Octyl 2-methylbutyrate

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  • Identifiers

    CAS number
    29811-50-5

    Molecular formula
    C13H26O2

    SMILES
    CCCCCCCCOC(=O)C(C)CC

    Retention indicies (RI)

    • Carbowax: 1624.5

  • Odor profile

    Fruity 87.76%
    Green 71.25%
    Herbal 64.89%
    Oily 60.09%
    Waxy 57.16%
    Fatty 56.98%
    Apple 51.5%
    Winey 48.09%
    Floral 46.39%
    Sweet 41.86%

    Scent© AI

  • Properties

    XLogP3-AA
    4.9

    Molecular weight
    214.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    254°C

    Flash point est.
    103.64 ˚C

  • Synonyms

    • Octyl 2-methylbutyrate
    • Octyl 2-methylbutanoate
    • 29811-50-5
    • Butanoic acid, 2-methyl-, octyl ester
    • n-Octyl 2-methyl butyrate
    • Butyric acid, 2-methyl-, octyl ester
    • FEMA No. 3604
    • Ent 33625
    • UNII-GY247262WX
    • Octyl 2-Methyl Butyrate
    • n-octyl 2-methylbutanoate
    • GY247262WX
    • EINECS 249-872-6
    • AI3-33625
    • octyl 2-methyl-butanoate
    • OCTYL 2-METHYLBUTYRATE [FHFI]
    • (+/-)-OCTYL 2-METHYLBUTYRATE
    • WE(8:0/4:0(2Me))
    • OCTYL 2-METHYLBUTYRATE, (+/-)-
    • FEMA 3604
    • octyl-2-methylbutanoate
    • octyl 2-methyl butanoate
    • SCHEMBL3504612
    • CHEBI:89870
    • DTXSID40865514
    • LMFA07010508
    • NS00051896
    • Q21547157
    • 249-872-6

