(3Z)-3-Hexen-1-yl 3-methyl-2-butenoate

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  • Identifiers

    CAS number
    65416-28-6

    Molecular formula
    C11H18O2

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

    Safety labels

  • Odor profile

    Fragrance
    Green 94.17%
    Fruity 74.02%
    Herbal 58.42%
    Apple 53.86%
    Tropical 52.23%
    Fresh 52.05%
    Vegetable 52.02%
    Floral 51.02%
    Leafy 48.39%
    Sweet 45.83%

     

    Flavor
    Green 76.18%
    Fruity 51.46%
    Sweet 38.11%
    Tropical 37.98%
    Apple 37.85%
    Grassy 35.51%
    Fresh 35.23%
    Fatty 33.63%
    Pear 32.03%
    Waxy 31.83%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    8.34 (weak base)

    Molecular weight
    182.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    230°C

    Flash point

    • 95.66 ˚C est.

  • Synonyms

    • RefChem:401678
    • (3Z)-3-Hexen-1-yl 3-methyl-2-butenoate
    • 65416-28-6
    • HEXENYL-CIS-3-SENECIOATE
    • 2-Butenoic acid, 3-methyl-, (3Z)-3-hexen-1-yl ester
    • cis-3-hexenylsenecioat
    • (3Z)-HEX-3-EN-1-YL 3-METHYLBUT-2-ENOATE
    • DTXSID40886764
    • NIWIFUKCMGYZHJ-WAYWQWQTSA-N
    • AKOS006238783
    • (Z)-hex-3-en-1-yl 3-methylbut-2-enoate
    • 65416-28-6

