Heptanoic acid, 3-methyl-2-buten-1-yl ester

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  • Identifiers

    CAS number
    5205-10-7

    Molecular formula
    C12H22O2

    SMILES
    CCCCCCC(=O)OCC=C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 93.79%
    Green 75.65%
    Apple 58.64%
    Winey 54.85%
    Waxy 51.2%
    Herbal 46.79%
    Pineapple 46.52%
    Tropical 45.67%
    Oily 42.53%
    Floral 42.18%

     

    Flavor
    Fruity 70.76%
    Green 62.52%
    Apple 46.9%
    Waxy 44.39%
    Sweet 42.05%
    Tropical 41.48%
    Pear 38.76%
    Herbal 37.74%
    Fruit 37.21%
    Pineapple 35.18%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    8.67 (weak base)

    Molecular weight
    198.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    251°C

    Flash point

    • 102.3 ˚C est.

  • Synonyms

    • Prenyl heptanoate
    • Heptanoic acid, 3-methyl-2-butenyl ester
    • 5205-10-7
    • DTXSID0063737
    • Heptanoic acid, 3-methyl-2-buten-1-yl ester
    • EINECS 225-997-1
    • RefChem:145673
    • DTXCID7041128
    • 3-Methylbut-2-enyl heptanoate
    • 3-methylbut-2-en-1-yl heptanoate
    • 44JV73R3QG
    • KRSMRYMDTIADOD-UHFFFAOYSA-N
    • 2-Buten-1-ol, 3-methyl-, heptanoate
    • NS00044708
    • 5205-10-7

