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

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  • Identifiers

    CAS number
    17627-41-7

    Molecular formula
    C11H20O2

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

  • Odor profile

    Fragrance
    Green 82.63%
    Fruity 82.33%
    Herbal 71.36%
    Floral 64.37%
    Apple 53.14%
    Sweet 47.4%
    Fresh 43.04%
    Winey 38.71%
    Earthy 38.59%
    Oily 36.31%

     

    Flavor
    Green 58.57%
    Fruity 57.37%
    Herbal 37.18%
    Sweet 36.31%
    Tropical 33.61%
    Apple 31.93%
    Waxy 30.42%
    Fruit 29.24%
    Rose 27.25%
    Fatty 26.04%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    8.32 (weak base)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    232°C

    Flash point

    • 88.2 ˚C est.

  • Synonyms

    • hexyl 3-methylbut-2-enoate
    • 2-Butenoic acid, 3-methyl-, hexyl ester
    • 17627-41-7
    • Hexyl 3-methyl-2-butenoate
    • 3-Methyl-2-butenoic acid, hexyl ester
    • EINECS 241-608-8
    • DTXSID6066230
    • n-hexyl isopentenoate
    • Hexyl 3-methyl-2-butenoate #
    • DTXCID5035610
    • DB-243592
    • NS00025800

