1,1-Dimethyl-3-phenylpropyl isobutyrate

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  • Identifiers

    CAS number
    10031-71-7

    Molecular formula
    C15H22O2

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

  • Odor profile

    Fragrance
    Fruity 89.71%
    Floral 82.77%
    Green 74.03%
    Sweet 53.87%
    Tropical 49.56%
    Herbal 48.56%
    Rose 45.32%
    Fresh 45.13%
    Jasmin 43.29%
    Honey 37.45%

     

    Flavor
    Green 67.93%
    Fruity 63.23%
    Floral 62.55%
    Sweet 50.67%
    Rose 50.05%
    Bitter 48.16%
    Tropical 44.9%
    Citrus 36.51%
    Herbal 32.95%
    Bergamot 32.39%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    8.33 (weak base)

    Molecular weight
    234.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 250.00 °C. @ 760.00 mm Hg

    Flash point

    • 125.18 ˚C est.

    Solubility expt.

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

  • Synonyms

    • 10031-71-7
    • 1,1-Dimethyl-3-phenylpropyl isobutyrate
    • Dmpec isobutyrate
    • papaya isobutyrate
    • Dmpec 2-methylpropanoate
    • Propanoic acid, 2-methyl-, 1,1-dimethyl-3-phenylpropyl ester
    • BETA PHENYL ETHYL DIMETHYL CARBINYL ISOBUTYRATE
    • FEMA No. 2736
    • Dimethyl phenethyl carbinyl isobutyrate
    • 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate
    • Dimethylphenyl ethylcarbinyl isobutyrate
    • Dimethyl(phenylethyl)carbinyl isobutyrate
    • (2-methyl-4-phenylbutan-2-yl) 2-methylpropanoate
    • 2-Methyl-4-phenyl-2-butyl isobutyrate
    • G0GW9X884I
    • Phenylethyl dimethyl carbinyl isobutyrate
    • Isobutyric acid, 1,1-dimethyl-3-phenylpropyl ester
    • EINECS 233-092-8
    • 1,1-Dimethyl-3-phenylpropyl 2-methylpropanoate
    • DTXSID0064915
    • PHENYL ETHYL DIMETHYL CARBINYL ISOBUTYRATE
    • UNII-G0GW9X884I
    • SCHEMBL3504292
    • DTXCID1032515
    • FEMA 2736
    • CHEBI:196148
    • WCEXWNUHYPYHDN-UHFFFAOYSA-N
    • 2-methyl-4-phenylbutan-2-yl isobutyrate
    • NS00012332
    • G84022
    • 2-methyl-4-phenylbutan-2-yl 2-methylpropanoate
    • 2-METHYL-4-PHENYL-2-BUTYL ISOBUTYRATE [FHFI]
    • Q27278451
    • 2- METHYL-4-PHENYL-2-BUTYL ISOBUTYRATE [FHFI]
    • Phenyl ethyl dimethyl carbinyl isobutyrate, >=97%, FG
    • 233-092-8

