2-Methylbutyl benzoate

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  • Identifiers

    CAS number
    52513-03-8

    Molecular formula
    C12H16O2

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

  • Odor profile

    Fruity 83.7%
    Sweet 76.33%
    Floral 75.52%
    Balsamic 75.4%
    Green 66.15%
    Herbal 46.58%
    Woody 39.16%
    Powdery 33.46%
    Rose 33.29%
    Spicy 30.36%

    Scent© AI

  • Properties

    XLogP3-AA
    4.0

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    256°C

    Flash point est.
    106.2 ˚C

  • Synonyms

    • 2-Methylbutyl benzoate
    • 52513-03-8
    • 1-Butanol, 2-methyl-, benzoate
    • 1-Butanol, 2-methyl-, 1-benzoate
    • EINECS 257-982-0
    • DTXSID00866269
    • 2-methyl butyl benzoate
    • 2-Methylbutyl benzoic acid
    • SCHEMBL442774
    • DTXCID90814572
    • Benzoic acid, 2-methylbutyl ester
    • 2-methylbutyl benzoate, AldrichCPR
    • AKOS006292573
    • DB-314161
    • NS00057603
    • 257-982-0

  • Applications

    2-Methylbutyl benzoate (CAS 52513-03-8) is an aromatic ester used primarily as a fragrance ingredient in perfumery and personal-care products, delivering sweet, fruity and lightly floral facets that round, fix and extend accords in fine fragrances, air fresheners, scented candles, shampoos, body washes and detergents; in flavor applications it is employed at very low levels as a supporting note to add apple–berry–cherry nuances to beverages, confectionery, baked goods and chewing gum; it is also useful as a high-aroma solvent/co-solvent for certain resinous perfume materials, as a sensory modifier in formulations, and as a reference material/intermediate in research on benzoate esters, including stability/hydrolysis studies and odor partitioning behavior.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3691.56
    methanol 4132.32
    isopropanol 2034.5
    water 0.5
    ethyl acetate 3928.87
    n-propanol 2708.28
    acetone 3657.76
    n-butanol 2556.53
    acetonitrile 4072.02
    DMF 3828.09
    toluene 1369.64
    isobutanol 1964.37
    1,4-dioxane 3181.2
    methyl acetate 2966.92
    THF 2151.12
    2-butanone 3402.37
    n-pentanol 1342.39
    sec-butanol 2201.92
    n-hexane 185.4
    ethylene glycol 231.02
    NMP 1412.29
    cyclohexane 329.88
    DMSO 1737.74
    n-butyl acetate 2433.24
    n-octanol 527.76
    chloroform 5151.73
    n-propyl acetate 1878.05
    acetic acid 2180.6
    dichloromethane 4886.36
    cyclohexanone 3045.73
    propylene glycol 405.2
    isopropyl acetate 1843.19
    DMAc 2810.61
    2-ethoxyethanol 1485.17
    isopentanol 2086.2
    n-heptane 66.92
    ethyl formate 1823.49
    1,2-dichloroethane 4080.72
    n-hexanol 1512.61
    2-methoxyethanol 2759.79
    isobutyl acetate 1006.92
    tetrachloromethane 351.26
    n-pentyl acetate 946.94
    transcutol 5443.85
    n-heptanol 531.71
    ethylbenzene 773.84
    MIBK 1246.21
    2-propoxyethanol 1954.37
    tert-butanol 2044.54
    MTBE 2467.0
    2-butoxyethanol 915.82
    propionic acid 1502.99
    o-xylene 658.25
    formic acid 536.44
    diethyl ether 3280.62
    m-xylene 662.41
    p-xylene 886.19
    chlorobenzene 1925.48
    dimethyl carbonate 632.79
    n-octane 38.32
    formamide 1306.33
    cyclopentanone 2280.45
    2-pentanone 2717.03
    anisole 1536.04
    cyclopentyl methyl ether 1257.36
    gamma-butyrolactone 2114.81
    1-methoxy-2-propanol 1831.07
    pyridine 3953.29
    3-pentanone 1792.17
    furfural 2250.74
    n-dodecane 36.11
    diethylene glycol 974.47
    diisopropyl ether 595.33
    tert-amyl alcohol 1953.67
    acetylacetone 2114.37
    n-hexadecane 42.63
    acetophenone 1304.38
