3-Hexenyl 2-methylbutyrate, (3Z)-

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  • Identifiers

    CAS number
    53398-85-9

    Molecular formula
    C11H20O2

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

    Safety labels

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 1231.33

  • Odor profile

    Green 93.55%
    Fruity 93.35%
    Apple 76.79%
    Tropical 71.58%
    Pear 57.82%
    Sweet 57.39%
    Fresh 56.22%
    Waxy 52.34%
    Pineapple 49.45%
    Banana 49.27%

    Scent© AI

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    8.25 (weak base)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 95.00 °C. @ 30.00 mm Hg

    Flash point est.
    87.1 ˚C

  • Synonyms

    • 53398-85-9
    • cis-3-Hexenyl 2-methylbutanoate
    • (Z)-Hex-3-en-1-yl 2-methylbutanoate
    • (Z)-3-Hexenyl 2-methylbutyrate
    • [(Z)-hex-3-enyl] 2-methylbutanoate
    • cis-3-Hexenyl 2-methylbutyrate
    • 3-Hexenyl 2-methylbutanoate
    • (Z)-Hex-3-enyl 2-methylbutyrate
    • 2-Methylbutyric Acid cis-3-Hexen-1-yl Ester
    • FEMA No. 3497
    • Butanoic acid, 2-methyl-, (3Z)-3-hexenyl ester
    • N181NM2UXZ
    • 10094-41-4
    • 3-Hexenyl 2-methylbutyrate, (3Z)-
    • Hex-3-enyl 2-methylbutyrate
    • (3Z)-hex-3-en-1-yl 2-methylbutanoate
    • Butanoic acid, 2-methyl-, 3-hexenyl ester, (Z)-
    • Butanoic acid, 2-methyl-, (3Z)-3-hexen-1-yl ester
    • EINECS 233-224-4
    • EINECS 258-517-4
    • (Z)-3-hexen-1-yl 2-methyl butyrate
    • AI3-33349
    • Butyric acid, 2-methyl-, 3-hexenyl ester
    • cis-3-Hexenyl-2-methyl butanoate (natural)
    • DTXSID5052177
    • (Z)-3-Hexenyl 2-methylbutanoate
    • 3-HEXENYL 2-METHYLBUTYRATE, CIS-
    • (Z)-3-HEXEN-1-OL 2-METHYLBUTANOATE
    • (Z)-3-HEXENYL 2-METHYLBUTYRATE [FCC]
    • CIS-3-HEXENYL 2-METHYLBUTYRATE [FHFI]
    • (+/-)-CIS-3-HEXENYL 2-METHYLBUTYRATE
    • CIS-3-HEXENYL 2-METHYLBUTYRATE, (+/-)-
    • CIS-3-HEXENYL 2-METHYLBUTANOATE 97+per cent
    • Butanoic acid, 2-methyl-, 3-hexen-1-yl ester
    • MFCD00036530
    • UNII-N181NM2UXZ
    • DTXSID50860656
    • cis-3-Hexen-1-yl 2-Methylbutyrate
    • SCHEMBL309638
    • DTXCID5030747
    • FEMA 3497
    • 3Z-Hexenyl alpha Methyl Butyrate
    • DTXCID20810188
    • CHEBI:172040
    • (3Z)-3-hexenyl 2-methylbutyrate
    • LMFA07010804
    • cis-3-Hexenyl-.alpha.-methylbutyrate
    • (3Z)-3-Hexenyl 2-methylbutanoate #
    • AKOS015841178
    • CS-W016997
    • AS-62144
    • 2-Methyl-3-hexenyl ester(Z)-Butanoic acid
    • cis-3-Hexenyl 2-methylbutanoate, FCC, FG
    • M0734
    • NS00012585
    • D91381
    • 2-Methylbutyric acid (cis)-3-hexen-1-yl ester
    • cis-3-Hexenyl 2-methylbutanoate, >=97%, FCC
    • Q27284384
    • 258-517-4

