(Z)-1-Methylhex-3-enyl butyrate

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  • Identifiers

    CAS number
    94088-12-7

    Molecular formula
    C11H20O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 87.81%
    Green 87.44%
    Tropical 64.42%
    Apple 61.53%
    Pear 52.62%
    Waxy 49.28%
    Melon 45.91%
    Pineapple 44.15%
    Fresh 40.02%
    Banana 39.69%

     

    Flavor
    Fruity 81.28%
    Green 62.98%
    Tropical 53.54%
    Apple 49.06%
    Pineapple 44.4%
    Fresh 43.39%
    Pear 40.49%
    Sweet 32.07%
    Banana 31.71%
    Waxy 30.39%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.36 (weak base)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    207°C

    Flash point

    • 88.39 ˚C est.

  • Synonyms

    • (Z)-1-Methylhex-3-enyl butyrate
    • 94088-12-7
    • [(Z)-hept-4-en-2-yl] butanoate
    • EINECS 302-009-8
    • (Z)-4-Hepten-2-yl butanoate
    • (4Z)-HEPT-4-EN-2-YL BUTANOATE
    • DTXSID701019768
    • 4-Hepten-2-ol, (Z)-, butanoate
    • NS00064849
    • 94088-12-7

  • Applications

    (Z)-1-Methylhex-3-enyl butyrate, CAS 94088-12-7, is used primarily in fragrance applications as an odorant and fragrance ingredient in perfumery, and in cosmetics/personal care as a fragrance component; it may also be employed as a flavor/aroma compound in aroma formulations. In industrial manufacturing it can serve as an intermediate for the synthesis of fragrance-related molecules. Additionally, it acts as an odor-active additive in household products such as air fresheners and cleaners to contribute to scent profiles in formulation.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4188.76
    methanol 4403.17
    isopropanol 3630.08
    water 0.75
    ethyl acetate 2891.28
    n-propanol 3272.73
    acetone 4875.6
    n-butanol 3338.43
    acetonitrile 3236.67
    DMF 4303.58
    toluene 1599.56
    isobutanol 2776.49
    1,4-dioxane 3625.08
    methyl acetate 2014.37
    THF 5365.01
    2-butanone 2916.95
    n-pentanol 2393.43
    sec-butanol 3353.03
    n-hexane 1688.98
    ethylene glycol 415.29
    NMP 3754.41
    cyclohexane 1909.43
    DMSO 4165.24
    n-butyl acetate 2711.84
    n-octanol 1352.75
    chloroform 7813.84
    n-propyl acetate 1682.03
    acetic acid 3285.54
    dichloromethane 6684.96
    cyclohexanone 4934.31
    propylene glycol 795.89
    isopropyl acetate 1808.36
    DMAc 2673.5
    2-ethoxyethanol 1561.21
    isopentanol 2862.59
    n-heptane 610.81
    ethyl formate 1602.62
    1,2-dichloroethane 3830.55
    n-hexanol 2942.5
    2-methoxyethanol 2486.39
    isobutyl acetate 1065.95
    tetrachloromethane 1147.43
    n-pentyl acetate 1552.79
    transcutol 4994.1
    n-heptanol 952.44
    ethylbenzene 956.72
    MIBK 1608.3
    2-propoxyethanol 2461.25
    tert-butanol 3890.98
    MTBE 3213.46
    2-butoxyethanol 1137.48
    propionic acid 2132.32
    o-xylene 901.23
    formic acid 613.94
    diethyl ether 3695.11
    m-xylene 1025.27
    p-xylene 1215.15
    chlorobenzene 2302.79
    dimethyl carbonate 658.76
    n-octane 225.89
    formamide 775.75
    cyclopentanone 4096.86
    2-pentanone 2979.64
    anisole 1334.96
    cyclopentyl methyl ether 2985.85
    gamma-butyrolactone 3933.71
    1-methoxy-2-propanol 2208.99
    pyridine 3596.88
    3-pentanone 1904.69
    furfural 2689.61
    n-dodecane 162.76
    diethylene glycol 1202.73
    diisopropyl ether 1137.9
    tert-amyl alcohol 3227.32
    acetylacetone 2351.27
    n-hexadecane 187.76
    acetophenone 1229.77
    methyl propionate 1817.81
