Methyl 2-heptenoate

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  • Identifiers

    CAS number
    38693-91-3

    Molecular formula
    C8H14O2

    SMILES
    CCCC/C=C/C(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 96.53%
    Green 91.33%
    Sweet 65.97%
    Fatty 61.17%
    Waxy 59.0%
    Pear 57.74%
    Apple 57.15%
    Fresh 56.16%
    Tropical 56.02%
    Pineapple 53.86%

     

    Flavor
    Fruity 81.68%
    Green 63.16%
    Apple 42.76%
    Fatty 42.37%
    Pear 37.15%
    Waxy 36.42%
    Tropical 35.96%
    Pineapple 32.97%
    Sweet 32.84%
    Vegetable 29.53%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.18 (weak base)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    187°C

    Flash point

    • 59.77 ˚C est.

  • Synonyms

    • methyl 2-heptenoate
    • methyl (E)-hept-2-enoate
    • 38693-91-3
    • 22104-69-4
    • METHYL (2E)-HEPT-2-ENOATE
    • 2-Heptenoic acid, methyl ester, (2E)-
    • METHYL-2-HEPTENOATE
    • Methyl (E)-2-Heptenoate
    • methyl heptenoate
    • 2-Heptenoic acid, methyl ester
    • SCHEMBL264932
    • Methyl (2E)-2-heptenoate #
    • SCHEMBL16288340
    • CHEBI:180288
    • IQQDLHGWGKEQDS-VOTSOKGWSA-N
    • LMFA07010941
    • AKOS006273801
    • SY370478
    • Q63408923
    • 22104-69-4