  • Applications

    Phenyl ethyl dimethyl carbinyl isobutyrate (CAS 10031-71-7) is a fragrance molecule with a soft fruity-floral scent reminiscent of pear and rose that is valued by perfumers, cosmetic chemists and household formulators for providing a fresh sparkling top note while also acting as a fixative that prolongs volatile accords; oil-soluble, alcohol-compatible and virtually colorless, it is easily incorporated into fine fragrances, body mists, room sprays, scented candles, soaps, shampoos, fabric softeners, shaving gels and other personal-care or home-care products where it masks base odors and lends an elegant upscale character; at trace levels it is further employed in food flavorings to enhance apple, pear, berry and citrus nuances in compliance with IFRA and FEMA guidelines; notable heat, light and oxidation stability make it a cost-effective ingredient because only a low dosage is required to achieve a strong olfactory impact.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 873.13
    methanol 726.66
    isopropanol 967.34
    water 0.57
    ethyl acetate 1656.79
    n-propanol 909.08
    acetone 2030.14
    n-butanol 948.14
    acetonitrile 1150.89
    DMF 2130.79
    toluene 924.84
    isobutanol 924.59
    1,4-dioxane 1876.11
    methyl acetate 1611.31
    THF 2358.5
    2-butanone 1937.53
    n-pentanol 889.87
    sec-butanol 1140.37
    n-hexane 472.61
    ethylene glycol 105.92
    NMP 1350.75
    cyclohexane 377.11
    DMSO 1112.06
    n-butyl acetate 1602.55
    n-octanol 707.18
    chloroform 4869.56
    n-propyl acetate 1294.83
    acetic acid 562.84
    dichloromethane 3950.52
    cyclohexanone 2250.12
    propylene glycol 267.2
    isopropyl acetate 1175.24
    DMAc 2182.56
    2-ethoxyethanol 924.85
    isopentanol 954.37
    n-heptane 178.73
    ethyl formate 934.27
    1,2-dichloroethane 2374.69
    n-hexanol 1074.6
    2-methoxyethanol 974.79
    isobutyl acetate 947.35
    tetrachloromethane 566.23
    n-pentyl acetate 906.01
    transcutol 2179.12
    n-heptanol 532.34
    ethylbenzene 826.96
    MIBK 1025.4
    2-propoxyethanol 1203.04
    tert-butanol 1227.91
    MTBE 1807.96
    2-butoxyethanol 744.51
    propionic acid 743.96
    o-xylene 675.15
    formic acid 132.16
    diethyl ether 1536.67
    m-xylene 685.33
    p-xylene 1076.81
    chlorobenzene 1261.44
    dimethyl carbonate 550.87
    n-octane 126.65
    formamide 235.95
    cyclopentanone 2085.76
    2-pentanone 1550.49
    anisole 1281.92
    cyclopentyl methyl ether 1283.93
    gamma-butyrolactone 1969.09
    1-methoxy-2-propanol 948.25
    pyridine 1433.05
    3-pentanone 1304.24
    furfural 1512.1
    n-dodecane 99.93
    diethylene glycol 620.7
    diisopropyl ether 618.18
    tert-amyl alcohol 1252.53
    acetylacetone 1503.99
    n-hexadecane 114.68
    acetophenone 1119.69
    methyl propionate 1200.99
    isopentyl acetate 1418.13
    trichloroethylene 3915.89
    n-nonanol 584.46
    cyclohexanol 1017.88
    benzyl alcohol 779.0
    2-ethylhexanol 724.08
    isooctanol 485.63
    dipropyl ether 888.94
    1,2-dichlorobenzene 1252.86
    ethyl lactate 526.92
    propylene carbonate 1361.61
    n-methylformamide 682.13
    2-pentanol 845.5
    n-pentane 222.54
    1-propoxy-2-propanol 1000.8
    1-methoxy-2-propyl acetate 1175.47
    2-(2-methoxypropoxy) propanol 738.96
    mesitylene 450.43
    ε-caprolactone 1842.97
    p-cymene 391.7
    epichlorohydrin 2336.82
    1,1,1-trichloroethane 2498.75
    2-aminoethanol 289.74
    morpholine-4-carbaldehyde 1595.1
    sulfolane 1729.65
    2,2,4-trimethylpentane 151.16
    2-methyltetrahydrofuran 1926.25
    n-hexyl acetate 1429.48
    isooctane 119.0
    2-(2-butoxyethoxy)ethanol 974.18
    sec-butyl acetate 980.67
    tert-butyl acetate 1196.78
    decalin 260.47
    glycerin 263.88
    diglyme 1641.48
    acrylic acid 523.96
    isopropyl myristate 560.39
    n-butyric acid 1098.56
    acetyl acetate 991.39
    di(2-ethylhexyl) phthalate 410.13
    ethyl propionate 1131.59
    nitromethane 1223.46
    1,2-diethoxyethane 1325.92
    benzonitrile 1058.17
    trioctyl phosphate 322.7
    1-bromopropane 1672.16
    gamma-valerolactone 2246.56
    n-decanol 441.93
    triethyl phosphate 429.24
    4-methyl-2-pentanol 558.36
    propionitrile 1116.08
    vinylene carbonate 1228.56
    1,1,2-trichlorotrifluoroethane 1196.99
    DMS 996.89
    cumene 549.47
    2-octanol 481.07
    2-hexanone 1403.86
    octyl acetate 693.09
    limonene 559.0
    1,2-dimethoxyethane 1869.26
    ethyl orthosilicate 414.49
    tributyl phosphate 440.19
    diacetone alcohol 956.94
    N,N-dimethylaniline 831.46
    acrylonitrile 1069.76
    aniline 768.49
    1,3-propanediol 471.2
    bromobenzene 1537.49
    dibromomethane 2681.98
    1,1,2,2-tetrachloroethane 3549.22
    2-methyl-cyclohexyl acetate 810.52
    tetrabutyl urea 516.41
    diisobutyl methanol 403.74
    2-phenylethanol 815.16
    styrene 937.76
    dioctyl adipate 702.56
    dimethyl sulfate 747.31
    ethyl butyrate 1072.15
    methyl lactate 478.78
    butyl lactate 623.94
    diethyl carbonate 703.12
    propanediol butyl ether 738.29
    triethyl orthoformate 639.88
    p-tert-butyltoluene 371.8
    methyl 4-tert-butylbenzoate 783.85
    morpholine 1851.93
    tert-butylamine 885.38
    n-dodecanol 347.07
    dimethoxymethane 1255.34
    ethylene carbonate 1090.49
    cyrene 623.91
    2-ethoxyethyl acetate 945.43
    2-ethylhexyl acetate 1087.16
    1,2,4-trichlorobenzene 1317.4
    4-methylpyridine 1846.63
    dibutyl ether 1056.36
    2,6-dimethyl-4-heptanol 403.74
    DEF 1500.64
    dimethyl isosorbide 1126.84
    tetrachloroethylene 1971.83
    eugenol 678.92
    triacetin 1019.84
    span 80 691.46
    1,4-butanediol 323.92
    1,1-dichloroethane 2789.4
    2-methyl-1-pentanol 894.5
    methyl formate 686.01
    2-methyl-1-butanol 928.56
    n-decane 171.13
    butyronitrile 1248.24
    3,7-dimethyl-1-octanol 680.23
    1-chlorooctane 650.54
    1-chlorotetradecane 251.98
    n-nonane 183.98
    undecane 126.22
    tert-butylcyclohexane 258.97
    cyclooctane 144.01
    cyclopentanol 896.83
    tetrahydropyran 2010.71
    tert-amyl methyl ether 1310.25
    2,5,8-trioxanonane 1102.81
    1-hexene 1260.22
    2-isopropoxyethanol 840.61
    2,2,2-trifluoroethanol 240.77
    methyl butyrate 1512.02

    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