Heptanoic acid, 1-methylethyl ester

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  • Identifiers

    CAS number
    34997-46-1

    Molecular formula
    C10H20O2

    SMILES
    CCCCCCC(=O)OC(C)C

  • Odor profile

    Fragrance
    Fruity 96.58%
    Green 67.52%
    Apple 59.82%
    Winey 58.18%
    Pineapple 55.73%
    Sweet 49.83%
    Banana 49.75%
    Fatty 47.14%
    Waxy 47.03%
    Oily 46.45%

     

    Flavor
    Fruity 81.99%
    Pineapple 56.64%
    Green 54.38%
    Tropical 45.49%
    Herbal 40.18%
    Sweet 38.81%
    Apple 37.85%
    Fruit 35.69%
    Banana 33.22%
    Ripe 32.58%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    8.58 (weak base)

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    196°C

    Flash point

    • 71.58 ˚C est.

  • Synonyms

    • Isopropyl heptanoate
    • Heptanoic acid, 1-methylethyl ester
    • 34997-46-1
    • Isopropyl heptanoate #
    • iso-Propyl n-heptanoate
    • 1-Methylethyl heptanoic acid
    • SCHEMBL126208
    • DTXSID80334436
    • AKOS017416997
    • Q63399332

  • Applications

    Heptanoic acid, 1-methylethyl ester (CAS 34997-46-1) is used primarily as a fragrance ingredient in perfumery and cosmetics, providing fruity or green note profiles. It may also serve as a solvent or processing aid in coatings, inks, and cleaning formulations due to its ester functionality and moderate solvency. In food-related contexts, it may be evaluated as a flavor or aroma component under appropriate regulatory approvals. Additionally, it functions as an intermediate in organic synthesis for making more complex esters and aroma compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6042.99
    methanol 6656.09
    isopropanol 5601.03
    water 0.85
    ethyl acetate 4402.29
    n-propanol 5068.18
    acetone 8794.32
    n-butanol 4926.78
    acetonitrile 4445.93
    DMF 6437.61
    toluene 2147.75
    isobutanol 4525.1
    1,4-dioxane 4915.61
    methyl acetate 3300.58
    THF 8006.48
    2-butanone 5182.23
    n-pentanol 3269.31
    sec-butanol 5070.7
    n-hexane 2545.74
    ethylene glycol 679.03
    NMP 5511.47
    cyclohexane 2231.29
    DMSO 6810.25
    n-butyl acetate 3950.78
    n-octanol 1529.94
    chloroform 9749.41
    n-propyl acetate 2598.23
    acetic acid 4873.88
    dichloromethane 7728.69
    cyclohexanone 8335.95
    propylene glycol 1319.05
    isopropyl acetate 2882.52
    DMAc 4172.39
    2-ethoxyethanol 2316.99
    isopentanol 4435.65
    n-heptane 634.71
    ethyl formate 2215.51
    1,2-dichloroethane 5339.83
    n-hexanol 3672.19
    2-methoxyethanol 4113.4
    isobutyl acetate 1642.42
    tetrachloromethane 1692.06
    n-pentyl acetate 2106.8
    transcutol 7341.13
    n-heptanol 1188.14
    ethylbenzene 1209.7
    MIBK 2629.74
    2-propoxyethanol 3682.6
    tert-butanol 6470.07
    MTBE 5489.04
    2-butoxyethanol 1651.0
    propionic acid 3645.32
    o-xylene 1243.66
    formic acid 1039.62
    diethyl ether 5341.29
    m-xylene 1377.63
    p-xylene 1639.67
    chlorobenzene 2947.48
    dimethyl carbonate 842.1
    n-octane 218.8
    formamide 1260.13
    cyclopentanone 6730.69
    2-pentanone 4981.78
    anisole 1717.02
    cyclopentyl methyl ether 4751.98
    gamma-butyrolactone 6101.6
    1-methoxy-2-propanol 3484.3
    pyridine 4737.43
    3-pentanone 3235.24
    furfural 3838.79
    n-dodecane 140.56
    diethylene glycol 1756.22
    diisopropyl ether 1583.84
    tert-amyl alcohol 5284.9
    acetylacetone 3794.69
    n-hexadecane 166.18
    acetophenone 1595.67
    methyl propionate 2832.18
