3-Hexenyl isovalerate, (3Z)-

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    35154-45-1

    Molecular formula
    C11H20O2

    SMILES
    CC/C=C\CCOC(=O)CC(C)C

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fruity 93.51%
    Green 92.16%
    Apple 78.37%
    Tropical 68.13%
    Sweet 58.88%
    Pear 57.34%
    Fresh 55.7%
    Banana 54.5%
    Pineapple 53.67%
    Waxy 49.96%

    Scent© AI

  • Properties

    XLogP3-AA
    3.2

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 98.00 °C. @ 15.00 mm Hg

    Flash point est.
    87.14 ˚C

    Solubility expt.

    • soluble in alcohool, most fixed oils; insolouble- water

  • Synonyms

    • cis-3-Hexenyl isovalerate
    • 35154-45-1
    • (Z)-3-Hexenyl isovalerate
    • [(Z)-hex-3-enyl] 3-methylbutanoate
    • (Z)-3-Hexen-1-yl isovalerate
    • cis-3-Hexenyl isopentanoate
    • (Z)-Hex-3-enyl isovalerate
    • (Z)-3-Hexenyl 3-methylbutyrate
    • (Z)-Hex-3-enyl 3-methylbutanoate
    • 3-Hexenyl isopentanoate
    • Hex-3-enyl isovalerate
    • cis-3-Hexenyl 3-methylbutanoate
    • cis-Hex-3-enyl 3-methylbutanoate
    • Isovaleric acid, 3-hexenyl ester
    • 3-Hexenyl 3-methylbutanoate
    • EINECS 252-404-3
    • AI3-35966
    • FEMA No. 3498
    • 3-Hexenyl isovalerate, (3Z)-
    • 3-Hexen-1-yl 3-methylbutanoate
    • (Z)-3-hexenyl 3-methylbutanoate
    • Butanoic acid, 3-methyl-, (3Z)-3-hexenyl ester
    • Butanoic acid, 3-methyl-, 3-hexenyl ester, (Z)-
    • Isovaleric acid cis-3-hexenyl ester
    • 3-Hexenyl 3-methylbutanoate, (3Z)-
    • BRN 2433447
    • Butanoic acid, 3-methyl-, (3Z)-3-hexen-1-yl ester
    • L9KN8775G8
    • EINECS 233-104-1
    • ISOVALERIC ACID, 3-HEXENYL ESTER, (Z)-
    • 3-Hexenyl isovalerate
    • (Z)-3-Hexenyl isopentanoate
    • (Z)-Hex-3-en-1-yl 3-methylbutanoate
    • (3Z)-3-Hexenyl 3-methylbutanoate
    • 3-HEXENYL ISOVALERATE, CIS-
    • CIS-3-HEXENYL-3-METHYLBUTYRATE
    • CIS-3-HEXENYL ISOVALERATE [FHFI]
    • (Z)-3-HEXENYL ISOVALERATE [FCC]
    • WE(6:1(3Z)/4:0(3Me))
    • Butanoic acid, 3-methyl-, 3-hexen-1-yl ester
    • ((Z)-hex-3-enyl) 3-methylbutanoate
    • FEMA 3498
    • UNII-L9KN8775G8
    • [(E)-hex-3-enyl] 3-methylbutanoate
    • MFCD00036533
    • 3Z-Hexenyl Isovalerate
    • cis-3-Hexenyl iso-valerate
    • (3Z)-3-hexenyl isovalerate
    • SCHEMBL573191
    • DTXSID2052029
    • AIQLNKITFBJPFO-WAYWQWQTSA-
    • CHEBI:172060
    • |cis|-3-Hexenyl 3-methylbutanoate
    • 3-Hexenyl ester(Z)-Isovaleric acid
    • LMFA07010592
    • (Z)-Hex-3-en-1-yl3-methylbutanoate
    • Isovaleric acid cis-3-hexen-1-yl ester
    • 3-Methyl-3-hexenyl ester(Z)-Butanoic acid
    • I0307
    • NS00012583
    • D91124
    • (3Z)-HEX-3-EN-1-YL 3-METHYLBUTANOATE
    • cis-3-Hexenyl 3-methylbutanoate, >=97%, FCC, FG
    • Q27282877
    • 252-404-3
    • InChI=1/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-

