Methyl 2-methylheptanoate

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  • Identifiers

    CAS number
    51209-78-0

    Molecular formula
    C9H18O2

    SMILES
    CCCCCC(C)C(=O)OC

  • Odor profile

    Fragrance
    Fruity 94.55%
    Green 80.21%
    Sweet 62.69%
    Waxy 61.18%
    Fatty 59.16%
    Apple 54.88%
    Herbal 53.08%
    Tropical 53.04%
    Floral 50.36%
    Oily 47.48%

     

    Flavor
    Fruity 85.51%
    Green 69.83%
    Waxy 52.83%
    Apple 52.37%
    Tropical 48.15%
    Floral 47.66%
    Sweet 47.4%
    Pear 39.0%
    Berry 37.99%
    Oily 37.79%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.45 (weak base)

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    181°C

    Flash point

    • 62.66 ˚C est.

  • Synonyms

    • Methyl 2-methylheptanoate
    • 51209-78-0
    • Heptanoic acid, 2-methyl-, methyl ester
    • DTXSID00334615
    • Methyl ester of 2-methylheptanoic acid
    • (+)-methyl 2-methylheptanoate
    • SCHEMBL3682137
    • DTXCID10285705
    • AKOS006280245

  • Applications

    Methyl 2-methylheptanoate (CAS 51209-78-0) is used as a fragrance ingredient and odorant in perfumery, contributing fruity and green notes; it can also be employed as a flavor/aroma precursor in formulated flavorings where permitted. In cosmetics and personal care, it serves as a fragrance component and may act as a small-molecule solvent/carrier in formulations. In industrial manufacturing, it functions as a solvent and processing aid for coatings, inks, and adhesives, assisting resin dissolution and formulation workups. In polymer and plastics processing, it may act as a plasticizer or processing aid to improve flexibility and handling. It is also used as an intermediate in organic synthesis to access related esters and compounds. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12832.72
    methanol 15705.15
    isopropanol 10627.33
    water 1.15
    ethyl acetate 10828.49
    n-propanol 9650.34
    acetone 15686.69
    n-butanol 8543.41
    acetonitrile 14381.15
    DMF 10263.31
    toluene 3460.37
    isobutanol 7584.14
    1,4-dioxane 10212.41
    methyl acetate 7902.11
    THF 11291.21
    2-butanone 10828.89
    n-pentanol 5895.02
    sec-butanol 8802.45
    n-hexane 1485.56
    ethylene glycol 876.97
    NMP 6363.01
    cyclohexane 1966.04
    DMSO 9527.43
    n-butyl acetate 9234.18
    n-octanol 2000.69
    chloroform 17591.09
    n-propyl acetate 6978.44
    acetic acid 8412.45
    dichloromethane 16566.04
    cyclohexanone 12517.83
    propylene glycol 1527.25
    isopropyl acetate 5744.78
    DMAc 4826.14
    2-ethoxyethanol 5275.41
    isopentanol 7804.28
    n-heptane 531.67
    ethyl formate 6616.3
    1,2-dichloroethane 11018.62
    n-hexanol 5375.0
    2-methoxyethanol 8633.09
    isobutyl acetate 3270.38
    tetrachloromethane 3770.97
    n-pentyl acetate 4257.53
    transcutol 13761.02
    n-heptanol 1995.65
    ethylbenzene 1996.22
    MIBK 4225.16
    2-propoxyethanol 6337.33
    tert-butanol 11692.67
    MTBE 11041.22
    2-butoxyethanol 3355.32
    propionic acid 6315.5
    o-xylene 1959.71
    formic acid 2201.17
    diethyl ether 10733.5
    m-xylene 2108.88
    p-xylene 2554.56
    chlorobenzene 5674.32
    dimethyl carbonate 1320.8
    n-octane 220.65
    formamide 3937.06
    cyclopentanone 10709.98
    2-pentanone 8859.62
    anisole 3581.08
    cyclopentyl methyl ether 7037.18
    gamma-butyrolactone 10780.34
    1-methoxy-2-propanol 5746.08
    pyridine 9869.91
    3-pentanone 5201.42
    furfural 7830.55
    n-dodecane 117.66
    diethylene glycol 2789.44
    diisopropyl ether 2608.88
    tert-amyl alcohol 9406.63
    acetylacetone 6262.52
