2-Hexenoic acid, 2-methyl-, methyl ester, (2E)-

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  • Identifiers

    CAS number
    16493-96-2

    Molecular formula
    C8H14O2

    SMILES
    CCC/C=C(\C)/C(=O)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 96.53%
    Green 82.98%
    Sweet 62.75%
    Apple 56.52%
    Fresh 46.81%
    Tropical 46.52%
    Herbal 45.38%
    Banana 45.05%
    Pear 42.62%
    Floral 42.54%

     

    Flavor
    Fruity 75.55%
    Green 46.33%
    Floral 45.66%
    Herbal 41.24%
    Spicy 40.83%
    Sweet 40.23%
    Berry 35.8%
    Woody 34.77%
    Tropical 33.07%
    Apple 30.3%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    8.3 (weak base)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    174°C

    Flash point

    • 55.13 ˚C est.

  • Synonyms

    • 2-Hexenoic acid, 2-methyl-, methyl ester, (2E)-
    • 16493-96-2
    • DTXSID30884911
    • Methyl (2E)-2-methyl-2-hexenoate
    • RefChem:472888
    • DTXCID601024330
    • methyl (2E)-2-methylhex-2-enoate
    • 2-Hexenoic acid, 2-methyl-, methyl ester
    • SCHEMBL19601525
    • Methyl (2E)-2-methyl-2-hexenoate #
    • 16493-96-2

