Hexyl 2-methyl-4-pentenoate

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  • Identifiers

    CAS number
    58031-03-1

    Molecular formula
    C12H22O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 90.57%
    Green 69.52%
    Tropical 50.2%
    Herbal 49.7%
    Pineapple 48.25%
    Waxy 46.86%
    Fatty 46.66%
    Apple 45.68%
    Sweet 44.09%
    Pear 39.8%

     

    Flavor
    Fruity 81.96%
    Green 67.96%
    Tropical 49.53%
    Apple 49.41%
    Waxy 42.52%
    Pear 41.27%
    Sweet 34.89%
    Oily 32.95%
    Pineapple 32.93%
    Berry 31.71%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    7.72 (neutral)

    Molecular weight
    198.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    229°C

    Melting point expt.

    • 97.82 °C

    Flash point

    • 94.12 ˚C est.

  • Synonyms

    • Hexyl 2-methyl-4-pentenoate
    • 58031-03-1
    • 4-Pentenoic acid, 2-methyl-, hexyl ester
    • n-Hexyl 2-methyl-4-pentenoate
    • UNII-MGQ3MUU64F
    • MGQ3MUU64F
    • FEMA No. 3693, 4-pentenoate
    • RefChem:146326
    • (+-)-HEXYL 2-METHYL-4-PENTENOATE
    • HEXYL 2-METHYL-4-PENTENOATE, (+-)-
    • GEDRGVNPMIOGRX-UHFFFAOYSA-N
    • hexyl 2-methylpent-4-enoate
    • (+/-)-Hexyl 2-methyl-4-pentenoate
    • Hexyl 2-methyl-4-pentenoate, (+/-)-
    • SCHEMBL11792239
    • DTXSID30973617
    • CHEBI:171841
    • LMFA07010905
    • 4-Pentenoic acid,2-methyl-,hexyl ester
    • Q21547076
    • 58031-03-1