  • Applications

    (3Z)-3-Hexen-1-yl 3-methyl-2-butenoate (CAS 65416-28-6) is typically used as a fragrance ingredient and odorant, contributing green, leafy notes in perfumery and cosmetic formulations. It may serve as an intermediate or building block in fragrance synthesis, enabling the development of green and fruity scent profiles. In practice, it is employed in personal care products such as perfumes, lotions, and other cosmetic formulations to impart aroma. It can also appear in household products like air fresheners and cleaners as a fragrance contributor. In industrial settings, it may function as a fragrance-release additive in polymers/plastics or as part of aroma-focused formulations for various manufacturing applications. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1464.3
    methanol 1420.23
    isopropanol 1408.36
    water 0.34
    ethyl acetate 1112.25
    n-propanol 1227.53
    acetone 2109.91
    n-butanol 1231.78
    acetonitrile 1108.3
    DMF 2167.03
    toluene 491.56
    isobutanol 1085.91
    1,4-dioxane 1514.43
    methyl acetate 902.36
    THF 2847.45
    2-butanone 1384.64
    n-pentanol 816.59
    sec-butanol 1290.83
    n-hexane 492.55
    ethylene glycol 179.07
    NMP 1905.25
    cyclohexane 526.69
    DMSO 1917.03
    n-butyl acetate 997.78
    n-octanol 512.63
    chloroform 3235.31
    n-propyl acetate 692.02
    acetic acid 1552.57
    dichloromethane 2407.82
    cyclohexanone 2206.05
    propylene glycol 423.44
    isopropyl acetate 679.24
    DMAc 1266.41
    2-ethoxyethanol 626.12
    isopentanol 1032.38
    n-heptane 164.46
    ethyl formate 590.36
    1,2-dichloroethane 1700.43
    n-hexanol 1056.51
    2-methoxyethanol 1146.43
    isobutyl acetate 463.8
    tetrachloromethane 373.94
    n-pentyl acetate 538.82
    transcutol 2365.17
    n-heptanol 395.05
    ethylbenzene 339.95
    MIBK 716.9
    2-propoxyethanol 1059.57
    tert-butanol 1701.76
    MTBE 1220.15
    2-butoxyethanol 528.24
    propionic acid 987.08
    o-xylene 343.81
    formic acid 258.95
    diethyl ether 1152.33
    m-xylene 399.75
    p-xylene 437.47
    chlorobenzene 838.34
    dimethyl carbonate 307.29
    n-octane 73.34
    formamide 316.94
    cyclopentanone 2205.87
    2-pentanone 1247.93
    anisole 574.67
    cyclopentyl methyl ether 1371.81
    gamma-butyrolactone 2105.44
    1-methoxy-2-propanol 1096.55
    pyridine 1247.39
    3-pentanone 833.0
    furfural 1280.19
    n-dodecane 55.46
    diethylene glycol 598.18
    diisopropyl ether 392.24
    tert-amyl alcohol 1382.01
    acetylacetone 1062.41
    n-hexadecane 64.93
    acetophenone 539.73
    methyl propionate 807.52
    isopentyl acetate 875.19
    trichloroethylene 3021.92
    n-nonanol 418.01
    cyclohexanol 1329.02
    benzyl alcohol 465.77
    2-ethylhexanol 568.66
    isooctanol 338.81
    dipropyl ether 616.72
    1,2-dichlorobenzene 744.41
    ethyl lactate 329.97
    propylene carbonate 1170.39
    n-methylformamide 757.02
    2-pentanol 1007.71
    n-pentane 325.48
    1-propoxy-2-propanol 891.9
    1-methoxy-2-propyl acetate 727.77
    2-(2-methoxypropoxy) propanol 610.14
    mesitylene 283.13
    ε-caprolactone 1472.18
    p-cymene 229.77
    epichlorohydrin 2015.42
    1,1,1-trichloroethane 1822.21
    2-aminoethanol 487.62
    morpholine-4-carbaldehyde 1249.86
    sulfolane 2467.28
    2,2,4-trimethylpentane 123.42
    2-methyltetrahydrofuran 2105.71
    n-hexyl acetate 935.81
    isooctane 110.7
    2-(2-butoxyethoxy)ethanol 821.82
    sec-butyl acetate 474.44
    tert-butyl acetate 793.88
    decalin 188.51
    glycerin 413.08
    diglyme 1219.62
    acrylic acid 775.56
    isopropyl myristate 335.87
    n-butyric acid 1508.91
    acetyl acetate 618.61
    di(2-ethylhexyl) phthalate 295.09
    ethyl propionate 582.31
    nitromethane 1640.54
    1,2-diethoxyethane 805.17
    benzonitrile 686.35
    trioctyl phosphate 232.06
    1-bromopropane 1318.94
    gamma-valerolactone 1913.35
    n-decanol 303.44
    triethyl phosphate 257.13
    4-methyl-2-pentanol 475.94
    propionitrile 911.43
    vinylene carbonate 920.94
    1,1,2-trichlorotrifluoroethane 1315.3
    DMS 539.48
    cumene 245.09
    2-octanol 343.02
    2-hexanone 874.42
    octyl acetate 448.47
    limonene 400.23
    1,2-dimethoxyethane 1179.42
    ethyl orthosilicate 253.14
    tributyl phosphate 295.27
    diacetone alcohol 864.23
    N,N-dimethylaniline 410.81
    acrylonitrile 911.06
    aniline 621.52
    1,3-propanediol 679.82
    bromobenzene 942.04
    dibromomethane 1936.93
    1,1,2,2-tetrachloroethane 2748.88
    2-methyl-cyclohexyl acetate 501.86
    tetrabutyl urea 387.85
    diisobutyl methanol 336.43
    2-phenylethanol 522.88
    styrene 425.09
    dioctyl adipate 452.19
    dimethyl sulfate 518.41
    ethyl butyrate 555.57
    methyl lactate 425.62
    butyl lactate 458.2
    diethyl carbonate 373.23
    propanediol butyl ether 667.12
    triethyl orthoformate 373.73
    p-tert-butyltoluene 222.78
    methyl 4-tert-butylbenzoate 514.55
    morpholine 2010.7
    tert-butylamine 1130.43
    n-dodecanol 232.11
    dimethoxymethane 937.4
    ethylene carbonate 783.51
    cyrene 495.33
    2-ethoxyethyl acetate 577.1
    2-ethylhexyl acetate 636.82
    1,2,4-trichlorobenzene 845.82
    4-methylpyridine 1244.3
    dibutyl ether 651.27
    2,6-dimethyl-4-heptanol 336.43
    DEF 1131.17
    dimethyl isosorbide 905.78
    tetrachloroethylene 1491.29
    eugenol 489.11
    triacetin 654.5
    span 80 648.89
    1,4-butanediol 283.07
    1,1-dichloroethane 2012.96
    2-methyl-1-pentanol 745.08
    methyl formate 551.06
    2-methyl-1-butanol 952.74
    n-decane 101.44
    butyronitrile 1171.49
    3,7-dimethyl-1-octanol 507.63
    1-chlorooctane 411.69
    1-chlorotetradecane 156.35
    n-nonane 109.37
    undecane 72.35
    tert-butylcyclohexane 178.27
    cyclooctane 143.5
    cyclopentanol 1330.79
    tetrahydropyran 2237.43
    tert-amyl methyl ether 855.96
    2,5,8-trioxanonane 833.55
    1-hexene 1028.9
    2-isopropoxyethanol 511.96
    2,2,2-trifluoroethanol 341.21
    methyl butyrate 841.08

    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