  • Applications

    2-Hexenoic acid, 2-methyl-, methyl ester, (2E)- (CAS 16493-96-2) is commonly used as a fragrance ingredient in perfumery and cosmetics, delivering green and fruity note profiles; it may be used as an intermediate in the synthesis of other aroma compounds and flavor ingredients for food processing under applicable regulatory limits; it can appear in household products and cleaners as an odorant component; it also serves as a reactive intermediate in industrial manufacturing for preparing other esters and related chemicals used in coatings/inks and polymer applications; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4418.66
    methanol 5044.47
    isopropanol 3760.25
    water 3.31
    ethyl acetate 2655.38
    n-propanol 3453.02
    acetone 3568.08
    n-butanol 3233.92
    acetonitrile 3644.3
    DMF 3527.55
    toluene 1319.04
    isobutanol 2942.29
    1,4-dioxane 4223.38
    methyl acetate 2515.97
    THF 3696.08
    2-butanone 2898.1
    n-pentanol 2304.2
    sec-butanol 3429.43
    n-hexane 424.94
    ethylene glycol 572.22
    NMP 2532.32
    cyclohexane 740.32
    DMSO 2201.4
    n-butyl acetate 2066.89
    n-octanol 985.66
    chloroform 7393.55
    n-propyl acetate 1666.71
    acetic acid 3565.6
    dichloromethane 6200.29
    cyclohexanone 3408.79
    propylene glycol 783.17
    isopropyl acetate 1463.14
    DMAc 2074.26
    2-ethoxyethanol 2309.58
    isopentanol 2732.21
    n-heptane 210.21
    ethyl formate 1964.51
    1,2-dichloroethane 3638.94
    n-hexanol 2152.16
    2-methoxyethanol 3431.86
    isobutyl acetate 964.77
    tetrachloromethane 1506.39
    n-pentyl acetate 1220.49
    transcutol 4054.81
    n-heptanol 1008.93
    ethylbenzene 773.6
    MIBK 1220.46
    2-propoxyethanol 2502.27
    tert-butanol 4641.76
    MTBE 3475.28
    2-butoxyethanol 1461.06
    propionic acid 2207.41
    o-xylene 803.78
    formic acid 1010.93
    diethyl ether 3087.89
    m-xylene 836.0
    p-xylene 1038.94
    chlorobenzene 1843.35
    dimethyl carbonate 566.27
    n-octane 114.69
    formamide 1455.58
    cyclopentanone 3130.94
    2-pentanone 2253.85
    anisole 1368.34
    cyclopentyl methyl ether 2031.07
    gamma-butyrolactone 3506.83
    1-methoxy-2-propanol 2179.41
    pyridine 3555.53
    3-pentanone 1478.24
    furfural 2774.38
    n-dodecane 87.6
    diethylene glycol 1347.28
    diisopropyl ether 778.02
    tert-amyl alcohol 4036.08
    acetylacetone 1651.91
    n-hexadecane 101.22
    acetophenone 1150.6
    methyl propionate 1594.89
    isopentyl acetate 1705.09
    trichloroethylene 6843.21
    n-nonanol 781.27
    cyclohexanol 2760.93
    benzyl alcohol 1223.05
    2-ethylhexanol 1108.22
    isooctanol 802.91
    dipropyl ether 941.3
    1,2-dichlorobenzene 1469.84
    ethyl lactate 541.46
    propylene carbonate 1784.66
    n-methylformamide 2236.56
    2-pentanol 2306.31
    n-pentane 445.17
    1-propoxy-2-propanol 1543.71
    1-methoxy-2-propyl acetate 1174.46
    2-(2-methoxypropoxy) propanol 877.22
    mesitylene 549.48
    ε-caprolactone 2712.55
    p-cymene 438.23
    epichlorohydrin 3965.31
    1,1,1-trichloroethane 4079.98
    2-aminoethanol 1409.63
    morpholine-4-carbaldehyde 2519.19
    sulfolane 2857.34
    2,2,4-trimethylpentane 258.48
    2-methyltetrahydrofuran 3820.58
    n-hexyl acetate 1653.28
    isooctane 199.94
    2-(2-butoxyethoxy)ethanol 1293.57
    sec-butyl acetate 1048.5
    tert-butyl acetate 1528.46
    decalin 281.92
    glycerin 835.51
    diglyme 2303.1
    acrylic acid 1771.14
    isopropyl myristate 477.46
    n-butyric acid 3134.53
    acetyl acetate 1251.57
    di(2-ethylhexyl) phthalate 422.52
    ethyl propionate 1172.75
    nitromethane 4217.54
    1,2-diethoxyethane 1746.14
    benzonitrile 1975.06
    trioctyl phosphate 341.82
    1-bromopropane 2653.98
    gamma-valerolactone 3450.44
    n-decanol 516.77
    triethyl phosphate 392.84
    4-methyl-2-pentanol 1070.44
    propionitrile 2794.56
    vinylene carbonate 1798.93
    1,1,2-trichlorotrifluoroethane 2405.95
    DMS 835.4
    cumene 526.61
    2-octanol 786.34
    2-hexanone 1651.4
    octyl acetate 655.09
    limonene 698.44
    1,2-dimethoxyethane 3101.04
    ethyl orthosilicate 425.19
    tributyl phosphate 412.32
    diacetone alcohol 1510.63
    N,N-dimethylaniline 851.47
    acrylonitrile 3046.06
    aniline 1672.24
    1,3-propanediol 2151.0
    bromobenzene 2003.91
    dibromomethane 4206.2
    1,1,2,2-tetrachloroethane 5028.14
    2-methyl-cyclohexyl acetate 753.74
    tetrabutyl urea 496.32
    diisobutyl methanol 585.88
    2-phenylethanol 1088.26
    styrene 1029.68
    dioctyl adipate 583.69
    dimethyl sulfate 741.12
    ethyl butyrate 1113.52
    methyl lactate 616.81
    butyl lactate 764.08
    diethyl carbonate 670.88
    propanediol butyl ether 1156.63
    triethyl orthoformate 643.63
    p-tert-butyltoluene 436.82
    methyl 4-tert-butylbenzoate 830.14
    morpholine 5140.24
    tert-butylamine 3329.97
    n-dodecanol 363.57
    dimethoxymethane 1771.5
    ethylene carbonate 1548.18
    cyrene 763.19
    2-ethoxyethyl acetate 1290.41
    2-ethylhexyl acetate 1255.18
    1,2,4-trichlorobenzene 1614.97
    4-methylpyridine 3401.61
    dibutyl ether 977.77
    2,6-dimethyl-4-heptanol 585.88
    DEF 2338.34
    dimethyl isosorbide 1271.27
    tetrachloroethylene 3452.48
    eugenol 871.82
    triacetin 934.32
    span 80 840.24
    1,4-butanediol 945.68
    1,1-dichloroethane 4705.79
    2-methyl-1-pentanol 2050.59
    methyl formate 1626.08
    2-methyl-1-butanol 2754.89
    n-decane 157.76
    butyronitrile 3479.64
    3,7-dimethyl-1-octanol 853.59
    1-chlorooctane 675.26
    1-chlorotetradecane 224.32
    n-nonane 163.11
    undecane 113.02
    tert-butylcyclohexane 282.93
    cyclooctane 185.72
    cyclopentanol 2598.32
    tetrahydropyran 4397.61
    tert-amyl methyl ether 2141.4
    2,5,8-trioxanonane 1278.49
    1-hexene 1390.43
    2-isopropoxyethanol 1605.34
    2,2,2-trifluoroethanol 867.39
    methyl butyrate 1831.47

    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