  • Applications

    Cis-3-Hexenyl 3-methylbutanoate (CAS 35154-45-1) is a green-leaf ester widely employed in flavour and fragrance industries to impart the fresh scent of cut grass, green apple and tropical fruit to beverages, confectionery, chewing gum and cultured dairy products; in perfumery, cosmetics, soaps, detergents and scented candles it lends a natural airy nuance that enhances “outdoor” accords; in agriculture and biological research it functions as a semiochemical for pest attraction, monitoring or for mimicking plant defence signals, and serves as a reference standard in essential-oil analysis; valued for its extremely low odour threshold, good stability and broad solvent compatibility, it is typically dosed at ppm levels to meet IFRA/FEMA guidelines, delivering high sensory impact while maintaining consumer safety.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2941.13
    methanol 2690.01
    isopropanol 2944.17
    water 0.59
    ethyl acetate 2251.92
    n-propanol 2415.78
    acetone 4311.69
    n-butanol 2521.71
    acetonitrile 2296.66
    DMF 3273.71
    toluene 977.29
    isobutanol 2262.62
    1,4-dioxane 2816.41
    methyl acetate 1660.49
    THF 4955.95
    2-butanone 2546.3
    n-pentanol 1667.32
    sec-butanol 2633.6
    n-hexane 1236.15
    ethylene glycol 326.38
    NMP 2929.15
    cyclohexane 1382.21
    DMSO 3179.35
    n-butyl acetate 2139.79
    n-octanol 1017.04
    chloroform 6141.87
    n-propyl acetate 1370.35
    acetic acid 3004.8
    dichloromethane 4630.72
    cyclohexanone 4327.53
    propylene glycol 732.9
    isopropyl acetate 1433.14
    DMAc 2000.14
    2-ethoxyethanol 1159.81
    isopentanol 2201.16
    n-heptane 420.46
    ethyl formate 1175.06
    1,2-dichloroethane 3167.29
    n-hexanol 2091.44
    2-methoxyethanol 1955.79
    isobutyl acetate 917.85
    tetrachloromethane 883.8
    n-pentyl acetate 1139.01
    transcutol 4363.17
    n-heptanol 765.54
    ethylbenzene 640.0
    MIBK 1395.72
    2-propoxyethanol 1921.15
    tert-butanol 3417.56
    MTBE 2699.16
    2-butoxyethanol 971.16
    propionic acid 1834.86
    o-xylene 642.23
    formic acid 471.49
    diethyl ether 2529.73
    m-xylene 741.51
    p-xylene 861.67
    chlorobenzene 1687.39
    dimethyl carbonate 500.2
    n-octane 168.32
    formamide 564.53
    cyclopentanone 3861.92
    2-pentanone 2468.38
    anisole 1012.05
    cyclopentyl methyl ether 2487.78
    gamma-butyrolactone 3542.67
    1-methoxy-2-propanol 1890.84
    pyridine 2409.23
    3-pentanone 1622.26
    furfural 2263.51
    n-dodecane 120.56
    diethylene glycol 987.09
    diisopropyl ether 903.69
    tert-amyl alcohol 2777.59
    acetylacetone 2029.22
    n-hexadecane 140.88
    acetophenone 945.07
    methyl propionate 1446.47
    isopentyl acetate 1809.34
    trichloroethylene 5345.66
    n-nonanol 832.17
    cyclohexanol 2780.7
    benzyl alcohol 827.93
    2-ethylhexanol 1166.56
    isooctanol 653.25
    dipropyl ether 1331.18
    1,2-dichlorobenzene 1440.54
    ethyl lactate 556.16
    propylene carbonate 2051.64
    n-methylformamide 1315.11
    2-pentanol 2171.5
    n-pentane 755.71
    1-propoxy-2-propanol 1668.62
    1-methoxy-2-propyl acetate 1350.13
    2-(2-methoxypropoxy) propanol 994.34
    mesitylene 530.52
    ε-caprolactone 2875.08
    p-cymene 422.93
    epichlorohydrin 3389.62
    1,1,1-trichloroethane 3568.3
    2-aminoethanol 856.7
    morpholine-4-carbaldehyde 2060.28
    sulfolane 4057.69
    2,2,4-trimethylpentane 272.29
    2-methyltetrahydrofuran 3889.58
    n-hexyl acetate 1919.72
    isooctane 239.07
    2-(2-butoxyethoxy)ethanol 1407.36
    sec-butyl acetate 964.93
    tert-butyl acetate 1574.07
    decalin 426.0
    glycerin 719.07
    diglyme 2070.09
    acrylic acid 1380.96
    isopropyl myristate 651.76
    n-butyric acid 3091.04
    acetyl acetate 1215.38