    isopentyl acetate 2222.86
    trichloroethylene 6350.09
    n-nonanol 1086.63
    cyclohexanol 3719.31
    benzyl alcohol 1155.44
    2-ethylhexanol 1568.26
    isooctanol 781.63
    dipropyl ether 1793.68
    1,2-dichlorobenzene 1795.61
    ethyl lactate 619.28
    propylene carbonate 2251.91
    n-methylformamide 1895.47
    2-pentanol 2638.45
    n-pentane 1092.31
    1-propoxy-2-propanol 1992.27
    1-methoxy-2-propyl acetate 1615.42
    2-(2-methoxypropoxy) propanol 1198.36
    mesitylene 688.94
    ε-caprolactone 3448.3
    p-cymene 558.48
    epichlorohydrin 4014.19
    1,1,1-trichloroethane 3889.92
    2-aminoethanol 1077.87
    morpholine-4-carbaldehyde 2612.7
    sulfolane 4548.06
    2,2,4-trimethylpentane 351.84
    2-methyltetrahydrofuran 4554.79
    n-hexyl acetate 2411.48
    isooctane 266.55
    2-(2-butoxyethoxy)ethanol 1685.93
    sec-butyl acetate 1116.23
    tert-butyl acetate 1716.08
    decalin 569.6
    glycerin 803.05
    diglyme 2509.79
    acrylic acid 1595.42
    isopropyl myristate 837.28
    n-butyric acid 3652.09
    acetyl acetate 1486.62
    di(2-ethylhexyl) phthalate 660.51
    ethyl propionate 1410.76
    nitromethane 3770.2
    1,2-diethoxyethane 2219.73
    benzonitrile 1943.2
    trioctyl phosphate 523.96
    1-bromopropane 3440.27
    gamma-valerolactone 3949.76
    n-decanol 754.8
    triethyl phosphate 572.97
    4-methyl-2-pentanol 1172.92
    propionitrile 2411.35
    vinylene carbonate 1996.22
    1,1,2-trichlorotrifluoroethane 2520.99
    DMS 1153.37
    cumene 625.14
    2-octanol 851.07
    2-hexanone 2067.42
    octyl acetate 1076.57
    limonene 1094.39
    1,2-dimethoxyethane 3071.42
    ethyl orthosilicate 581.79
    tributyl phosphate 706.23
    diacetone alcohol 1596.48
    N,N-dimethylaniline 959.38
    acrylonitrile 2364.33
    aniline 1689.52
    1,3-propanediol 1533.96
    bromobenzene 2732.13
    dibromomethane 5177.15
    1,1,2,2-tetrachloroethane 5487.42
    2-methyl-cyclohexyl acetate 1155.6
    tetrabutyl urea 918.56
    diisobutyl methanol 731.87
    2-phenylethanol 1207.23
    styrene 1269.55
    dioctyl adipate 1097.07
    dimethyl sulfate 1035.69
    ethyl butyrate 1461.51
    methyl lactate 756.74
    butyl lactate 1016.01
    diethyl carbonate 886.63
    propanediol butyl ether 1392.39
    triethyl orthoformate 893.11
    p-tert-butyltoluene 530.84
    methyl 4-tert-butylbenzoate 1079.38
    morpholine 4503.92
    tert-butylamine 2894.7
    n-dodecanol 564.14
    dimethoxymethane 2117.46
    ethylene carbonate 1755.19
    cyrene 915.15
    2-ethoxyethyl acetate 1475.71
    2-ethylhexyl acetate 1673.1
    1,2,4-trichlorobenzene 1875.56
    4-methylpyridine 3753.98
    dibutyl ether 1927.76
    2,6-dimethyl-4-heptanol 731.87
    DEF 2798.27
    dimethyl isosorbide 1753.24
    tetrachloroethylene 3345.08
    eugenol 959.24
    triacetin 1505.77
    span 80 1346.16
    1,4-butanediol 743.04
    1,1-dichloroethane 4571.37
    2-methyl-1-pentanol 2025.2
    methyl formate 1258.32
    2-methyl-1-butanol 2705.88
    n-decane 302.39
    butyronitrile 3606.1
    3,7-dimethyl-1-octanol 1245.3
    1-chlorooctane 1120.72
    1-chlorotetradecane 387.21
    n-nonane 338.15
    undecane 207.57
    tert-butylcyclohexane 501.21
    cyclooctane 469.12
    cyclopentanol 3138.75
    tetrahydropyran 5546.22
    tert-amyl methyl ether 2200.25
    2,5,8-trioxanonane 1749.7
    1-hexene 3338.27
    2-isopropoxyethanol 1213.3
    2,2,2-trifluoroethanol 662.46
    methyl butyrate 2117.52

    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