  • Applications

    2-Butenoic acid, 3-methyl-, hexyl ester, CAS number: 17627-41-7, is used primarily in fragrance and flavor applications as an odorant and fixative, contributing green and fruity notes in perfumery and edible formulations where regulation permits; it can function as a solvent or carrier for fragrance blends in household products; in cosmetics and personal care it may appear as a fragrance ingredient; it is often evaluated as an intermediate or monomer precursor in industrial manufacturing and specialty coatings, inks, or polymer formulations, and may serve as a plasticizer or processing aid in those systems, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6283.71
    methanol 5851.51
    isopropanol 5983.98
    water 0.5
    ethyl acetate 3877.51
    n-propanol 4982.96
    acetone 8083.29
    n-butanol 4739.35
    acetonitrile 4159.91
    DMF 6035.05
    toluene 1255.86
    isobutanol 4332.18
    1,4-dioxane 4427.93
    methyl acetate 2878.82
    THF 7471.38
    2-butanone 4719.15
    n-pentanol 2848.39
    sec-butanol 5112.89
    n-hexane 1449.9
    ethylene glycol 597.36
    NMP 4167.94
    cyclohexane 1586.73
    DMSO 5014.68
    n-butyl acetate 3352.44
    n-octanol 1348.85
    chloroform 8023.1
    n-propyl acetate 2206.8
    acetic acid 4807.5
    dichloromethane 6343.73
    cyclohexanone 6925.55
    propylene glycol 1332.05
    isopropyl acetate 2210.84
    DMAc 2913.81
    2-ethoxyethanol 1955.69
    isopentanol 3938.57
    n-heptane 469.89
    ethyl formate 2062.29
    1,2-dichloroethane 4863.82
    n-hexanol 3434.59
    2-methoxyethanol 3884.08
    isobutyl acetate 1352.64
    tetrachloromethane 1049.08
    n-pentyl acetate 1545.94
    transcutol 6235.06
    n-heptanol 1159.69
    ethylbenzene 792.32
    MIBK 2150.78
    2-propoxyethanol 3050.71
    tert-butanol 6280.3
    MTBE 4446.9
    2-butoxyethanol 1459.74
    propionic acid 3115.64
    o-xylene 769.21
    formic acid 809.74
    diethyl ether 3928.71
    m-xylene 895.61
    p-xylene 1083.15
    chlorobenzene 2074.99
    dimethyl carbonate 694.49
    n-octane 191.81
    formamide 1059.91
    cyclopentanone 5887.51
    2-pentanone 4126.05
    anisole 1301.69
    cyclopentyl methyl ether 3654.55
    gamma-butyrolactone 5202.95
    1-methoxy-2-propanol 3294.79
    pyridine 3796.28
    3-pentanone 2538.34
    furfural 3226.37
    n-dodecane 127.45
    diethylene glycol 1550.31
    diisopropyl ether 1211.83
    tert-amyl alcohol 4968.61
    acetylacetone 3144.41
    n-hexadecane 148.89
    acetophenone 1214.39
    methyl propionate 2325.2
    isopentyl acetate 2721.79
    trichloroethylene 8055.32
    n-nonanol 1087.69
    cyclohexanol 4369.57
    benzyl alcohol 1121.59
    2-ethylhexanol 1686.54
    isooctanol 941.98
    dipropyl ether 1891.94
    1,2-dichlorobenzene 1738.35
    ethyl lactate 765.18
    propylene carbonate 2817.06
    n-methylformamide 2489.46
    2-pentanol 3776.06
    n-pentane 895.87
    1-propoxy-2-propanol 2547.4
    1-methoxy-2-propyl acetate 1995.29
    2-(2-methoxypropoxy) propanol 1343.8
    mesitylene 633.6
    ε-caprolactone 4201.27
    p-cymene 518.77
    epichlorohydrin 5390.52
    1,1,1-trichloroethane 4983.31
    2-aminoethanol 1602.78
    morpholine-4-carbaldehyde 3099.47
    sulfolane 5497.08
    2,2,4-trimethylpentane 314.04
    2-methyltetrahydrofuran 5815.71
    n-hexyl acetate 2509.21
    isooctane 279.22
    2-(2-butoxyethoxy)ethanol 1969.4
    sec-butyl acetate 1421.61
    tert-butyl acetate 2300.02
    decalin 457.54
    glycerin 1132.47
    diglyme 2973.44
    acrylic acid 2156.77
    isopropyl myristate 822.2
    n-butyric acid 5280.95
    acetyl acetate 1775.64
    di(2-ethylhexyl) phthalate 621.96
    ethyl propionate 1666.77
    nitromethane 5119.06
    1,2-diethoxyethane 2407.44
    benzonitrile 1818.57
    trioctyl phosphate 511.17
    1-bromopropane 3826.03
    gamma-valerolactone 5640.22
    n-decanol 757.77
    triethyl phosphate 548.67
    4-methyl-2-pentanol 1574.12
    propionitrile 3297.85
    vinylene carbonate 2239.3
    1,1,2-trichlorotrifluoroethane 3411.65
    DMS 1190.82
    cumene 549.19
    2-octanol 965.36
    2-hexanone 2754.26
    octyl acetate 1070.2
    limonene 1014.12
    1,2-dimethoxyethane 3759.32
    ethyl orthosilicate 559.72
    tributyl phosphate 684.08
    diacetone alcohol 2443.7
    N,N-dimethylaniline 890.69
    acrylonitrile 2993.14
    aniline 1629.41
    1,3-propanediol 2520.46
    bromobenzene 2218.12
    dibromomethane 5055.63
    1,1,2,2-tetrachloroethane 7093.19
    2-methyl-cyclohexyl acetate 1197.12
    tetrabutyl urea 889.41
    diisobutyl methanol 924.81
    2-phenylethanol 1285.24
    styrene 1017.37
    dioctyl adipate 1005.7
    dimethyl sulfate 1042.71
    ethyl butyrate 1634.78
    methyl lactate 1037.97
    butyl lactate 1224.51
    diethyl carbonate 940.02
    propanediol butyl ether 1697.55
    triethyl orthoformate 967.13
    p-tert-butyltoluene 501.53
    methyl 4-tert-butylbenzoate 1069.33
    morpholine 6428.37
    tert-butylamine 4030.9
    n-dodecanol 560.71
    dimethoxymethane 2462.74
    ethylene carbonate 2122.37
    cyrene 950.82
    2-ethoxyethyl acetate 1555.83
    2-ethylhexyl acetate 1886.73
    1,2,4-trichlorobenzene 1925.96
    4-methylpyridine 3696.0
    dibutyl ether 1909.96
    2,6-dimethyl-4-heptanol 924.81
    DEF 3643.8
    dimethyl isosorbide 1940.71
    tetrachloroethylene 4066.78
    eugenol 1061.19
    triacetin 1417.72
    span 80 1495.84
    1,4-butanediol 891.25
    1,1-dichloroethane 5779.23
    2-methyl-1-pentanol 2353.2
    methyl formate 1650.9
    2-methyl-1-butanol 3516.05
    n-decane 248.46
    butyronitrile 4353.12
    3,7-dimethyl-1-octanol 1322.86
    1-chlorooctane 1010.37
    1-chlorotetradecane 356.94
    n-nonane 274.0
    undecane 170.36
    tert-butylcyclohexane 452.05
    cyclooctane 372.61
    cyclopentanol 4148.36
    tetrahydropyran 7138.95
    tert-amyl methyl ether 2645.38
    2,5,8-trioxanonane 1916.91
    1-hexene 3325.66
    2-isopropoxyethanol 1484.91
    2,2,2-trifluoroethanol 912.82
    methyl butyrate 2633.48

    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