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5476.86
    methanol 5581.52
    isopropanol 4884.5
    water 0.77
    ethyl acetate 7288.26
    n-propanol 4680.36
    acetone 9582.42
    n-butanol 4683.44
    acetonitrile 7924.29
    DMF 6534.47
    toluene 2937.36
    isobutanol 4425.21
    1,4-dioxane 6582.79
    methyl acetate 5389.8
    THF 7139.4
    2-butanone 7262.88
    n-pentanol 3466.47
    sec-butanol 5055.7
    n-hexane 1948.87
    ethylene glycol 349.45
    NMP 5361.23
    cyclohexane 2345.8
    DMSO 5576.97
    n-butyl acetate 5973.16
    n-octanol 1877.49
    chloroform 13218.87
    n-propyl acetate 4739.54
    acetic acid 4799.33
    dichloromethane 12645.82
    cyclohexanone 8664.33
    propylene glycol 684.76
    isopropyl acetate 4408.57
    DMAc 4475.75
    2-ethoxyethanol 2983.96
    isopentanol 4870.17
    n-heptane 622.28
    ethyl formate 3289.78
    1,2-dichloroethane 8483.58
    n-hexanol 3600.1
    2-methoxyethanol 3859.78
    isobutyl acetate 2657.76
    tetrachloromethane 2530.37
    n-pentyl acetate 3246.25
    transcutol 10386.77
    n-heptanol 1538.33
    ethylbenzene 1956.86
    MIBK 3301.48
    2-propoxyethanol 3573.02
    tert-butanol 6699.66
    MTBE 8582.52
    2-butoxyethanol 2136.91
    propionic acid 3459.53
    o-xylene 1813.89
    formic acid 837.81
    diethyl ether 8210.77
    m-xylene 1898.54
    p-xylene 2569.14
    chlorobenzene 4443.81
    dimethyl carbonate 1163.2
    n-octane 312.57
    formamide 1476.36
    cyclopentanone 7171.86
    2-pentanone 6274.61
    anisole 2988.76
    cyclopentyl methyl ether 4919.02
    gamma-butyrolactone 6907.54
    1-methoxy-2-propanol 3136.36
    pyridine 6919.24
    3-pentanone 4389.87
    furfural 4618.67
    n-dodecane 202.63
    diethylene glycol 1610.52
    diisopropyl ether 2374.17
    tert-amyl alcohol 6331.68
    acetylacetone 4823.09
    n-hexadecane 240.18
    acetophenone 2652.6
    methyl propionate 3965.69
    isopentyl acetate 4687.72
    trichloroethylene 13998.55
    n-nonanol 1519.43
    cyclohexanol 4877.27
    benzyl alcohol 2046.13
    2-ethylhexanol 2358.19
    isooctanol 1422.51
    dipropyl ether 2826.47
    1,2-dichlorobenzene 3587.47
    ethyl lactate 1098.08
    propylene carbonate 3630.71
    n-methylformamide 3206.21
    2-pentanol 4394.79
    n-pentane 1197.62
    1-propoxy-2-propanol 2912.71
    1-methoxy-2-propyl acetate 2999.53
    2-(2-methoxypropoxy) propanol 1790.78
    mesitylene 1267.58
    ε-caprolactone 6579.26
    p-cymene 950.88
    epichlorohydrin 7863.95
    1,1,1-trichloroethane 8885.5
    2-aminoethanol 1136.2
    morpholine-4-carbaldehyde 4251.44
    sulfolane 6098.33
    2,2,4-trimethylpentane 591.98
    2-methyltetrahydrofuran 7618.39
    n-hexyl acetate 4090.35
    isooctane 471.25
    2-(2-butoxyethoxy)ethanol 2617.09
    sec-butyl acetate 3124.62
    tert-butyl acetate 3826.59
    decalin 872.85
    glycerin 760.77
    diglyme 4547.38
    acrylic acid 2480.3
    isopropyl myristate 1272.56
    n-butyric acid 5825.05
    acetyl acetate 3373.57
