
    ε-caprolactone 2913.62
    p-cymene 509.35
    epichlorohydrin 3410.75
    1,1,1-trichloroethane 3951.53
    2-aminoethanol 535.51
    morpholine-4-carbaldehyde 2617.21
    sulfolane 2801.42
    2,2,4-trimethylpentane 253.97
    2-methyltetrahydrofuran 2939.99
    n-hexyl acetate 1805.39
    isooctane 180.75
    2-(2-butoxyethoxy)ethanol 992.01
    sec-butyl acetate 1155.03
    tert-butyl acetate 1483.53
    decalin 425.5
    glycerin 423.21
    diglyme 1845.12
    acrylic acid 1007.7
    isopropyl myristate 621.9
    n-butyric acid 1874.27
    acetyl acetate 1457.28
    di(2-ethylhexyl) phthalate 463.0
    ethyl propionate 1497.89
    nitromethane 2260.01
    1,2-diethoxyethane 1414.14
    benzonitrile 1583.38
    trioctyl phosphate 388.48
    1-bromopropane 2557.42
    gamma-valerolactone 3503.89
    n-decanol 566.52
    triethyl phosphate 511.68
    4-methyl-2-pentanol 775.28
    propionitrile 2046.72
    vinylene carbonate 2024.03
    1,1,2-trichlorotrifluoroethane 1780.24
    DMS 1285.94
    cumene 755.04
    2-octanol 737.17
    2-hexanone 1687.92
    octyl acetate 813.69
    limonene 732.73
    1,2-dimethoxyethane 2602.06
    ethyl orthosilicate 497.21
    tributyl phosphate 493.35
    diacetone alcohol 1164.34
    N,N-dimethylaniline 1172.25
    acrylonitrile 1966.41
    aniline 1313.73
    1,3-propanediol 899.9
    bromobenzene 2326.03
    dibromomethane 4151.59
    1,1,2,2-tetrachloroethane 5509.29
    2-methyl-cyclohexyl acetate 889.92
    tetrabutyl urea 586.47
    diisobutyl methanol 461.94
    2-phenylethanol 1030.18
    styrene 1405.12
    dioctyl adipate 727.96
    dimethyl sulfate 1317.23
    ethyl butyrate 1217.45
    methyl lactate 699.15
    butyl lactate 722.39
    diethyl carbonate 865.79
    propanediol butyl ether 827.16
    triethyl orthoformate 750.68
    p-tert-butyltoluene 498.82
    methyl 4-tert-butylbenzoate 983.72
    morpholine 3039.69
    tert-butylamine 1630.09
    n-dodecanol 421.03
    dimethoxymethane 2121.98
    ethylene carbonate 1872.68
    cyrene 770.58
    2-ethoxyethyl acetate 1133.56
    2-ethylhexyl acetate 1322.77
    1,2,4-trichlorobenzene 1908.87
    4-methylpyridine 3075.48
    dibutyl ether 1220.33
    2,6-dimethyl-4-heptanol 461.94
    DEF 2772.14
    dimethyl isosorbide 1263.04
    tetrachloroethylene 3447.96
    eugenol 835.79
    triacetin 1103.47
    span 80 744.91
    1,4-butanediol 470.29
    1,1-dichloroethane 4401.35
    2-methyl-1-pentanol 1278.26
    methyl formate 1360.73
    2-methyl-1-butanol 1709.46
    n-decane 250.22
    butyronitrile 2249.24
    3,7-dimethyl-1-octanol 766.13
    1-chlorooctane 915.56
    1-chlorotetradecane 326.99
    n-nonane 278.16
    undecane 177.9
    tert-butylcyclohexane 384.89
    cyclooctane 308.34
    cyclopentanol 1650.47
    tetrahydropyran 3459.67
    tert-amyl methyl ether 1958.53
    2,5,8-trioxanonane 1146.65
    1-hexene 1900.79
    2-isopropoxyethanol 952.12
    2,2,2-trifluoroethanol 540.11
    methyl butyrate 2015.51

    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