3-Methylbutyl 2-methylheptanoate

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  • Identifiers

    CAS number
    94133-55-8

    Molecular formula
    C13H26O2

    SMILES
    CCCCCC(C)C(=O)OCCC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 84.95%
    Oily 65.55%
    Herbal 64.01%
    Fatty 53.78%
    Winey 51.71%
    Green 50.62%
    Apple 49.63%
    Floral 47.47%
    Waxy 43.37%
    Sweet 39.82%

     

    Flavor
    Fruity 80.79%
    Green 72.37%
    Waxy 50.21%
    Apple 48.92%
    Tropical 46.79%
    Oily 42.41%
    Sweet 42.33%
    Floral 40.09%
    Pear 36.69%
    Berry 33.2%

     

    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.
    243°C

    Flash point

    • 99.86 ˚C est.

  • Synonyms

    • 3-Methylbutyl 2-methylheptanoate
    • 94133-55-8
    • EINECS 302-716-1
    • DTXSID80916392
    • RefChem:94851
    • DTXCID201345354
    • 302-716-1
    • SCHEMBL7217380
    • LRFCJZFOGFVMEL-UHFFFAOYSA-N
    • NS00063033
    • Heptanoic acid, 2-methyl-, 3-methylbutyl ester
    • 94133-55-8

