3-Pentenoic acid, 2-methyl-, hexyl ester

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  • Identifiers

    CAS number
    85508-08-3

    Molecular formula
    C12H22O2

    SMILES
    CCCCCCOC(=O)C(C)C=CC

  • Odor profile

    Fragrance
    Fruity 90.92%
    Green 83.98%
    Tropical 64.83%
    Apple 63.03%
    Waxy 52.5%
    Pear 51.77%
    Sweet 47.68%
    Pineapple 45.02%
    Fresh 41.03%
    Melon 40.9%

     

    Flavor
    Fruity 79.84%
    Green 68.11%
    Apple 49.5%
    Tropical 48.01%
    Pear 41.28%
    Waxy 38.98%
    Sweet 36.72%
    Floral 32.77%
    Herbal 30.98%
    Berry 30.62%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    8.16 (weak base)

    Molecular weight
    198.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    231°C

    Flash point

    • 97.93 ˚C est.

  • Synonyms

    • 85508-08-3
    • 3-Pentenoic acid, 2-methyl-, hexyl ester
    • hexyl 2-methylpent-3-enoate
    • DTXSID10866699
    • FEMA No. 3693
    • Hexyl (E)-2-methyl-3-pentenoate
    • DTXCID40814961
    • BSKRYZBCMPUFRS-UHFFFAOYSA-N
    • NS00064996
    • NS00120513