    di(2-ethylhexyl) phthalate 516.52
    ethyl propionate 1093.18
    nitromethane 3086.99
    1,2-diethoxyethane 1627.64
    benzonitrile 1365.67
    trioctyl phosphate 420.38
    1-bromopropane 2536.81
    gamma-valerolactone 3432.5
    n-decanol 586.38
    triethyl phosphate 456.68
    4-methyl-2-pentanol 992.58
    propionitrile 1759.89
    vinylene carbonate 1630.08
    1,1,2-trichlorotrifluoroethane 2282.31
    DMS 937.53
    cumene 453.96
    2-octanol 677.94
    2-hexanone 1716.73
    octyl acetate 846.52
    limonene 810.62
    1,2-dimethoxyethane 2229.13
    ethyl orthosilicate 463.67
    tributyl phosphate 551.88
    diacetone alcohol 1538.51
    N,N-dimethylaniline 702.52
    acrylonitrile 1666.36
    aniline 1177.78
    1,3-propanediol 1281.63
    bromobenzene 1868.6
    dibromomethane 3736.52
    1,1,2,2-tetrachloroethane 4873.54
    2-methyl-cyclohexyl acetate 941.12
    tetrabutyl urea 693.72
    diisobutyl methanol 672.31
    2-phenylethanol 927.12
    styrene 814.24
    dioctyl adipate 835.48
    dimethyl sulfate 843.75
    ethyl butyrate 1130.87
    methyl lactate 688.28
    butyl lactate 877.07
    diethyl carbonate 696.1
    propanediol butyl ether 1203.43
    triethyl orthoformate 731.5
    p-tert-butyltoluene 413.61
    methyl 4-tert-butylbenzoate 887.75
    morpholine 3647.42
    tert-butylamine 2350.89
    n-dodecanol 439.77
    dimethoxymethane 1510.09
    ethylene carbonate 1446.23
    cyrene 770.35
    2-ethoxyethyl acetate 1115.6
    2-ethylhexyl acetate 1326.52
    1,2,4-trichlorobenzene 1567.35
    4-methylpyridine 2448.42
    dibutyl ether 1430.68
    2,6-dimethyl-4-heptanol 672.31
    DEF 2152.01
    dimethyl isosorbide 1457.38
    tetrachloroethylene 2836.91
    eugenol 791.3
    triacetin 1225.61
    span 80 1147.61
    1,4-butanediol 534.5
    1,1-dichloroethane 3876.42
    2-methyl-1-pentanol 1469.11
    methyl formate 939.28
    2-methyl-1-butanol 2015.22
    n-decane 226.96
    butyronitrile 2527.54
    3,7-dimethyl-1-octanol 1008.31
    1-chlorooctane 837.32
    1-chlorotetradecane 304.81
    n-nonane 252.44
    undecane 158.24
    tert-butylcyclohexane 397.89
    cyclooctane 355.31
    cyclopentanol 2636.74
    tetrahydropyran 4456.27
    tert-amyl methyl ether 1755.71
    2,5,8-trioxanonane 1393.14
    1-hexene 2276.26
    2-isopropoxyethanol 941.3
    2,2,2-trifluoroethanol 664.77
    methyl butyrate 1619.82

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.077 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.88 %
Category 2
Products applied to the axillae
 0.023 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.88 %
Category 3
Products applied to the face/body using fingertips
 0.46 % Category 8
Products with significant anogenital exposure
 0.037 %
Category 4
Products related to fine fragrance
 0.43 % Category 9
Products with body and hand exposure, primarily rinse off
 0.84 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.11 % Category 10A
Household care products with mostly hand contact
 1.8 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.11 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 3 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.11 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.037 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.037 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.037 %
Category 6
Products with oral and lip exposure
 0.25 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction

Botanical

Name CAS Botanical Proportion
Mentha x villosa (Greece) 1 Mentha x villosa Hudson, fam. Lamiaceae (Labiatae) 0.05%
Mentha x villosa (Greece) 2 Mentha x villosa Hudson, fam. Lamiaceae (Labiatae) 0.2%
Mentha x villoso-nervata (Greece) 1 Mentha x villoso-nervata Opiz (M.longifolia L. x M.spicata L.) (Chemot.I) 0.05%
Daylily, Headspace Living Flower 1 Hemerocallis minor hybrid, fam. Liliaceae 0.08%