    di(2-ethylhexyl) phthalate 933.25
    ethyl propionate 3629.44
    nitromethane 7227.2
    1,2-diethoxyethane 5166.04
    benzonitrile 3829.48
    trioctyl phosphate 738.53
    1-bromopropane 6692.44
    gamma-valerolactone 6792.0
    n-decanol 1014.22
    triethyl phosphate 990.96
    4-methyl-2-pentanol 2066.62
    propionitrile 5582.57
    vinylene carbonate 3298.31
    1,1,2-trichlorotrifluoroethane 4043.73
    DMS 2167.78
    cumene 1211.6
    2-octanol 1418.49
    2-hexanone 4486.33
    octyl acetate 1648.51
    limonene 1626.15
    1,2-dimethoxyethane 5828.59
    ethyl orthosilicate 1051.89
    tributyl phosphate 1077.1
    diacetone alcohol 2846.77
    N,N-dimethylaniline 1858.83
    acrylonitrile 5389.74
    aniline 3120.28
    1,3-propanediol 2109.19
    bromobenzene 5182.63
    dibromomethane 9456.25
    1,1,2,2-tetrachloroethane 11018.98
    2-methyl-cyclohexyl acetate 1938.15
    tetrabutyl urea 1270.92
    diisobutyl methanol 1201.35
    2-phenylethanol 1980.68
    styrene 2651.24
    dioctyl adipate 1513.87
    dimethyl sulfate 1592.02
    ethyl butyrate 3234.59
    methyl lactate 1081.36
    butyl lactate 1777.96
    diethyl carbonate 1879.1
    propanediol butyl ether 1903.11
    triethyl orthoformate 1754.07
    p-tert-butyltoluene 882.15
    methyl 4-tert-butylbenzoate 1736.67
    morpholine 8070.67
    tert-butylamine 5022.01
    n-dodecanol 724.56
    dimethoxymethane 3283.89
    ethylene carbonate 2981.1
    cyrene 1370.57
    2-ethoxyethyl acetate 3210.95
    2-ethylhexyl acetate 3637.61
    1,2,4-trichlorobenzene 3645.4
    4-methylpyridine 7752.42
    dibutyl ether 3291.21
    2,6-dimethyl-4-heptanol 1201.35
    DEF 6065.85
    dimethyl isosorbide 2742.22
    tetrachloroethylene 6826.84
    eugenol 1682.18
    triacetin 2337.47
    span 80 1797.44
    1,4-butanediol 977.21
    1,1-dichloroethane 10300.98
    2-methyl-1-pentanol 3626.14
    methyl formate 2184.5
    2-methyl-1-butanol 4718.97
    n-decane 393.6
    butyronitrile 7060.29
    3,7-dimethyl-1-octanol 1884.19
    1-chlorooctane 1656.99
    1-chlorotetradecane 533.23
    n-nonane 426.23
    undecane 266.35
    tert-butylcyclohexane 798.32
    cyclooctane 587.38
    cyclopentanol 3856.07
    tetrahydropyran 9864.04
    tert-amyl methyl ether 5023.61
    2,5,8-trioxanonane 2675.38
    1-hexene 4784.11
    2-isopropoxyethanol 2446.29
    2,2,2-trifluoroethanol 1111.75
    methyl butyrate 5352.51

    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

Botanical

Name CAS Botanical Proportion
Blumea brevipes Blumea brevipes (Oliv. & Hiern) Willd., fam. Asteraceae (Compositae) 0.4%
Calamintha nepeta (Italy) Calamintha nepeta (L.) Savi ssp. nepeta, fam. Lamiaceae (Labiatae) 0.1%
Pistacia lentiscus (Spain) 3 whole plant 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.1%
Hyptis crenata (Brazil) Hyptis crenata Pohl ex Benth, fam. Lamiaceae (Labiatae) 0.02%
Inula verbascifolia ssp. methanea Inula verbascifolia ssp methanea (Hausskn.) Turin, fam. Asteraceae 0.01%
Carapa guianensis Carapa guianensis Aubl., fam. Meliaceae 0.05%