    n-hexadecane 144.32
    acetophenone 2912.5
    methyl propionate 5748.13
    isopentyl acetate 6550.62
    trichloroethylene 18668.14
    n-nonanol 1548.83
    cyclohexanol 7491.34
    benzyl alcohol 2800.43
    2-ethylhexanol 3157.3
    isooctanol 1759.66
    dipropyl ether 3505.98
    1,2-dichlorobenzene 4316.03
    ethyl lactate 1422.85
    propylene carbonate 5294.31
    n-methylformamide 7356.08
    2-pentanol 5891.49
    n-pentane 1102.47
    1-propoxy-2-propanol 5021.37
    1-methoxy-2-propyl acetate 4327.88
    2-(2-methoxypropoxy) propanol 1995.74
    mesitylene 1265.16
    ε-caprolactone 9568.19
    p-cymene 1048.17
    epichlorohydrin 11868.44
    1,1,1-trichloroethane 12414.41
    2-aminoethanol 2834.42
    morpholine-4-carbaldehyde 6475.08
    sulfolane 9050.86
    2,2,4-trimethylpentane 517.25
    2-methyltetrahydrofuran 12091.99
    n-hexyl acetate 4515.48
    isooctane 400.28
    2-(2-butoxyethoxy)ethanol 3289.27
    sec-butyl acetate 4077.07
    tert-butyl acetate 5195.53
    decalin 686.3
    glycerin 1492.83
    diglyme 6229.01
    acrylic acid 4349.19
    isopropyl myristate 1145.69
    n-butyric acid 10421.82
    acetyl acetate 4155.42
    di(2-ethylhexyl) phthalate 957.25
    ethyl propionate 4674.77
    nitromethane 13592.97
    1,2-diethoxyethane 6638.03
    benzonitrile 5689.07
    trioctyl phosphate 750.71
    1-bromopropane 7665.08
    gamma-valerolactone 11317.37
    n-decanol 983.74
    triethyl phosphate 1007.45
    4-methyl-2-pentanol 2732.53
    propionitrile 9178.76
    vinylene carbonate 4946.36
    1,1,2-trichlorotrifluoroethane 6618.4
    DMS 2221.03
    cumene 1208.86
    2-octanol 1686.93
    2-hexanone 6595.44
    octyl acetate 1513.24
    limonene 1905.71
    1,2-dimethoxyethane 9036.08
    ethyl orthosilicate 1143.71
    tributyl phosphate 1086.83
    diacetone alcohol 4495.89
    N,N-dimethylaniline 1899.16
    acrylonitrile 9696.77
    aniline 4594.38
    1,3-propanediol 4603.98
    bromobenzene 6121.41
    dibromomethane 11534.88
    1,1,2,2-tetrachloroethane 14067.26
    2-methyl-cyclohexyl acetate 2231.33
    tetrabutyl urea 1246.34
    diisobutyl methanol 1516.45
    2-phenylethanol 2642.92
    styrene 2829.15
    dioctyl adipate 1504.69
    dimethyl sulfate 1864.26
    ethyl butyrate 4352.16
    methyl lactate 1499.19
    butyl lactate 2473.92
    diethyl carbonate 2196.8
    propanediol butyl ether 2765.31
    triethyl orthoformate 2264.98
    p-tert-butyltoluene 964.31
    methyl 4-tert-butylbenzoate 1783.36
    morpholine 13219.58
    tert-butylamine 8241.62
    n-dodecanol 658.69
    dimethoxymethane 4987.53
    ethylene carbonate 4333.29
    cyrene 1540.97
    2-ethoxyethyl acetate 4428.91
    2-ethylhexyl acetate 4725.18
    1,2,4-trichlorobenzene 4630.76
    4-methylpyridine 10528.05
    dibutyl ether 3388.09
    2,6-dimethyl-4-heptanol 1516.45
    DEF 8355.6
    dimethyl isosorbide 3197.94
    tetrachloroethylene 9856.0
    eugenol 1911.38
    triacetin 2376.61
    span 80 2089.65
    1,4-butanediol 1758.96
    1,1-dichloroethane 13930.8
    2-methyl-1-pentanol 5299.63
    methyl formate 4734.32
    2-methyl-1-butanol 7113.4
    n-decane 264.25
    butyronitrile 11133.24
    3,7-dimethyl-1-octanol 2074.6
    1-chlorooctane 1483.31
    1-chlorotetradecane 402.8
    n-nonane 299.87
    undecane 165.98
    tert-butylcyclohexane 657.56
    cyclooctane 439.05
    cyclopentanol 6775.64
    tetrahydropyran 13460.41
    tert-amyl methyl ether 5992.82
    2,5,8-trioxanonane 3048.11
    1-hexene 5118.69
    2-isopropoxyethanol 3792.99
    2,2,2-trifluoroethanol 1867.96
    methyl butyrate 7569.76

    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