  • Applications

    Prenyl heptanoate (heptanoic acid, 3-methyl-2-buten-1-yl ester, CAS 5205-10-7) is primarily used as a fragrance ingredient in perfumery and in flavor/fragrance formulations, contributing fruity/green notes and acting as a fixative or aroma carrier. In cosmetics and personal care, it may function as a fragrance ingredient and carrier solvent for active ingredients, helping to impart scent without excessive volatility. In household products, it serves as a fragrance additive in air fresheners, cleaners, and detergents to provide lasting scent. In industrial manufacturing, it is commonly evaluated as an intermediate for the synthesis of other aroma chemicals or specialty esters used in fragrances, coatings, or polymers, with use governed by formulation and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4496.98
    methanol 4103.72
    isopropanol 3369.99
    water 0.21
    ethyl acetate 4017.74
    n-propanol 3097.16
    acetone 5827.99
    n-butanol 2911.99
    acetonitrile 3349.38
    DMF 3707.66
    toluene 1428.26
    isobutanol 2421.69
    1,4-dioxane 4105.41
    methyl acetate 2489.34
    THF 5625.51
    2-butanone 3907.37
    n-pentanol 1947.74
    sec-butanol 3033.44
    n-hexane 874.07
    ethylene glycol 288.18
    NMP 3043.14
    cyclohexane 1093.01
    DMSO 4124.21
    n-butyl acetate 2798.56
    n-octanol 776.59
    chloroform 6889.37
    n-propyl acetate 2137.63
    acetic acid 2697.48
    dichloromethane 6318.54
    cyclohexanone 5412.86
    propylene glycol 686.91
    isopropyl acetate 2304.44
    DMAc 2561.73
    2-ethoxyethanol 1818.75
    isopentanol 2560.98
    n-heptane 248.56
    ethyl formate 1623.91
    1,2-dichloroethane 4433.74
    n-hexanol 1956.42
    2-methoxyethanol 2998.69
    isobutyl acetate 1178.83
    tetrachloromethane 957.18
    n-pentyl acetate 1346.87
    transcutol 7084.17
    n-heptanol 690.24
    ethylbenzene 807.14
    MIBK 1720.88
    2-propoxyethanol 2313.33
    tert-butanol 3868.84
    MTBE 3673.57
    2-butoxyethanol 1158.85
    propionic acid 1901.75
    o-xylene 827.0
    formic acid 496.48
    diethyl ether 4020.0
    m-xylene 939.4
    p-xylene 1089.61
    chlorobenzene 1977.07
    dimethyl carbonate 552.71
    n-octane 88.53
    formamide 896.18
    cyclopentanone 4226.62
    2-pentanone 3568.37
    anisole 1408.12
    cyclopentyl methyl ether 3066.51
    gamma-butyrolactone 3881.67
    1-methoxy-2-propanol 2413.66
    pyridine 3792.69
    3-pentanone 2226.14
    furfural 2602.18
    n-dodecane 58.37
    diethylene glycol 1188.58
    diisopropyl ether 1057.01
    tert-amyl alcohol 3242.05
    acetylacetone 2871.04
    n-hexadecane 69.83
    acetophenone 1245.12
    methyl propionate 2191.92
    isopentyl acetate 2343.52
    trichloroethylene 7566.34
    n-nonanol 662.74
    cyclohexanol 3145.18
    benzyl alcohol 1082.04
    2-ethylhexanol 1218.36
    isooctanol 604.23
    dipropyl ether 1453.01
    1,2-dichlorobenzene 1680.5
    ethyl lactate 658.0
    propylene carbonate 2095.15
    n-methylformamide 1570.26
    2-pentanol 2302.59
    n-pentane 501.53
    1-propoxy-2-propanol 1869.47
    1-methoxy-2-propyl acetate 1895.34
    2-(2-methoxypropoxy) propanol 1234.04
    mesitylene 579.85
    ε-caprolactone 3723.78
    p-cymene 445.28
    epichlorohydrin 4649.4
    1,1,1-trichloroethane 4422.44
    2-aminoethanol 946.33
    morpholine-4-carbaldehyde 2697.89
    sulfolane 3917.2
    2,2,4-trimethylpentane 222.61
    2-methyltetrahydrofuran 5410.9
    n-hexyl acetate 1940.27
    isooctane 169.12
    2-(2-butoxyethoxy)ethanol 1781.77
    sec-butyl acetate 1448.04
    tert-butyl acetate 2168.38
    decalin 394.91
    glycerin 686.64
    diglyme 2949.37
    acrylic acid 1222.59
    isopropyl myristate 603.25
    n-butyric acid 3543.2
    acetyl acetate 1831.73
    di(2-ethylhexyl) phthalate 519.99
    ethyl propionate 1769.85
    nitromethane 3919.33
    1,2-diethoxyethane 2579.88
    benzonitrile 1658.96
    trioctyl phosphate 365.25
    1-bromopropane 3070.33
    gamma-valerolactone 4473.47
    n-decanol 447.9
    triethyl phosphate 518.42
    4-methyl-2-pentanol 1048.18
    propionitrile 2296.04
    vinylene carbonate 1711.55
    1,1,2-trichlorotrifluoroethane 2699.58
    DMS 1135.41
    cumene 518.3
    2-octanol 569.8
    2-hexanone 2288.28
    octyl acetate 748.23
    limonene 875.19
    1,2-dimethoxyethane 3299.78
    ethyl orthosilicate 545.47
    tributyl phosphate 548.74
    diacetone alcohol 1978.93
    N,N-dimethylaniline 868.57
    acrylonitrile 2156.6
    aniline 1700.17
    1,3-propanediol 1581.99
    bromobenzene 2214.74
    dibromomethane 4534.86
    1,1,2,2-tetrachloroethane 6530.32
    2-methyl-cyclohexyl acetate 1116.72
    tetrabutyl urea 636.4
    diisobutyl methanol 620.13
    2-phenylethanol 1083.31
    styrene 1111.17
    dioctyl adipate 862.06
    dimethyl sulfate 845.72
    ethyl butyrate 1622.87
    methyl lactate 757.46
    butyl lactate 959.47
    diethyl carbonate 902.74
    propanediol butyl ether 1183.64
    triethyl orthoformate 893.9
    p-tert-butyltoluene 423.42
    methyl 4-tert-butylbenzoate 930.28
    morpholine 5880.0
    tert-butylamine 2649.81
    n-dodecanol 319.69
    dimethoxymethane 1932.81
    ethylene carbonate 1603.19
    cyrene 849.3
    2-ethoxyethyl acetate 1582.69
    2-ethylhexyl acetate 1695.9
    1,2,4-trichlorobenzene 1944.47
    4-methylpyridine 3706.8
    dibutyl ether 1501.37
    2,6-dimethyl-4-heptanol 620.13
    DEF 3383.79
    dimethyl isosorbide 1779.22
    tetrachloroethylene 3701.83
    eugenol 900.11
    triacetin 1403.87
    span 80 1221.65
    1,4-butanediol 585.22
    1,1-dichloroethane 4897.65
    2-methyl-1-pentanol 1789.08
    methyl formate 1007.28
    2-methyl-1-butanol 2415.58
    n-decane 116.23
    butyronitrile 3130.61
    3,7-dimethyl-1-octanol 868.27
    1-chlorooctane 628.92
    1-chlorotetradecane 202.87
    n-nonane 123.39
    undecane 78.62
    tert-butylcyclohexane 325.63
    cyclooctane 253.87
    cyclopentanol 2586.3
    tetrahydropyran 6385.29
    tert-amyl methyl ether 2259.37
    2,5,8-trioxanonane 1854.87
    1-hexene 2394.68
    2-isopropoxyethanol 1433.74
    2,2,2-trifluoroethanol 536.35
    methyl butyrate 2594.78

    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