    isopentyl acetate 3343.84
    trichloroethylene 8487.31
    n-nonanol 1203.65
    cyclohexanol 5454.01
    benzyl alcohol 1484.98
    2-ethylhexanol 2111.71
    isooctanol 990.33
    dipropyl ether 2254.87
    1,2-dichlorobenzene 2359.09
    ethyl lactate 818.9
    propylene carbonate 3102.03
    n-methylformamide 2914.25
    2-pentanol 3768.59
    n-pentane 1351.75
    1-propoxy-2-propanol 3043.45
    1-methoxy-2-propyl acetate 2348.4
    2-(2-methoxypropoxy) propanol 1509.12
    mesitylene 907.05
    ε-caprolactone 5464.02
    p-cymene 657.37
    epichlorohydrin 5542.85
    1,1,1-trichloroethane 5753.56
    2-aminoethanol 1674.03
    morpholine-4-carbaldehyde 4017.41
    sulfolane 6996.12
    2,2,4-trimethylpentane 477.69
    2-methyltetrahydrofuran 7097.67
    n-hexyl acetate 3247.87
    isooctane 329.6
    2-(2-butoxyethoxy)ethanol 2236.8
    sec-butyl acetate 1821.39
    tert-butyl acetate 2915.49
    decalin 737.54
    glycerin 1306.71
    diglyme 3490.45
    acrylic acid 2655.71
    isopropyl myristate 925.56
    n-butyric acid 5548.47
    acetyl acetate 2129.44
    di(2-ethylhexyl) phthalate 789.69
    ethyl propionate 2054.45
    nitromethane 5842.14
    1,2-diethoxyethane 2905.42
    benzonitrile 2437.52
    trioctyl phosphate 612.64
    1-bromopropane 4591.72
    gamma-valerolactone 6369.61
    n-decanol 792.72
    triethyl phosphate 716.0
    4-methyl-2-pentanol 1734.94
    propionitrile 3639.27
    vinylene carbonate 2564.03
    1,1,2-trichlorotrifluoroethane 3901.34
    DMS 1621.06
    cumene 765.27
    2-octanol 1049.44
    2-hexanone 3285.57
    octyl acetate 1181.63
    limonene 1368.5
    1,2-dimethoxyethane 4693.13
    ethyl orthosilicate 760.93
    tributyl phosphate 865.93
    diacetone alcohol 2727.76
    N,N-dimethylaniline 1187.92
    acrylonitrile 3491.93
    aniline 2402.69
    1,3-propanediol 2375.31
    bromobenzene 3380.38
    dibromomethane 6409.62
    1,1,2,2-tetrachloroethane 7876.83
    2-methyl-cyclohexyl acetate 1561.95
    tetrabutyl urea 1083.71
    diisobutyl methanol 996.54
    2-phenylethanol 1517.97
    styrene 1543.61
    dioctyl adipate 1296.94
    dimethyl sulfate 1485.11
    ethyl butyrate 1890.51
    methyl lactate 1083.65
    butyl lactate 1473.93
    diethyl carbonate 1054.6
    propanediol butyl ether 1872.45
    triethyl orthoformate 1187.64
    p-tert-butyltoluene 632.65
    methyl 4-tert-butylbenzoate 1303.84
    morpholine 6772.7
    tert-butylamine 4469.14
    n-dodecanol 575.34
    dimethoxymethane 2678.28
    ethylene carbonate 2408.83
    cyrene 1191.88
    2-ethoxyethyl acetate 2022.03
    2-ethylhexyl acetate 2473.61
    1,2,4-trichlorobenzene 2556.9
    4-methylpyridine 5225.93
    dibutyl ether 2454.07
    2,6-dimethyl-4-heptanol 996.54
    DEF 4659.69
    dimethyl isosorbide 2329.31
    tetrachloroethylene 4925.05
    eugenol 1203.86
    triacetin 1892.44
    span 80 1700.57
    1,4-butanediol 1014.07
    1,1-dichloroethane 6519.23
    2-methyl-1-pentanol 2878.6
    methyl formate 1899.74
    2-methyl-1-butanol 4246.05
    n-decane 283.9
    butyronitrile 4674.71
    3,7-dimethyl-1-octanol 1584.86
    1-chlorooctane 1186.58
    1-chlorotetradecane 374.29
    n-nonane 321.81
    undecane 187.7
    tert-butylcyclohexane 674.95
    cyclooctane 537.88
    cyclopentanol 4861.15
    tetrahydropyran 8120.78
    tert-amyl methyl ether 3672.19
    2,5,8-trioxanonane 2153.13
    1-hexene 4849.5
    2-isopropoxyethanol 1848.05
    2,2,2-trifluoroethanol 1140.79
    methyl butyrate 3184.02

    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