alpha-Methylbenzyl butyrate

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  • Identifiers

    CAS number
    3460-44-4

    Molecular formula
    C12H16O2

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

  • Odor profile

    Fragrance
    Fruity 94.5%
    Floral 81.31%
    Sweet 67.02%
    Green 59.53%
    Apple 52.01%
    Tropical 50.89%
    Jasmin 49.5%
    Apricot 45.24%
    Plum 45.24%
    Rose 45.1%

     

    Flavor
    Fruity 75.96%
    Sweet 70.79%
    Green 59.79%
    Floral 59.2%
    Rose 46.7%
    Tropical 42.83%
    Fresh 38.85%
    Pineapple 35.41%
    Balsam 35.11%
    Fruit 34.77%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.45 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    244°C

    Flash point

    • 111.5 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in organic solvents, oils
    • miscible at room temperature (in ethanol)

  • Synonyms

    • 3460-44-4
    • alpha-Methylbenzyl butyrate
    • 1-Phenylethyl butyrate
    • 1-Phenylethyl butanoate
    • Styralyl butyrate
    • Butanoic acid, 1-phenylethyl ester
    • Fema 2686
    • Methylphenylcarbinyl butyrate
    • FEMA No. 2686
    • alpha-Phenethyl butyrate
    • UNII-NP1Z2SN9NP
    • NP1Z2SN9NP
    • 1-Phenyl-1-ethyl butanoate
    • .alpha.-Methylbenzyl butyrate
    • Fema2686
    • EINECS 222-409-5
    • Butyric acid, alpha-methylbenzyl ester
    • Butyric acid, .alpha.-methylbenzyl ester
    • DTXSID00863177
    • .ALPHA.-PHENETHYL BUTYRATE
    • .ALPHA.-METHYLBENZYL BUTYRATE [FHFI]
    • a-methylbenzyl butyrate
    • starbld0009581
    • 1-Phenylethyl butyrate #
    • SCHEMBL585143
    • DTXCID20811837
    • CHEBI:179914
    • alpha-Methylbenzyl butyrate, >=98%
    • AKOS028108697
    • NS00048253
    • G78070
    • Q27284982