  • Applications

    Methyl 2-heptenoate (CAS 38693-91-3) is primarily used as an aroma chemical and fragrance intermediate in perfumery and flavor formulations, where its unsaturated ester contributes distinctive fruity and green notes. It is also evaluated for use in cosmetics and personal care products as a fragrance ingredient, and in household products such as air fresheners and cleaners as a scent component. In industrial manufacturing it serves as an intermediate for fragrance synthesis and related chemical development, and it may function as a solvent or processing aid in specialty formulations for coatings, inks, and cleaning products. Its vinyl functionality can enable it to act as a reactive component in certain polymer or coating formulations or as a building block in fragrance-related polymer synthesis. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2753.1
    methanol 3228.2
    isopropanol 1819.31
    water 0.36
    ethyl acetate 2196.05
    n-propanol 1857.19
    acetone 4244.42
    n-butanol 1676.03
    acetonitrile 2307.92
    DMF 5256.17
    toluene 831.47
    isobutanol 1361.15
    1,4-dioxane 2117.52
    methyl acetate 1834.51
    THF 3337.97
    2-butanone 2757.07
    n-pentanol 1070.26
    sec-butanol 1637.18
    n-hexane 218.39
    ethylene glycol 420.77
    NMP 3907.24
    cyclohexane 236.08
    DMSO 6022.49
    n-butyl acetate 1412.28
    n-octanol 324.85
    chloroform 3526.06
    n-propyl acetate 1193.57
    acetic acid 2405.3
    dichloromethane 4022.15
    cyclohexanone 3090.83
    propylene glycol 651.2
    isopropyl acetate 1060.05
    DMAc 2226.8
    2-ethoxyethanol 1267.27
    isopentanol 1333.89
    n-heptane 59.19
    ethyl formate 1197.38
    1,2-dichloroethane 3246.09
    n-hexanol 981.15
    2-methoxyethanol 2504.24
    isobutyl acetate 589.57
    tetrachloromethane 518.45
    n-pentyl acetate 615.78
    transcutol 4701.74
    n-heptanol 301.21
    ethylbenzene 399.03
    MIBK 950.25
    2-propoxyethanol 1360.05
    tert-butanol 2066.5
    MTBE 1658.77
    2-butoxyethanol 642.49
    propionic acid 1657.72
    o-xylene 466.52
    formic acid 723.56
    diethyl ether 1693.5
    m-xylene 548.27
    p-xylene 483.16
    chlorobenzene 1313.11
    dimethyl carbonate 548.0
    n-octane 23.12
    formamide 1295.91
    cyclopentanone 3897.5
    2-pentanone 2208.37
    anisole 896.3
    cyclopentyl methyl ether 1887.07
    gamma-butyrolactone 3922.85
    1-methoxy-2-propanol 1808.21
    pyridine 2526.4
    3-pentanone 1380.73
    furfural 2542.97
    n-dodecane 17.48
    diethylene glycol 929.16
    diisopropyl ether 387.93
    tert-amyl alcohol 1787.72
    acetylacetone 1831.24
    n-hexadecane 21.35
    acetophenone 821.66
    methyl propionate 1734.21
    isopentyl acetate 1104.12
    trichloroethylene 5428.28
    n-nonanol 264.07
    cyclohexanol 1466.39
    benzyl alcohol 761.48
    2-ethylhexanol 525.95
    isooctanol 255.39
    dipropyl ether 528.83
    1,2-dichlorobenzene 1148.52
    ethyl lactate 403.04
    propylene carbonate 1622.16
    n-methylformamide 2389.19
    2-pentanol 1096.47
    n-pentane 150.64
    1-propoxy-2-propanol 992.23
    1-methoxy-2-propyl acetate 1047.63
    2-(2-methoxypropoxy) propanol 696.14
    mesitylene 302.61
    ε-caprolactone 2192.79
    p-cymene 199.62
    epichlorohydrin 3807.18
    1,1,1-trichloroethane 2444.35
    2-aminoethanol 994.39
    morpholine-4-carbaldehyde 2312.41
    sulfolane 4894.79
    2,2,4-trimethylpentane 77.45
    2-methyltetrahydrofuran 3107.34
    n-hexyl acetate 855.12
    isooctane 61.79
    2-(2-butoxyethoxy)ethanol 1070.03
    sec-butyl acetate 700.65
    tert-butyl acetate 1150.13
    decalin 118.61
    glycerin 738.81
    diglyme 1808.32
    acrylic acid 1402.75
    isopropyl myristate 248.96
    n-butyric acid 2139.7
    acetyl acetate 927.49
    di(2-ethylhexyl) phthalate 267.69
    ethyl propionate 965.57
    nitromethane 4020.36
    1,2-diethoxyethane 1243.98
    benzonitrile 1122.14
    trioctyl phosphate 183.35
    1-bromopropane 1735.61
    gamma-valerolactone 3206.19
    n-decanol 186.44
    triethyl phosphate 264.32
    4-methyl-2-pentanol 487.69
    propionitrile 1576.66
    vinylene carbonate 1375.49
    1,1,2-trichlorotrifluoroethane 2532.96
    DMS 691.86
    cumene 241.99
    2-octanol 231.94
    2-hexanone 1327.46
    octyl acetate 337.58
    limonene 340.31
    1,2-dimethoxyethane 1884.58
    ethyl orthosilicate 262.3
    tributyl phosphate 277.17
    diacetone alcohol 1336.77
    N,N-dimethylaniline 526.96
    acrylonitrile 2101.78
    aniline 1248.38
    1,3-propanediol 1279.52
    bromobenzene 1401.18
    dibromomethane 2716.32
    1,1,2,2-tetrachloroethane 4325.43
    2-methyl-cyclohexyl acetate 512.14
    tetrabutyl urea 360.0
    diisobutyl methanol 270.25
    2-phenylethanol 666.55
    styrene 579.57
    dioctyl adipate 417.3
    dimethyl sulfate 1040.34
    ethyl butyrate 735.45
    methyl lactate 683.44
    butyl lactate 545.78
    diethyl carbonate 447.82
    propanediol butyl ether 839.43
    triethyl orthoformate 407.21
    p-tert-butyltoluene 197.42
    methyl 4-tert-butylbenzoate 513.8
    morpholine 3344.45
    tert-butylamine 1248.8
    n-dodecanol 134.4
    dimethoxymethane 1668.67
    ethylene carbonate 1052.15
    cyrene 631.81
    2-ethoxyethyl acetate 933.22
    2-ethylhexyl acetate 796.44
    1,2,4-trichlorobenzene 1343.97
    4-methylpyridine 2620.26
    dibutyl ether 496.35
    2,6-dimethyl-4-heptanol 270.25
    DEF 2430.39
    dimethyl isosorbide 1086.56
    tetrachloroethylene 2428.41
    eugenol 595.43
    triacetin 710.76
    span 80 647.63
    1,4-butanediol 482.98
    1,1-dichloroethane 2868.56
    2-methyl-1-pentanol 958.89
    methyl formate 1455.97
    2-methyl-1-butanol 1378.84
    n-decane 31.94
    butyronitrile 1726.85
    3,7-dimethyl-1-octanol 393.17
    1-chlorooctane 229.94
    1-chlorotetradecane 77.43
    n-nonane 32.75
    undecane 23.03
    tert-butylcyclohexane 109.29
    cyclooctane 60.05
    cyclopentanol 1703.97
    tetrahydropyran 2861.0
    tert-amyl methyl ether 1120.2
    2,5,8-trioxanonane 1100.19
    1-hexene 816.57
    2-isopropoxyethanol 836.08
    2,2,2-trifluoroethanol 533.65
    methyl butyrate 1412.55

    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