2-Methylbutyl octanoate

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  • Identifiers

    CAS number
    67121-39-5

    Molecular formula
    C13H26O2

    SMILES
    CCCCCCCC(=O)OCC(C)CC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 89.89%
    Oily 71.45%
    Winey 66.79%
    Green 62.01%
    Fatty 59.92%
    Cognac 52.84%
    Herbal 52.8%
    Apple 48.48%
    Waxy 48.3%
    Sweet 41.26%

     

    Flavor
    Fruity 76.22%
    Green 67.92%
    Waxy 54.09%
    Sweet 45.08%
    Oily 43.2%
    Herbal 42.64%
    Apple 42.34%
    Tropical 39.48%
    Floral 36.46%
    Pear 35.14%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    8.01 (weak base)

    Molecular weight
    214.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    252°C

    Flash point

    • 104.41 ˚C est.

  • Synonyms

    • 2-Methylbutyl octanoate
    • 67121-39-5
    • DTXSID501018126
    • Octanoic acid, 2-methylbutyl ester
    • RefChem:88279
    • DTXCID50221026
    • 614-019-2
    • XZLBJDGPIWDVIJ-UHFFFAOYSA-N
    • 2-methyl butyl octanoate
    • (-)-2-Methylbutyl octanoate
    • SCHEMBL4624176
    • SCHEMBL28128482
    • CHEBI:180113
    • LMFA07010681
    • 67121-39-5

