butyl (2S)-2-methylbutanoate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    72447-48-4

    Molecular formula
    C9H18O2

    SMILES
    CCCCOC(=O)[C@@H](C)CC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 97.31%
    Apple 77.35%
    Green 72.22%
    Tropical 63.14%
    Pineapple 62.3%
    Sweet 60.59%
    Banana 55.54%
    Pear 47.6%
    Ripe 45.98%
    Ethereal 45.08%

     

    Flavor
    Fruity 93.13%
    Green 79.48%
    Sweet 71.48%
    Apple 69.16%
    Tropical 50.72%
    Pineapple 50.67%
    Berry 47.68%
    Waxy 44.31%
    Pear 43.78%
    Fruit 40.52%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.4 (weak base)

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    176°C

    Flash point

    • 60.4 ˚C est.

  • Synonyms

    • butyl (2S)-2-methylbutanoate
    • SCHEMBL8954874
    • DTXSID10273925
    • OTKQNSSMCDLVQV-QMMMGPOBSA-N
    • 72447-48-4
    • 72447-48-4

  • Applications

    butyl (2S)-2-methylbutanoate (CAS 72447-48-4) is commonly used as an odorant in fragrances and flavor formulations, contributing fruity, pear-like notes to perfumery and taste products. It is often employed as a flavoring agent in food and beverage applications, providing subtle fruity character. In cosmetics and personal care, it serves as a fragrance ingredient to impart pleasant scent in products such as creams and deodorants. In household products and air fresheners, it is used to add or stabilize fragrance profiles. Additionally, it can function as an intermediate in the synthesis of other aroma chemicals in industrial manufacturing, where its chiral ester structure helps in building more complex fragrance compounds. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12478.67
    methanol 12554.95
    isopropanol 11346.01
    water 5.16
    ethyl acetate 8971.86
    n-propanol 9746.16
    acetone 12540.04
    n-butanol 8936.45
    acetonitrile 13299.79
    DMF 8182.26
    toluene 3241.29
    isobutanol 8841.51
    1,4-dioxane 10649.71
    methyl acetate 7157.09
    THF 9657.91
    2-butanone 9120.29
    n-pentanol 6463.56
    sec-butanol 10945.01
    n-hexane 2898.22
    ethylene glycol 851.79
    NMP 6440.6
    cyclohexane 3992.23
    DMSO 6092.68
    n-butyl acetate 8998.64
    n-octanol 3748.23
    chloroform 23816.25
    n-propyl acetate 6572.34
    acetic acid 11211.08
    dichloromethane 18396.64
    cyclohexanone 12860.46
    propylene glycol 1621.02
    isopropyl acetate 5156.1
    DMAc 5304.5
    2-ethoxyethanol 4925.53
    isopentanol 8354.48
    n-heptane 1160.34
    ethyl formate 6226.68
    1,2-dichloroethane 11024.24
    n-hexanol 6681.9
    2-methoxyethanol 6935.61
    isobutyl acetate 3561.38
    tetrachloromethane 4500.6
    n-pentyl acetate 5064.69
    transcutol 11973.8
    n-heptanol 3175.67
    ethylbenzene 2518.93
    MIBK 3823.29
    2-propoxyethanol 5746.15
    tert-butanol 11618.07
    MTBE 10381.09
    2-butoxyethanol 3841.59
    propionic acid 7010.9
    o-xylene 2094.15
    formic acid 2147.24
    diethyl ether 9031.59
    m-xylene 1916.63
    p-xylene 3833.35
    chlorobenzene 6709.42
    dimethyl carbonate 1316.08
    n-octane 605.45
    formamide 2963.42
    cyclopentanone 9635.23
    2-pentanone 7395.27
    anisole 3921.88
    cyclopentyl methyl ether 5509.5
    gamma-butyrolactone 10131.88
    1-methoxy-2-propanol 4637.16
    pyridine 11884.12
    3-pentanone 4559.01
    furfural 7862.29
    n-dodecane 375.82
    diethylene glycol 2457.65
    diisopropyl ether 2614.14
    tert-amyl alcohol 10940.89
    acetylacetone 5476.55
    n-hexadecane 437.19
    acetophenone 3551.66
    methyl propionate 4481.01
