Benzyl 2-methylbutyrate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    56423-40-6

    Molecular formula
    C12H16O2

    SMILES
    CCC(C)C(=O)OCC1=CC=CC=C1

  • Odor profile

    Fruity 96.85%
    Sweet 66.23%
    Floral 63.9%
    Tropical 63.83%
    Apple 55.91%
    Berry 51.27%
    Green 49.69%
    Pineapple 48.17%
    Apricot 47.48%
    Plum 43.63%

    Scent© AI

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.1 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    253°C

    Flash point est.
    110.81 ˚C

  • Synonyms

    • Benzyl 2-methylbutyrate
    • Benzyl 2-methylbutanoate
    • 56423-40-6
    • BENZYL-2-METHYLBUTYRATE
    • Butanoic acid, 2-methyl-, phenylmethyl ester
    • EINECS 260-169-3
    • Benzyl2-Methylbutyrate-d3
    • DTXSID3052226
    • benzyl 2-methyl butyrate
    • Benzyl D-2-methylbutyrate
    • Benzyl 2-methylbutanoate #
    • Benzyl 2-methylbutanoic acid
    • SCHEMBL873471
    • DTXCID5030797
    • methyl-butyric acid benzyl ester
    • CHEBI:229067
    • 2-methyl-butyric acid benzyl ester
    • AKOS006242616
    • DB-318728
    • NS00022387
    • Q67879710
    • Z237551464
    • 260-169-3