  • Applications

    Octyl 2-methylbutyrate (CAS 29811-50-5) is a fruity ester (pear, apple, green-tropical, waxy nuance) used widely in flavor formulation for soft and alcoholic beverages, fruit-flavored drinks, confectionery, chewing gum, dairy, and baked goods to build, round, and add juiciness to fruit profiles; in perfumery, shampoos, soaps, detergents, and air-care as a top-to-mid fruity note that brightens pear–apple accords and improves substantivity due to the C8 chain; also applied as an off-note masker in household/industrial bases, in sensory research/screening and as an analytical (GC/olfactometry) reference; suitable for microencapsulation and beverage emulsions given its hydrophobicity and acid stability; used at low ppm to avoid heavy/waxy overtones and balanced with lighter esters.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 25163.81
    methanol 22530.3
    isopropanol 25055.16
    water 0.37
    ethyl acetate 32876.32
    n-propanol 22174.81
    acetone 42584.36
    n-butanol 20246.06
    acetonitrile 34004.07
    DMF 18866.31
    toluene 8912.53
    isobutanol 18436.16
    1,4-dioxane 23654.43
    methyl acetate 20672.96
    THF 24348.2
    2-butanone 31301.52
    n-pentanol 12937.87
    sec-butanol 22822.9
    n-hexane 7012.35
    ethylene glycol 661.07
    NMP 11901.57
    cyclohexane 9670.61
    DMSO 16308.04
    n-butyl acetate 26605.75
    n-octanol 5754.58
    chloroform 36617.03
    n-propyl acetate 22224.44
    acetic acid 11387.38
    dichloromethane 36673.8
    cyclohexanone 37234.61
    propylene glycol 1710.19
    isopropyl acetate 20055.28
    DMAc 11759.75
    2-ethoxyethanol 10644.15
    isopentanol 18879.48
    n-heptane 2542.92
    ethyl formate 14695.39
    1,2-dichloroethane 28372.38
    n-hexanol 11737.73
    2-methoxyethanol 14943.17
    isobutyl acetate 11096.11
    tetrachloromethane 7523.55
    n-pentyl acetate 14258.19
    transcutol 26205.75
    n-heptanol 5226.67
    ethylbenzene 5568.4
    MIBK 13045.75
    2-propoxyethanol 11786.56
    tert-butanol 26444.35
    MTBE 36222.62
    2-butoxyethanol 7119.09
    propionic acid 11010.56
    o-xylene 4762.85
    formic acid 1543.92
    diethyl ether 37188.97
    m-xylene 4836.56
    p-xylene 7641.41
    chlorobenzene 13297.14
    dimethyl carbonate 2812.14
    n-octane 1050.24
    formamide 3391.6
    cyclopentanone 25130.8
    2-pentanone 28265.84
    anisole 8269.67
    cyclopentyl methyl ether 17978.83
    gamma-butyrolactone 21295.72
    1-methoxy-2-propanol 11384.71
    pyridine 25554.92
    3-pentanone 16154.09
    furfural 12902.98
    n-dodecane 486.68
    diethylene glycol 3683.52
    diisopropyl ether 9428.74
    tert-amyl alcohol 22400.73
    acetylacetone 17212.09
    n-hexadecane 596.97
    acetophenone 7221.13
    methyl propionate 14854.79
    isopentyl acetate 19992.83
    trichloroethylene 40137.07
    n-nonanol 4468.4
    cyclohexanol 19300.86
    benzyl alcohol 5377.28
    2-ethylhexanol 8318.26
    isooctanol 4754.77
    dipropyl ether 13335.74
    1,2-dichlorobenzene 9765.2
    ethyl lactate 3402.19
    propylene carbonate 11166.09
    n-methylformamide 10785.11
    2-pentanol 17028.24
    n-pentane 4428.76
    1-propoxy-2-propanol 11044.57
    1-methoxy-2-propyl acetate 10375.13
    2-(2-methoxypropoxy) propanol 3934.13
    mesitylene 3186.95
    ε-caprolactone 26413.86
    p-cymene 2834.71
    epichlorohydrin 25043.53
    1,1,1-trichloroethane 28696.77
    2-aminoethanol 3137.34
    morpholine-4-carbaldehyde 11668.48
    sulfolane 15116.25
    2,2,4-trimethylpentane 1619.76
    2-methyltetrahydrofuran 30451.39
    n-hexyl acetate 14367.45
    isooctane 1295.7
    2-(2-butoxyethoxy)ethanol 6184.57
    sec-butyl acetate 14269.74
    tert-butyl acetate 15539.25
    decalin 2621.58
    glycerin 1538.04
    diglyme 13875.97
    acrylic acid 5808.67
    isopropyl myristate 3526.14
    n-butyric acid 24573.27
    acetyl acetate 11424.2
    di(2-ethylhexyl) phthalate 2104.85
    ethyl propionate 15691.36
    nitromethane 23082.65
    1,2-diethoxyethane 19991.33
    benzonitrile 12092.01
    trioctyl phosphate 1810.34
    1-bromopropane 24239.5
    gamma-valerolactone 26412.98
    n-decanol 2682.4
    triethyl phosphate 2715.84
    4-methyl-2-pentanol 7311.12
    propionitrile 23978.33
    vinylene carbonate 9685.07
    1,1,2-trichlorotrifluoroethane 10982.16
    DMS 5501.43
    cumene 3233.54
    2-octanol 5037.82
    2-hexanone 19710.77
    octyl acetate 4363.16
    limonene 5413.57
    1,2-dimethoxyethane 24058.65
    ethyl orthosilicate 2938.4
    tributyl phosphate 2643.19
    diacetone alcohol 9708.02
    N,N-dimethylaniline 4534.14
    acrylonitrile 19457.75
    aniline 9454.22
    1,3-propanediol 6889.73
    bromobenzene 14762.1
    dibromomethane 28726.36
    1,1,2,2-tetrachloroethane 31335.79
    2-methyl-cyclohexyl acetate 5931.33
    tetrabutyl urea 3130.13
    diisobutyl methanol 4104.69
    2-phenylethanol 5149.53
    styrene 7860.85
    dioctyl adipate 3917.87
    dimethyl sulfate 3309.37
    ethyl butyrate 14338.34
    methyl lactate 2934.66
    butyl lactate 5911.42
    diethyl carbonate 6100.17
    propanediol butyl ether 4963.08
    triethyl orthoformate 6650.46
    p-tert-butyltoluene 2522.31
    methyl 4-tert-butylbenzoate 4238.07
    morpholine 32844.08
    tert-butylamine 19149.59
    n-dodecanol 1781.23
    dimethoxymethane 11284.78
    ethylene carbonate 10631.14
    cyrene 2651.02
    2-ethoxyethyl acetate 11595.75
    2-ethylhexyl acetate 14263.41
    1,2,4-trichlorobenzene 9626.87
    4-methylpyridine 26003.57
    dibutyl ether 13801.61
    2,6-dimethyl-4-heptanol 4104.69
    DEF 23729.72
    dimethyl isosorbide 6092.54
    tetrachloroethylene 19831.59
    eugenol 3753.97
    triacetin 5839.28
    span 80 4160.79
    1,4-butanediol 2623.93
    1,1-dichloroethane 35948.92
    2-methyl-1-pentanol 11887.06
    methyl formate 6443.36
    2-methyl-1-butanol 17259.84
    n-decane 1208.58
    butyronitrile 31183.32
    3,7-dimethyl-1-octanol 5490.4
    1-chlorooctane 5088.32
    1-chlorotetradecane 1317.49
    n-nonane 1390.49
    undecane 708.73
    tert-butylcyclohexane 2257.76
    cyclooctane 2094.93
    cyclopentanol 14851.14
    tetrahydropyran 43824.46
    tert-amyl methyl ether 18544.95
    2,5,8-trioxanonane 6209.68
    1-hexene 20094.64
    2-isopropoxyethanol 8304.52
    2,2,2-trifluoroethanol 2383.49
    methyl butyrate 25268.33

    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
Shanqiu Anaphalis margaritacea (L.) Benth.et Hook.(Shanqiu),fam.Asteraceae (Comp.) 0.11%
Ambrette seed 2 8015-62-1 Hibiscus abelmoschus L. (Abelmoschus moschatus Moench), fam. Malvaceae 0.1%
Genet absolute 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Tordylium pustulosum fruit (Turkey) Tordylium pustulosum Boiss., fam. Apiaceae (Umbelliferae) 5.5%