    methyl propionate 2034.74
    isopentyl acetate 1963.55
    trichloroethylene 7057.11
    n-nonanol 445.21
    cyclohexanol 1436.36
    benzyl alcohol 1044.21
    2-ethylhexanol 786.76
    isooctanol 463.93
    dipropyl ether 791.19
    1,2-dichlorobenzene 1454.42
    ethyl lactate 499.78
    propylene carbonate 1525.87
    n-methylformamide 1885.63
    2-pentanol 1530.4
    n-pentane 152.06
    1-propoxy-2-propanol 1314.0
    1-methoxy-2-propyl acetate 1472.44
    2-(2-methoxypropoxy) propanol 808.71
    mesitylene 343.88
    ε-caprolactone 2542.47
    p-cymene 292.88
    epichlorohydrin 3734.44
    1,1,1-trichloroethane 2789.11
    2-aminoethanol 811.46
    morpholine-4-carbaldehyde 1902.85
    sulfolane 1563.29
    2,2,4-trimethylpentane 86.84
    2-methyltetrahydrofuran 2189.86
    n-hexyl acetate 1235.81
    isooctane 68.29
    2-(2-butoxyethoxy)ethanol 1275.61
    sec-butyl acetate 1279.93
    tert-butyl acetate 1484.66
    decalin 149.48
    glycerin 418.18
    diglyme 2530.93
    acrylic acid 1133.05
    isopropyl myristate 382.47
    n-butyric acid 2844.78
    acetyl acetate 1457.94
    di(2-ethylhexyl) phthalate 300.02
    ethyl propionate 1507.39
    nitromethane 3911.0
    1,2-diethoxyethane 2054.45
    benzonitrile 1814.27
    trioctyl phosphate 216.38
    1-bromopropane 2358.58
    gamma-valerolactone 3070.05
    n-decanol 316.28
    triethyl phosphate 369.76
    4-methyl-2-pentanol 711.73
    propionitrile 2843.34
    vinylene carbonate 1571.81
    1,1,2-trichlorotrifluoroethane 1713.38
    DMS 877.07
    cumene 415.74
    2-octanol 378.45
    2-hexanone 1764.13
    octyl acetate 498.49
    limonene 444.68
    1,2-dimethoxyethane 2906.26
    ethyl orthosilicate 356.52
    tributyl phosphate 321.3
    diacetone alcohol 1290.97
    N,N-dimethylaniline 728.12
    acrylonitrile 3221.71
    aniline 1458.95
    1,3-propanediol 1436.65
    bromobenzene 2016.48
    dibromomethane 3334.83
    1,1,2,2-tetrachloroethane 4919.12
    2-methyl-cyclohexyl acetate 676.89
    tetrabutyl urea 403.93
    diisobutyl methanol 382.16
    2-phenylethanol 1065.35
    styrene 1119.88
    dioctyl adipate 504.54
    dimethyl sulfate 590.7
    ethyl butyrate 1311.48
    methyl lactate 611.36
    butyl lactate 601.24
    diethyl carbonate 825.07
    propanediol butyl ether 769.04
    triethyl orthoformate 655.35
    p-tert-butyltoluene 269.02
    methyl 4-tert-butylbenzoate 627.39
    morpholine 4011.35
    tert-butylamine 1303.24
    n-dodecanol 231.43
    dimethoxymethane 1955.44
    ethylene carbonate 1373.41
    cyrene 505.91
    2-ethoxyethyl acetate 1307.61
    2-ethylhexyl acetate 1329.5
    1,2,4-trichlorobenzene 1439.39
    4-methylpyridine 3932.01
    dibutyl ether 818.77
    2,6-dimethyl-4-heptanol 382.16
    DEF 2978.45
    dimethyl isosorbide 1040.34
    tetrachloroethylene 2719.75
    eugenol 700.44
    triacetin 760.83
    span 80 630.21
    1,4-butanediol 422.52
    1,1-dichloroethane 3982.63
    2-methyl-1-pentanol 1343.61
    methyl formate 1212.15
    2-methyl-1-butanol 2097.44
    n-decane 60.23
    butyronitrile 3178.55
    3,7-dimethyl-1-octanol 609.23
    1-chlorooctane 375.25
    1-chlorotetradecane 128.36
    n-nonane 56.38
    undecane 44.74
    tert-butylcyclohexane 123.95
    cyclooctane 75.69
    cyclopentanol 1003.48
    tetrahydropyran 3567.88
    tert-amyl methyl ether 1484.56
    2,5,8-trioxanonane 1400.46
    1-hexene 1056.14
    2-isopropoxyethanol 1034.07
    2,2,2-trifluoroethanol 474.75
    methyl butyrate 2284.39

    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
Inula verbascifolia ssp. parnassica Inula verbascifolia Hausskn., ssp. parnassia Tutin, fam. Asteraceae 0.01%