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1814.83
    methanol 2803.85
    isopropanol 995.24
    water 2.02
    ethyl acetate 3007.95
    n-propanol 1305.02
    acetone 2303.14
    n-butanol 1256.88
    acetonitrile 3487.98
    DMF 1847.22
    toluene 835.26
    isobutanol 971.99
    1,4-dioxane 3014.22
    methyl acetate 2115.32
    THF 1456.85
    2-butanone 1863.79
    n-pentanol 913.5
    sec-butanol 1034.44
    n-hexane 167.29
    ethylene glycol 162.09
    NMP 871.53
    cyclohexane 229.21
    DMSO 1235.33
    n-butyl acetate 1975.86
    n-octanol 371.02
    chloroform 5423.81
    n-propyl acetate 1854.2
    acetic acid 2232.73
    dichloromethane 5105.89
    cyclohexanone 2079.89
    propylene glycol 217.06
    isopropyl acetate 1500.27
    DMAc 1726.87
    2-ethoxyethanol 1399.84
    isopentanol 1270.53
    n-heptane 56.82
    ethyl formate 1413.34
    1,2-dichloroethane 3485.4
    n-hexanol 895.71
    2-methoxyethanol 1739.92
    isobutyl acetate 1019.06
    tetrachloromethane 460.26
    n-pentyl acetate 811.82
    transcutol 5623.91
    n-heptanol 392.43
    ethylbenzene 590.77
    MIBK 925.84
    2-propoxyethanol 1283.13
    tert-butanol 1452.74
    MTBE 2009.41
    2-butoxyethanol 719.57
    propionic acid 1205.3
    o-xylene 488.46
    formic acid 637.7
    diethyl ether 2571.5
    m-xylene 469.42
    p-xylene 783.54
    chlorobenzene 1534.68
    dimethyl carbonate 532.25
    n-octane 32.06
    formamide 1426.11
    cyclopentanone 1506.48
    2-pentanone 1552.19
    anisole 1335.74
    cyclopentyl methyl ether 841.96
    gamma-butyrolactone 1804.89
    1-methoxy-2-propanol 1053.11
    pyridine 2669.56
    3-pentanone 1227.37
    furfural 1833.77
    n-dodecane 29.02
    diethylene glycol 747.06
    diisopropyl ether 527.84
    tert-amyl alcohol 1332.27
    acetylacetone 1690.2
    n-hexadecane 33.99
    acetophenone 1146.4
    methyl propionate 1411.46
    isopentyl acetate 1621.3
    trichloroethylene 6056.58
    n-nonanol 337.54
    cyclohexanol 839.22
    benzyl alcohol 814.02
    2-ethylhexanol 565.79
    isooctanol 371.4
    dipropyl ether 648.78
    1,2-dichlorobenzene 1363.63
    ethyl lactate 433.07
    propylene carbonate 1246.13
    n-methylformamide 1194.43
    2-pentanol 817.06
    n-pentane 105.22
    1-propoxy-2-propanol 840.73
    1-methoxy-2-propyl acetate 1161.36
    2-(2-methoxypropoxy) propanol 723.36
    mesitylene 283.88
    ε-caprolactone 1841.47
    p-cymene 248.17
    epichlorohydrin 2683.89
    1,1,1-trichloroethane 2618.58
    2-aminoethanol 497.03
    morpholine-4-carbaldehyde 1556.12
    sulfolane 1335.57
    2,2,4-trimethylpentane 82.78
    2-methyltetrahydrofuran 1361.26
    n-hexyl acetate 1049.63
    isooctane 61.61
    2-(2-butoxyethoxy)ethanol 1121.96
    sec-butyl acetate 1208.08
    tert-butyl acetate 1289.54
    decalin 132.19
    glycerin 297.75
    diglyme 2220.27
    acrylic acid 998.68
    isopropyl myristate 323.26
    n-butyric acid 2081.83
    acetyl acetate 1522.57
    di(2-ethylhexyl) phthalate 276.55
    ethyl propionate 1318.35
    nitromethane 3783.0
    1,2-diethoxyethane 2093.88
    benzonitrile 1370.98
    trioctyl phosphate 188.73
    1-bromopropane 1649.97
    gamma-valerolactone 2234.14
    n-decanol 231.83
    triethyl phosphate 364.66
    4-methyl-2-pentanol 518.54
    propionitrile 1881.82
    vinylene carbonate 1386.58
    1,1,2-trichlorotrifluoroethane 1466.87
    DMS 841.19
    cumene 374.39
    2-octanol 275.78
    2-hexanone 1408.43
    octyl acetate 407.57
    limonene 344.18
    1,2-dimethoxyethane 2694.53
    ethyl orthosilicate 373.95
    tributyl phosphate 296.72
    diacetone alcohol 988.37
    N,N-dimethylaniline 659.1
    acrylonitrile 2201.84
    aniline 976.92
    1,3-propanediol 894.69
    bromobenzene 1635.93
    dibromomethane 3186.01
    1,1,2,2-tetrachloroethane 4504.5
    2-methyl-cyclohexyl acetate 641.99
    tetrabutyl urea 328.9
    diisobutyl methanol 299.05
    2-phenylethanol 748.93
    styrene 878.4
    dioctyl adipate 438.87
    dimethyl sulfate 555.38
    ethyl butyrate 1149.84
    methyl lactate 390.1
    butyl lactate 510.51
    diethyl carbonate 808.94
    propanediol butyl ether 597.89
    triethyl orthoformate 658.89
    p-tert-butyltoluene 222.36
    methyl 4-tert-butylbenzoate 585.18
    morpholine 2772.59
    tert-butylamine 1014.74
    n-dodecanol 168.59
    dimethoxymethane 1374.55
    ethylene carbonate 1199.88
    cyrene 484.28
    2-ethoxyethyl acetate 1198.87
    2-ethylhexyl acetate 1171.28
    1,2,4-trichlorobenzene 1279.93
    4-methylpyridine 2471.45
    dibutyl ether 691.98
    2,6-dimethyl-4-heptanol 299.05
    DEF 1895.02
    dimethyl isosorbide 991.23
    tetrachloroethylene 2881.58
    eugenol 670.62
    triacetin 809.58
    span 80 545.96
    1,4-butanediol 340.48
    1,1-dichloroethane 3123.32
    2-methyl-1-pentanol 1046.41
    methyl formate 925.27
    2-methyl-1-butanol 1133.55
    n-decane 48.79
    butyronitrile 1892.54
    3,7-dimethyl-1-octanol 449.09
    1-chlorooctane 288.32
    1-chlorotetradecane 102.08
    n-nonane 44.13
    undecane 36.14
    tert-butylcyclohexane 123.73
    cyclooctane 57.63
    cyclopentanol 520.66
    tetrahydropyran 2321.22
    tert-amyl methyl ether 1156.39
    2,5,8-trioxanonane 1294.83
    1-hexene 725.25
    2-isopropoxyethanol 960.71
    2,2,2-trifluoroethanol 579.36
    methyl butyrate 1965.76

    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

Botanical

Name CAS Botanical Proportion
Blumea brevipes Blumea brevipes (Oliv. & Hiern) Willd., fam. Asteraceae (Compositae) 0.2%
Daphne tangutica flower concrete (China) Daphne tangutica Maxim., fam. Thymelaeaceae 0.42%
Boronia megastigma 91771-36-7 Boronia megastigma Nees., fam. Rutaceae 0.01%
Calamintha nepeta (France) Calamintha nepeta (L.) Savi ssp. nepeta, fam. Lamiaceae (Labiatae) 0.01%