  • Applications

    2-Methylbutyl octanoate, CAS 67121-39-5, is primarily used as a fragrance and odorant ingredient in perfumery and cosmetics, imparting a fruity, sweet note. It is also evaluated for flavor formulation applications, potentially contributing fruity aroma in food-related flavorings. In household and cleaning products, it can serve as a scent additive to create pleasant fragrances. As an ester with fragrance properties, it may be used in coatings and inks as an odorant additive, and can be considered in adhesive formulations to impart fragrance. Actual usage depends on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10450.18
    methanol 8817.26
    isopropanol 9526.88
    water 0.12
    ethyl acetate 13419.21
    n-propanol 8307.88
    acetone 15885.53
    n-butanol 7771.52
    acetonitrile 9464.69
    DMF 7575.23
    toluene 3615.49
    isobutanol 6690.81
    1,4-dioxane 9211.51
    methyl acetate 7684.76
    THF 11862.78
    2-butanone 11683.96
    n-pentanol 4950.61
    sec-butanol 8350.57
    n-hexane 2248.85
    ethylene glycol 327.52
    NMP 4691.98
    cyclohexane 3156.95
    DMSO 7548.79
    n-butyl acetate 10530.21
    n-octanol 2110.31
    chloroform 13514.96
    n-propyl acetate 8023.64
    acetic acid 4488.84
    dichloromethane 13579.12
    cyclohexanone 14254.61
    propylene glycol 917.29
    isopropyl acetate 8395.1
    DMAc 5084.79
    2-ethoxyethanol 4147.62
    isopentanol 7193.27
    n-heptane 806.76
    ethyl formate 5233.84
    1,2-dichloroethane 10547.05
    n-hexanol 5119.72
    2-methoxyethanol 6393.63
    isobutyl acetate 4245.63
    tetrachloromethane 2353.91
    n-pentyl acetate 5006.18
    transcutol 12828.65
    n-heptanol 1964.19
    ethylbenzene 2168.25
    MIBK 5398.45
    2-propoxyethanol 5299.44
    tert-butanol 10062.03
    MTBE 12588.67
    2-butoxyethanol 3044.91
    propionic acid 3938.86
    o-xylene 2028.96
    formic acid 655.04
    diethyl ether 12231.2
    m-xylene 2182.91
    p-xylene 2984.98
    chlorobenzene 4932.58
    dimethyl carbonate 1090.45
    n-octane 325.58
    formamide 1295.88
    cyclopentanone 9556.36
    2-pentanone 10723.64
    anisole 3302.72
    cyclopentyl methyl ether 7141.74
    gamma-butyrolactone 8009.35
    1-methoxy-2-propanol 5349.19
    pyridine 9670.07
    3-pentanone 5637.0
    furfural 5585.29
    n-dodecane 178.68
    diethylene glycol 2014.83
    diisopropyl ether 3330.77
    tert-amyl alcohol 8117.17
    acetylacetone 7572.5
    n-hexadecane 218.72
    acetophenone 3009.41
    methyl propionate 5630.44
    isopentyl acetate 8369.27
    trichloroethylene 15415.53
    n-nonanol 1666.56
    cyclohexanol 7154.89
    benzyl alcohol 2357.24
    2-ethylhexanol 3457.98
    isooctanol 1772.63
    dipropyl ether 4921.36
    1,2-dichlorobenzene 3846.34
    ethyl lactate 1460.27
    propylene carbonate 4791.03
    n-methylformamide 3539.5
    2-pentanol 6310.96
    n-pentane 1346.02
    1-propoxy-2-propanol 4965.96
    1-methoxy-2-propyl acetate 4923.91
    2-(2-methoxypropoxy) propanol 2225.32
    mesitylene 1334.99
    ε-caprolactone 10195.1
    p-cymene 1183.54
    epichlorohydrin 10138.4
    1,1,1-trichloroethane 10178.31
    2-aminoethanol 1384.42
    morpholine-4-carbaldehyde 5287.2
    sulfolane 6492.94
    2,2,4-trimethylpentane 529.43
    2-methyltetrahydrofuran 12211.69
    n-hexyl acetate 5655.93
    isooctane 450.84
    2-(2-butoxyethoxy)ethanol 3291.67
    sec-butyl acetate 5438.2
    tert-butyl acetate 6511.36
    decalin 952.22
    glycerin 854.66
    diglyme 6621.96
    acrylic acid 2175.77
    isopropyl myristate 1561.08
    n-butyric acid 9449.2
    acetyl acetate 4887.11
    di(2-ethylhexyl) phthalate 1083.7
    ethyl propionate 5802.46
    nitromethane 7877.79
    1,2-diethoxyethane 7606.8
    benzonitrile 4653.09
    trioctyl phosphate 837.68
    1-bromopropane 8243.2
    gamma-valerolactone 11039.43
    n-decanol 1053.57
    triethyl phosphate 1257.79
    4-methyl-2-pentanol 2976.62
    propionitrile 7267.28
    vinylene carbonate 3830.41
    1,1,2-trichlorotrifluoroethane 4665.25
    DMS 2477.93
    cumene 1281.85
    2-octanol 1790.67
    2-hexanone 7305.68
    octyl acetate 1821.23
    limonene 2312.36
    1,2-dimethoxyethane 9148.39
    ethyl orthosilicate 1324.81
    tributyl phosphate 1206.89
    diacetone alcohol 4478.32
    N,N-dimethylaniline 1872.55
    acrylonitrile 6073.5
    aniline 3518.26
    1,3-propanediol 3057.43
    bromobenzene 5606.31
    dibromomethane 10203.19
    1,1,2,2-tetrachloroethane 12282.39
    2-methyl-cyclohexyl acetate 2770.12
    tetrabutyl urea 1404.68
    diisobutyl methanol 1804.05
    2-phenylethanol 2451.29
    styrene 2966.27
    dioctyl adipate 1966.5
    dimethyl sulfate 1383.34
    ethyl butyrate 5687.1
    methyl lactate 1344.49
    butyl lactate 2531.1
    diethyl carbonate 2591.75
    propanediol butyl ether 2308.03
    triethyl orthoformate 2787.48
    p-tert-butyltoluene 1100.75
    methyl 4-tert-butylbenzoate 2040.67
    morpholine 13372.08
    tert-butylamine 6754.86
    n-dodecanol 743.59
    dimethoxymethane 4505.32
    ethylene carbonate 4027.53
    cyrene 1445.47
    2-ethoxyethyl acetate 4625.57
    2-ethylhexyl acetate 5924.43
    1,2,4-trichlorobenzene 3983.16
    4-methylpyridine 9588.24
    dibutyl ether 4940.39
    2,6-dimethyl-4-heptanol 1804.05
    DEF 8510.81
    dimethyl isosorbide 3214.1
    tetrachloroethylene 7514.2
    eugenol 1883.72
    triacetin 2859.64
    span 80 2287.23
    1,4-butanediol 1138.71
    1,1-dichloroethane 12483.06
    2-methyl-1-pentanol 4434.88
    methyl formate 2151.98
    2-methyl-1-butanol 6184.01
    n-decane 396.06
    butyronitrile 9900.06
    3,7-dimethyl-1-octanol 2264.83
    1-chlorooctane 1799.04
    1-chlorotetradecane 520.82
    n-nonane 439.03
    undecane 249.55
    tert-butylcyclohexane 813.0
    cyclooctane 679.85
    cyclopentanol 5563.67
    tetrahydropyran 16164.75
    tert-amyl methyl ether 6469.89
    2,5,8-trioxanonane 3466.98
    1-hexene 6851.56
    2-isopropoxyethanol 3347.89
    2,2,2-trifluoroethanol 887.29
    methyl butyrate 9152.43

    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