  • Applications

    Chemical name: 3-Methylbutyl 2-methylheptanoate; CAS 94133-55-8 is an ester commonly used in fragrance and personal care applications. It is primarily employed as a fragrance ingredient in perfumery and cosmetics, contributing fruity notes; it may also be considered as an aroma component in related fragrance formulations. Additionally, this ester can function as a solvent or processing aid in personal care formulations and household products, as well as in coatings and inks. It may be used as an intermediate or precursor in fragrance synthesis. In the polymer/plastics arena, it may be used as a plasticizer or processing aid to modify material properties. Its use is typically subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16076.98
    methanol 14323.42
    isopropanol 14743.67
    water 0.6
    ethyl acetate 19260.44
    n-propanol 12998.44
    acetone 22763.99
    n-butanol 12999.63
    acetonitrile 14764.68
    DMF 10765.31
    toluene 5507.91
    isobutanol 11377.24
    1,4-dioxane 14170.39
    methyl acetate 10346.7
    THF 17557.21
    2-butanone 16256.29
    n-pentanol 7757.74
    sec-butanol 13737.41
    n-hexane 4842.0
    ethylene glycol 612.61
    NMP 8101.53
    cyclohexane 6242.85
    DMSO 8906.21
    n-butyl acetate 15852.76
    n-octanol 3529.33
    chloroform 21363.96
    n-propyl acetate 10771.55
    acetic acid 9020.27
    dichloromethane 19444.1
    cyclohexanone 21663.81
    propylene glycol 1489.98
    isopropyl acetate 12913.33
    DMAc 7449.53
    2-ethoxyethanol 6225.91
    isopentanol 12287.86
    n-heptane 1508.07
    ethyl formate 7889.46
    1,2-dichloroethane 15521.46
    n-hexanol 8442.33
    2-methoxyethanol 9342.52
    isobutyl acetate 5870.87
    tetrachloromethane 4672.91
    n-pentyl acetate 7558.89
    transcutol 19072.21
    n-heptanol 3375.3
    ethylbenzene 3502.18
    MIBK 8494.81
    2-propoxyethanol 8273.35
    tert-butanol 16050.14
    MTBE 19936.72
    2-butoxyethanol 4693.53
    propionic acid 6798.44
    o-xylene 3192.53
    formic acid 1522.43
    diethyl ether 19339.47
    m-xylene 3406.85
    p-xylene 5121.82
    chlorobenzene 8015.02
    dimethyl carbonate 1797.78
    n-octane 578.82
    formamide 2620.48
    cyclopentanone 14028.18
    2-pentanone 15999.53
    anisole 4858.87
    cyclopentyl methyl ether 11525.26
    gamma-butyrolactone 12840.26
    1-methoxy-2-propanol 7625.08
    pyridine 13729.48
    3-pentanone 8938.85
    furfural 8602.3
    n-dodecane 301.89
    diethylene glycol 3237.95
    diisopropyl ether 6116.8
    tert-amyl alcohol 14397.86
    acetylacetone 11098.01
    n-hexadecane 365.98
    acetophenone 4405.62
    methyl propionate 8559.09
    isopentyl acetate 12621.88
    trichloroethylene 24806.64
    n-nonanol 2866.99
    cyclohexanol 12361.05
    benzyl alcohol 3514.96
    2-ethylhexanol 5719.21
    isooctanol 3002.67
    dipropyl ether 7458.03
    1,2-dichlorobenzene 6155.82
    ethyl lactate 2058.06
    propylene carbonate 7599.38
    n-methylformamide 5696.03
    2-pentanol 10922.13
    n-pentane 2852.72
    1-propoxy-2-propanol 7538.05
    1-methoxy-2-propyl acetate 7243.35
    2-(2-methoxypropoxy) propanol 3161.62
    mesitylene 2207.4
    ε-caprolactone 16284.2
    p-cymene 1933.62
    epichlorohydrin 15172.0
    1,1,1-trichloroethane 17466.34
    2-aminoethanol 2399.94
    morpholine-4-carbaldehyde 8305.38
    sulfolane 9619.39
    2,2,4-trimethylpentane 1232.05
    2-methyltetrahydrofuran 19322.94
    n-hexyl acetate 8986.52
    isooctane 957.63
    2-(2-butoxyethoxy)ethanol 4940.94
    sec-butyl acetate 7911.19
    tert-butyl acetate 9863.82
    decalin 1921.41
    glycerin 1431.7
    diglyme 9349.76
    acrylic acid 4099.91
    isopropyl myristate 2352.83
    n-butyric acid 15871.41
    acetyl acetate 7973.13
    di(2-ethylhexyl) phthalate 1622.43
    ethyl propionate 8097.17
    nitromethane 13687.72
    1,2-diethoxyethane 10878.09
    benzonitrile 6901.08
    trioctyl phosphate 1293.63
    1-bromopropane 12393.1
    gamma-valerolactone 16032.18
    n-decanol 1827.82
    triethyl phosphate 1791.68
    4-methyl-2-pentanol 5284.36
    propionitrile 11318.12
    vinylene carbonate 6089.62
    1,1,2-trichlorotrifluoroethane 7622.81
    DMS 3801.22
    cumene 2173.73
    2-octanol 3059.15
    2-hexanone 10397.75
    octyl acetate 2873.57
    limonene 3798.82
    1,2-dimethoxyethane 12201.8
    ethyl orthosilicate 1999.9
    tributyl phosphate 1894.0
    diacetone alcohol 6836.2
    N,N-dimethylaniline 2860.83
    acrylonitrile 8852.98
    aniline 5771.38
    1,3-propanediol 4945.14
    bromobenzene 8918.43
    dibromomethane 14933.83
    1,1,2,2-tetrachloroethane 20019.4
    2-methyl-cyclohexyl acetate 4282.99
    tetrabutyl urea 2132.79
    diisobutyl methanol 2796.88
    2-phenylethanol 3892.06
    styrene 4395.21
    dioctyl adipate 2726.45
    dimethyl sulfate 2277.21
    ethyl butyrate 8286.42
    methyl lactate 2045.25
    butyl lactate 3813.02
    diethyl carbonate 3677.97
    propanediol butyl ether 3700.47
    triethyl orthoformate 4067.88
    p-tert-butyltoluene 1751.51
    methyl 4-tert-butylbenzoate 2948.73
    morpholine 19594.07
    tert-butylamine 12060.81
    n-dodecanol 1255.2
    dimethoxymethane 6518.27
    ethylene carbonate 6498.38
    cyrene 2089.69
    2-ethoxyethyl acetate 6969.26
    2-ethylhexyl acetate 9391.2
    1,2,4-trichlorobenzene 6473.17
    4-methylpyridine 14648.97
    dibutyl ether 7271.65
    2,6-dimethyl-4-heptanol 2796.88
    DEF 13208.58
    dimethyl isosorbide 4666.35
    tetrachloroethylene 12981.79
    eugenol 2662.43
    triacetin 4123.51
    span 80 3351.92
    1,4-butanediol 1876.04
    1,1-dichloroethane 19352.02
    2-methyl-1-pentanol 7594.38
    methyl formate 3733.12
    2-methyl-1-butanol 10872.56
    n-decane 673.16
    butyronitrile 15987.38
    3,7-dimethyl-1-octanol 3824.57
    1-chlorooctane 3113.94
    1-chlorotetradecane 872.56
    n-nonane 750.77
    undecane 422.43
    tert-butylcyclohexane 1597.26
    cyclooctane 1402.07
    cyclopentanol 9285.81
    tetrahydropyran 24803.43
    tert-amyl methyl ether 11170.72
    2,5,8-trioxanonane 4518.77
    1-hexene 11409.54
    2-isopropoxyethanol 4930.18
    2,2,2-trifluoroethanol 2009.7
    methyl butyrate 12620.89

    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