  • Applications

    Hexyl 2-methyl-3-pentenoate (3-Pentenoic acid, 2-methyl-, hexyl ester) is primarily used as an odorant in perfumery and as a precursor for the synthesis of other fragrance compounds in the flavor and fragrance industries. It can be employed in cosmetics and personal care formulations as a fragrance ingredient, and in household products such as cleaners and air fresheners to impart scent. In industrial manufacturing, the ester may serve as a reactive intermediate for chemical synthesis, and its unsaturated backbone enables use as a functional monomer or co-monomer in specialty polymers and in coatings or inks formulations. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5722.44
    methanol 6183.57
    isopropanol 4749.06
    water 0.31
    ethyl acetate 6360.45
    n-propanol 4461.33
    acetone 7083.12
    n-butanol 4629.27
    acetonitrile 5499.81
    DMF 5015.09
    toluene 2555.92
    isobutanol 4041.83
    1,4-dioxane 5458.71
    methyl acetate 4058.1
    THF 5951.23
    2-butanone 5494.96
    n-pentanol 3317.63
    sec-butanol 4673.98
    n-hexane 1464.58
    ethylene glycol 328.12
    NMP 3629.3
    cyclohexane 2022.35
    DMSO 4198.31
    n-butyl acetate 5751.42
    n-octanol 1320.46
    chloroform 9346.11
    n-propyl acetate 3751.88
    acetic acid 3215.38
    dichloromethane 9526.03
    cyclohexanone 6993.68
    propylene glycol 621.97
    isopropyl acetate 3891.42
    DMAc 3385.87
    2-ethoxyethanol 2593.34
    isopentanol 4532.22
    n-heptane 530.47
    ethyl formate 2777.53
    1,2-dichloroethane 7120.17
    n-hexanol 3783.61
    2-methoxyethanol 3598.76
    isobutyl acetate 2132.2
    tetrachloromethane 1850.22
    n-pentyl acetate 2617.37
    transcutol 7885.87
    n-heptanol 1301.41
    ethylbenzene 1506.96
    MIBK 2746.38
    2-propoxyethanol 3625.68
    tert-butanol 5722.52
    MTBE 7187.55
    2-butoxyethanol 1823.18
    propionic acid 2397.32
    o-xylene 1428.27
    formic acid 640.36
    diethyl ether 7157.44
    m-xylene 1546.97
    p-xylene 1861.56
    chlorobenzene 3359.55
    dimethyl carbonate 846.68
    n-octane 220.98
    formamide 1040.1
    cyclopentanone 5106.97
    2-pentanone 5271.36
    anisole 2177.08
    cyclopentyl methyl ether 4063.56
    gamma-butyrolactone 4744.24
    1-methoxy-2-propanol 2921.18
    pyridine 5419.22
    3-pentanone 3176.24
    furfural 3338.55
    n-dodecane 133.63
    diethylene glycol 1604.91
    diisopropyl ether 1958.81
    tert-amyl alcohol 5208.59
    acetylacetone 3632.62
    n-hexadecane 159.99
    acetophenone 1878.99
    methyl propionate 3129.43
    isopentyl acetate 4437.54
    trichloroethylene 10568.95
    n-nonanol 1081.41
    cyclohexanol 4502.48
    benzyl alcohol 1614.43
    2-ethylhexanol 2269.31
    isooctanol 1148.12
    dipropyl ether 2537.24
    1,2-dichlorobenzene 2665.2
    ethyl lactate 844.37
    propylene carbonate 2723.03
    n-methylformamide 2356.03
    2-pentanol 4080.89
    n-pentane 1046.84
    1-propoxy-2-propanol 2846.4
    1-methoxy-2-propyl acetate 2786.47
    2-(2-methoxypropoxy) propanol 1431.59
    mesitylene 992.83
    ε-caprolactone 5265.65
    p-cymene 813.35
    epichlorohydrin 6269.51
    1,1,1-trichloroethane 6490.33
    2-aminoethanol 1093.34
    morpholine-4-carbaldehyde 3215.65
    sulfolane 4024.36
    2,2,4-trimethylpentane 454.5
    2-methyltetrahydrofuran 6356.31
    n-hexyl acetate 3043.85
    isooctane 367.8
    2-(2-butoxyethoxy)ethanol 2077.58
    sec-butyl acetate 2590.54
    tert-butyl acetate 3174.27
    decalin 656.26
    glycerin 646.96
    diglyme 3638.36
    acrylic acid 1559.45
    isopropyl myristate 939.9
    n-butyric acid 4807.12
    acetyl acetate 2616.3
    di(2-ethylhexyl) phthalate 713.16
    ethyl propionate 2728.5
    nitromethane 4668.52
    1,2-diethoxyethane 4333.02
    benzonitrile 2814.19
    trioctyl phosphate 541.97
    1-bromopropane 5632.4
    gamma-valerolactone 5211.85
    n-decanol 730.17
    triethyl phosphate 811.99
    4-methyl-2-pentanol 1861.15
    propionitrile 4287.27
    vinylene carbonate 2385.44
    1,1,2-trichlorotrifluoroethane 3125.48
    DMS 1540.38
    cumene 893.93
    2-octanol 1072.41
    2-hexanone 3526.38
    octyl acetate 1148.21
    limonene 1466.96
    1,2-dimethoxyethane 4884.52
    ethyl orthosilicate 877.31
    tributyl phosphate 769.51
    diacetone alcohol 2333.12
    N,N-dimethylaniline 1356.43
    acrylonitrile 3902.42
    aniline 2502.03
    1,3-propanediol 1919.14
    bromobenzene 3903.68
    dibromomethane 7148.62
    1,1,2,2-tetrachloroethane 8093.9
    2-methyl-cyclohexyl acetate 1631.87
    tetrabutyl urea 924.65
    diisobutyl methanol 1069.37
    2-phenylethanol 1801.45
    styrene 2030.52
    dioctyl adipate 1115.74
    dimethyl sulfate 1055.95
    ethyl butyrate 2701.9
    methyl lactate 869.16
    butyl lactate 1363.36
    diethyl carbonate 1531.55
    propanediol butyl ether 1459.7
    triethyl orthoformate 1475.4
    p-tert-butyltoluene 737.73
    methyl 4-tert-butylbenzoate 1258.92
    morpholine 7142.4
    tert-butylamine 4225.5
    n-dodecanol 521.65
    dimethoxymethane 3008.55
    ethylene carbonate 2214.96
    cyrene 1029.58
    2-ethoxyethyl acetate 2614.24
    2-ethylhexyl acetate 3352.85
    1,2,4-trichlorobenzene 2670.92
    4-methylpyridine 5938.8
    dibutyl ether 2461.2
    2,6-dimethyl-4-heptanol 1069.37
    DEF 4830.47
    dimethyl isosorbide 2192.08
    tetrachloroethylene 5029.41
    eugenol 1257.25
    triacetin 1640.65
    span 80 1402.83
    1,4-butanediol 889.0
    1,1-dichloroethane 7753.29
    2-methyl-1-pentanol 3277.93
    methyl formate 1567.5
    2-methyl-1-butanol 4272.28
    n-decane 263.86
    butyronitrile 5983.54
    3,7-dimethyl-1-octanol 1412.46
    1-chlorooctane 1178.57
    1-chlorotetradecane 369.62
    n-nonane 291.1
    undecane 175.9
    tert-butylcyclohexane 587.04
    cyclooctane 488.17
    cyclopentanol 3144.03
    tetrahydropyran 8665.12
    tert-amyl methyl ether 4322.49
    2,5,8-trioxanonane 2146.97
    1-hexene 3937.4
    2-isopropoxyethanol 2132.11
    2,2,2-trifluoroethanol 702.37
    methyl butyrate 4260.53

    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