  • Applications

    Alpha-Methylbenzyl butyrate (CAS 3460-44-4) is primarily used as a fragrance ingredient in perfumery, contributing floral to fruity aroma notes; it is also employed in cosmetics and personal care formulations as a fragrance component and may act as a fixative to help retain scent. In household products such as detergents and cleaners, it is used as an odorant to impart a pleasant fragrance. In industrial manufacturing, it is often evaluated as an intermediate or building block in the synthesis of fragrance compounds. It may also be used, where permitted, as a flavor/aroma ingredient in flavor formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2304.72
    methanol 3332.88
    isopropanol 1435.8
    water 1.61
    ethyl acetate 1577.85
    n-propanol 1703.52
    acetone 2679.38
    n-butanol 1527.73
    acetonitrile 2888.37
    DMF 3150.04
    toluene 634.18
    isobutanol 1254.59
    1,4-dioxane 2422.18
    methyl acetate 1265.03
    THF 2176.46
    2-butanone 1545.65
    n-pentanol 1065.4
    sec-butanol 1195.68
    n-hexane 223.09
    ethylene glycol 254.58
    NMP 2049.89
    cyclohexane 319.62
    DMSO 2563.02
    n-butyl acetate 1221.12
    n-octanol 458.16
    chloroform 5734.92
    n-propyl acetate 901.74
    acetic acid 1852.63
    dichloromethane 5222.72
    cyclohexanone 2358.14
    propylene glycol 340.33
    isopropyl acetate 814.55
    DMAc 1803.77
    2-ethoxyethanol 902.77
    isopentanol 1147.89
    n-heptane 77.52
    ethyl formate 1088.7
    1,2-dichloroethane 3201.54
    n-hexanol 936.21
    2-methoxyethanol 1569.08
    isobutyl acetate 542.54
    tetrachloromethane 431.53
    n-pentyl acetate 567.95
    transcutol 2947.76
    n-heptanol 334.17
    ethylbenzene 412.37
    MIBK 657.56
    2-propoxyethanol 1135.65
    tert-butanol 1372.15
    MTBE 1146.8
    2-butoxyethanol 536.29
    propionic acid 1159.06
    o-xylene 342.06
    formic acid 480.49
    diethyl ether 1632.23
    m-xylene 366.08
    p-xylene 521.21
    chlorobenzene 1333.6
    dimethyl carbonate 465.87
    n-octane 43.09
    formamide 806.18
    cyclopentanone 2135.65
    2-pentanone 1355.91
    anisole 853.88
    cyclopentyl methyl ether 998.27
    gamma-butyrolactone 2319.08
    1-methoxy-2-propanol 992.5
    pyridine 2316.19
    3-pentanone 934.96
    furfural 1735.57
    n-dodecane 41.46
    diethylene glycol 723.44
    diisopropyl ether 323.52
    tert-amyl alcohol 1031.55
    acetylacetone 1193.11
    n-hexadecane 48.18
    acetophenone 741.52
    methyl propionate 992.66
    isopentyl acetate 908.09
    trichloroethylene 4891.73
    n-nonanol 376.07
    cyclohexanol 1160.9
    benzyl alcohol 668.05
    2-ethylhexanol 458.36
    isooctanol 277.18
    dipropyl ether 573.34
    1,2-dichlorobenzene 1127.8
    ethyl lactate 339.06
    propylene carbonate 1267.52
    n-methylformamide 1412.73
    2-pentanol 838.19
    n-pentane 142.0
    1-propoxy-2-propanol 729.89
    1-methoxy-2-propyl acetate 745.74
    2-(2-methoxypropoxy) propanol 541.77
    mesitylene 224.46
    ε-caprolactone 1626.44
    p-cymene 187.96
    epichlorohydrin 2584.82
    1,1,1-trichloroethane 1975.34
    2-aminoethanol 595.77
    morpholine-4-carbaldehyde 1608.1
    sulfolane 2171.61
    2,2,4-trimethylpentane 66.03
    2-methyltetrahydrofuran 1653.92
    n-hexyl acetate 875.43
    isooctane 50.75
    2-(2-butoxyethoxy)ethanol 792.64
    sec-butyl acetate 531.76
    tert-butyl acetate 727.5
    decalin 125.43
    glycerin 409.25
    diglyme 1413.68
    acrylic acid 971.59
    isopropyl myristate 300.72
    n-butyric acid 1667.63
    acetyl acetate 881.03
    di(2-ethylhexyl) phthalate 264.12
    ethyl propionate 724.31
    nitromethane 2649.29
    1,2-diethoxyethane 1081.86
    benzonitrile 1086.87
    trioctyl phosphate 196.68
    1-bromopropane 1693.4
    gamma-valerolactone 2187.15
    n-decanol 264.02
    triethyl phosphate 273.48
    4-methyl-2-pentanol 379.9
    propionitrile 1669.22
    vinylene carbonate 1266.7
    1,1,2-trichlorotrifluoroethane 1357.81
    DMS 643.94
    cumene 250.57
    2-octanol 261.63
    2-hexanone 979.2
    octyl acetate 406.3
    limonene 298.94
    1,2-dimethoxyethane 1802.71
    ethyl orthosilicate 256.37
    tributyl phosphate 277.12
    diacetone alcohol 670.28
    N,N-dimethylaniline 473.82
    acrylonitrile 1799.72
    aniline 866.09
    1,3-propanediol 908.1
    bromobenzene 1506.51
    dibromomethane 3446.2
    1,1,2,2-tetrachloroethane 4052.57
    2-methyl-cyclohexyl acetate 465.96
    tetrabutyl urea 350.08
    diisobutyl methanol 231.16
    2-phenylethanol 583.21
    styrene 636.04
    dioctyl adipate 412.43
    dimethyl sulfate 646.12
    ethyl butyrate 677.99
    methyl lactate 392.28
    butyl lactate 429.1
    diethyl carbonate 481.72
    propanediol butyl ether 562.18
    triethyl orthoformate 408.82
    p-tert-butyltoluene 175.28
    methyl 4-tert-butylbenzoate 490.35
    morpholine 2571.85
    tert-butylamine 892.4
    n-dodecanol 192.12
    dimethoxymethane 1319.03
    ethylene carbonate 1106.92
    cyrene 457.31
    2-ethoxyethyl acetate 697.46
    2-ethylhexyl acetate 666.47
    1,2,4-trichlorobenzene 1119.44
    4-methylpyridine 1996.47
    dibutyl ether 639.98
    2,6-dimethyl-4-heptanol 231.16
    DEF 1569.5
    dimethyl isosorbide 793.73
    tetrachloroethylene 2251.4
    eugenol 513.61
    triacetin 654.72
    span 80 476.32
    1,4-butanediol 390.9
    1,1-dichloroethane 2854.98
    2-methyl-1-pentanol 819.12
    methyl formate 1037.67
    2-methyl-1-butanol 1090.49
    n-decane 70.32
    butyronitrile 1904.59
    3,7-dimethyl-1-octanol 381.08
    1-chlorooctane 341.11
    1-chlorotetradecane 122.42
    n-nonane 68.91
    undecane 51.97
    tert-butylcyclohexane 108.81
    cyclooctane 67.95
    cyclopentanol 1017.25
    tetrahydropyran 2366.7
    tert-amyl methyl ether 702.56
    2,5,8-trioxanonane 910.52
    1-hexene 847.76
    2-isopropoxyethanol 604.33
    2,2,2-trifluoroethanol 474.05
    methyl butyrate 1117.38

    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