  • Applications

    Hexyl 2-methyl-4-pentenoate (CAS 58031-03-1) is primarily used as a fragrance ingredient and fixative in perfumery and personal care products. It is commonly evaluated as an intermediate in fragrance synthesis and may function as a reactive diluent or polymerizable monomer in coatings and inks due to the pendant 4-pentenyl moiety. It may also be employed in household products as an odorant component, contributing to fragrance profiles. In polymer and plastics applications, it can serve as an intermediate for specialty polymers or as a formulation modifier affecting material properties. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4861.33
    methanol 5579.19
    isopropanol 3742.85
    water 0.26
    ethyl acetate 5505.3
    n-propanol 3782.13
    acetone 5781.98
    n-butanol 3762.35
    acetonitrile 4276.53
    DMF 3918.66
    toluene 1858.12
    isobutanol 3213.34
    1,4-dioxane 4300.61
    methyl acetate 3448.62
    THF 5165.86
    2-butanone 4905.43
    n-pentanol 2855.13
    sec-butanol 3889.97
    n-hexane 1035.27
    ethylene glycol 247.63
    NMP 2826.09
    cyclohexane 1254.7
    DMSO 3463.29
    n-butyl acetate 5225.19
    n-octanol 1160.31
    chloroform 6689.89
    n-propyl acetate 3516.62
    acetic acid 2779.2
    dichloromethane 6960.98
    cyclohexanone 5951.88
    propylene glycol 493.6
    isopropyl acetate 3570.26
    DMAc 2982.99
    2-ethoxyethanol 2270.38
    isopentanol 3728.44
    n-heptane 377.21
    ethyl formate 2412.56
    1,2-dichloroethane 5019.26
    n-hexanol 3135.24
    2-methoxyethanol 3083.07
    isobutyl acetate 2027.67
    tetrachloromethane 1145.13
    n-pentyl acetate 2402.19
    transcutol 7576.98
    n-heptanol 1102.06
    ethylbenzene 1208.65
    MIBK 2409.76
    2-propoxyethanol 3176.16
    tert-butanol 4265.71
    MTBE 5548.37
    2-butoxyethanol 1591.71
    propionic acid 2042.63
    o-xylene 1149.04
    formic acid 556.46
    diethyl ether 5586.85
    m-xylene 1237.37
    p-xylene 1514.01
    chlorobenzene 2586.2
    dimethyl carbonate 664.72
    n-octane 167.49
    formamide 839.91
    cyclopentanone 4213.61
    2-pentanone 4533.08
    anisole 1832.63
    cyclopentyl methyl ether 3313.31
    gamma-butyrolactone 3960.3
    1-methoxy-2-propanol 2410.23
    pyridine 4147.71
    3-pentanone 2701.39
    furfural 2954.82
    n-dodecane 105.19
    diethylene glycol 1355.54
    diisopropyl ether 1606.1
    tert-amyl alcohol 4264.13
    acetylacetone 3251.47
    n-hexadecane 126.84
    acetophenone 1638.47
    methyl propionate 2596.57
    isopentyl acetate 4217.63
    trichloroethylene 7882.75
    n-nonanol 945.29
    cyclohexanol 3320.42
    benzyl alcohol 1336.75
    2-ethylhexanol 2000.47
    isooctanol 986.02
    dipropyl ether 2082.16
    1,2-dichlorobenzene 2086.81
    ethyl lactate 728.96
    propylene carbonate 2369.05
    n-methylformamide 1877.04
    2-pentanol 3275.3
    n-pentane 699.64
    1-propoxy-2-propanol 2538.34
    1-methoxy-2-propyl acetate 2613.36
    2-(2-methoxypropoxy) propanol 1311.36
    mesitylene 787.14
    ε-caprolactone 4594.69
    p-cymene 689.54
    epichlorohydrin 5183.33
    1,1,1-trichloroethane 4663.73
    2-aminoethanol 857.39
    morpholine-4-carbaldehyde 2703.62
    sulfolane 3188.86
    2,2,4-trimethylpentane 343.69
    2-methyltetrahydrofuran 5226.09
    n-hexyl acetate 2763.23
    isooctane 282.78
    2-(2-butoxyethoxy)ethanol 1911.42
    sec-butyl acetate 2434.5
    tert-butyl acetate 2827.34
    decalin 490.06
    glycerin 511.71
    diglyme 3313.88
    acrylic acid 1283.42
    isopropyl myristate 815.09
    n-butyric acid 4264.39
    acetyl acetate 2276.62
    di(2-ethylhexyl) phthalate 630.81
    ethyl propionate 2440.48
    nitromethane 4064.25
    1,2-diethoxyethane 3897.4
    benzonitrile 2305.03
    trioctyl phosphate 473.45
    1-bromopropane 4067.96
    gamma-valerolactone 4436.12
    n-decanol 641.25
    triethyl phosphate 710.68
    4-methyl-2-pentanol 1549.47
    propionitrile 3270.36
    vinylene carbonate 1962.63
    1,1,2-trichlorotrifluoroethane 2412.17
    DMS 1375.93
    cumene 744.04
    2-octanol 921.52
    2-hexanone 3173.65
    octyl acetate 988.89
    limonene 1233.65
    1,2-dimethoxyethane 4337.12
    ethyl orthosilicate 770.94
    tributyl phosphate 689.63
    diacetone alcohol 2058.2
    N,N-dimethylaniline 1117.16
    acrylonitrile 2948.91
    aniline 1806.21
    1,3-propanediol 1574.06
    bromobenzene 2954.85
    dibromomethane 5044.78
    1,1,2,2-tetrachloroethane 5964.15
    2-methyl-cyclohexyl acetate 1516.46
    tetrabutyl urea 797.7
    diisobutyl methanol 949.15
    2-phenylethanol 1553.49
    styrene 1578.18
    dioctyl adipate 988.58
    dimethyl sulfate 833.0
    ethyl butyrate 2502.58
    methyl lactate 719.91
    butyl lactate 1261.48
    diethyl carbonate 1379.34
    propanediol butyl ether 1285.25
    triethyl orthoformate 1319.36
    p-tert-butyltoluene 630.34
    methyl 4-tert-butylbenzoate 1093.32
    morpholine 5372.64
    tert-butylamine 3020.51
    n-dodecanol 457.28
    dimethoxymethane 2536.18
    ethylene carbonate 1884.88
    cyrene 923.21
    2-ethoxyethyl acetate 2350.04
    2-ethylhexyl acetate 3101.99
    1,2,4-trichlorobenzene 2105.77
    4-methylpyridine 4697.73
    dibutyl ether 2137.42
    2,6-dimethyl-4-heptanol 949.15
    DEF 4060.5
    dimethyl isosorbide 1959.1
    tetrachloroethylene 3734.38
    eugenol 1089.65
    triacetin 1425.59
    span 80 1213.16
    1,4-butanediol 727.57
    1,1-dichloroethane 5730.08
    2-methyl-1-pentanol 2848.43
    methyl formate 1299.73
    2-methyl-1-butanol 3449.81
    n-decane 209.64
    butyronitrile 4640.41
    3,7-dimethyl-1-octanol 1271.58
    1-chlorooctane 953.55
    1-chlorotetradecane 297.7
    n-nonane 225.61
    undecane 140.12
    tert-butylcyclohexane 450.55
    cyclooctane 329.48
    cyclopentanol 2414.76
    tetrahydropyran 6901.58
    tert-amyl methyl ether 3425.03
    2,5,8-trioxanonane 1958.35
    1-hexene 3121.64
    2-isopropoxyethanol 1857.94
    2,2,2-trifluoroethanol 579.41
    methyl butyrate 3848.32

    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