    isopentyl acetate 7173.41
    trichloroethylene 20192.28
    n-nonanol 2933.7
    cyclohexanol 9129.59
    benzyl alcohol 3339.79
    2-ethylhexanol 4255.28
    isooctanol 2698.42
    dipropyl ether 3926.58
    1,2-dichlorobenzene 5180.44
    ethyl lactate 1543.08
    propylene carbonate 5792.36
    n-methylformamide 5665.84
    2-pentanol 7227.18
    n-pentane 1818.33
    1-propoxy-2-propanol 4691.24
    1-methoxy-2-propyl acetate 3449.09
    2-(2-methoxypropoxy) propanol 2288.58
    mesitylene 1373.49
    ε-caprolactone 9920.14
    p-cymene 1458.45
    epichlorohydrin 10910.97
    1,1,1-trichloroethane 13339.98
    2-aminoethanol 2668.15
    morpholine-4-carbaldehyde 5888.74
    sulfolane 7735.06
    2,2,4-trimethylpentane 876.42
    2-methyltetrahydrofuran 10576.28
    n-hexyl acetate 6386.74
    isooctane 640.98
    2-(2-butoxyethoxy)ethanol 3435.59
    sec-butyl acetate 3977.69
    tert-butyl acetate 4238.15
    decalin 1273.52
    glycerin 1526.76
    diglyme 6532.77
    acrylic acid 5177.39
    isopropyl myristate 1828.64
    n-butyric acid 11639.35
    acetyl acetate 4376.47
    di(2-ethylhexyl) phthalate 1342.28
    ethyl propionate 4248.8
    nitromethane 12635.0
    1,2-diethoxyethane 6179.6
    benzonitrile 7246.33
    trioctyl phosphate 1074.82
    1-bromopropane 8515.92
    gamma-valerolactone 10739.37
    n-decanol 1900.54
    triethyl phosphate 1299.5
    4-methyl-2-pentanol 3130.45
    propionitrile 10064.85
    vinylene carbonate 5582.58
    1,1,2-trichlorotrifluoroethane 6409.67
    DMS 2536.04
    cumene 1676.26
    2-octanol 2888.99
    2-hexanone 6264.19
    octyl acetate 2343.3
    limonene 2414.41
    1,2-dimethoxyethane 9285.82
    ethyl orthosilicate 1363.61
    tributyl phosphate 1493.95
    diacetone alcohol 3581.56
    N,N-dimethylaniline 2328.81
    acrylonitrile 9718.72
    aniline 4450.69
    1,3-propanediol 4595.21
    bromobenzene 7343.0
    dibromomethane 13527.41
    1,1,2,2-tetrachloroethane 16131.17
    2-methyl-cyclohexyl acetate 2655.08
    tetrabutyl urea 1720.08
    diisobutyl methanol 1978.85
    2-phenylethanol 3224.64
    styrene 3467.08
    dioctyl adipate 2148.09
    dimethyl sulfate 1648.46
    ethyl butyrate 4431.56
    methyl lactate 1494.96
    butyl lactate 2733.23
    diethyl carbonate 2636.32
    propanediol butyl ether 3325.94
    triethyl orthoformate 2545.28
    p-tert-butyltoluene 1361.25
    methyl 4-tert-butylbenzoate 2392.05
    morpholine 12628.29
    tert-butylamine 8958.77
    n-dodecanol 1315.94
    dimethoxymethane 3610.21
    ethylene carbonate 5361.17
    cyrene 1659.76
    2-ethoxyethyl acetate 4036.72
    2-ethylhexyl acetate 5146.87
    1,2,4-trichlorobenzene 5243.49
    4-methylpyridine 11728.96
    dibutyl ether 4962.96
    2,6-dimethyl-4-heptanol 1978.85
    DEF 7038.06
    dimethyl isosorbide 3190.54
    tetrachloroethylene 11228.55
    eugenol 2331.67
    triacetin 3014.0
    span 80 2673.46
    1,4-butanediol 2072.0
    1,1-dichloroethane 15087.56
    2-methyl-1-pentanol 6345.63
    methyl formate 3943.93
    2-methyl-1-butanol 8090.04
    n-decane 794.16
    butyronitrile 12606.78
    3,7-dimethyl-1-octanol 3364.12
    1-chlorooctane 2727.51
    1-chlorotetradecane 844.19
    n-nonane 894.72
    undecane 514.9
    tert-butylcyclohexane 1181.8
    cyclooctane 863.66
    cyclopentanol 7485.65
    tetrahydropyran 14040.59
    tert-amyl methyl ether 6009.79
    2,5,8-trioxanonane 3294.55
    1-hexene 7137.07
    2-isopropoxyethanol 3595.72
    2,2,2-trifluoroethanol 2330.42
    methyl butyrate 7381.91

    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