Methyl 2-hexenoate, (2E)-

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  • Identifiers

    CAS number
    13894-63-8

    Molecular formula
    C7H12O2

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

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fruity 97.9%
    Green 89.35%
    Sweet 70.88%
    Apple 62.71%
    Banana 58.16%
    Fresh 57.95%
    Pineapple 57.77%
    Tropical 54.46%
    Pear 50.54%
    Fatty 45.16%

    Scent© AI

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    7.83 (neutral)

    Molecular weight
    128.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 168.00 to 170.00 °C. @ 760.00 mm Hg

    Flash point est.
    48.57 ˚C

    Solubility expt.

    • very slightly
    • Very slightly soluble in water; soluble in oils
    • Soluble (in ethanol)

  • Synonyms

    • 13894-63-8
    • METHYL 2-HEXENOATE
    • Methyl Trans-2-Hexenoate
    • Methyl (E)-hex-2-enoate
    • (2E)-2-Hexenoic Acid Methyl Ester
    • 2-Hexenoic acid, methyl ester, (2E)-
    • 2396-77-2
    • Methyl (E)-2-hexenoate
    • Methyl 2E-hexenoate
    • 2-Hexenoic acid, methyl ester, (E)-
    • methyl (2E)-hex-2-enoate
    • Methyl 2-hexenoate, (2E)-
    • Methyl (2E)-2-hexenoate
    • X2DDU82182
    • EINECS 237-663-2
    • DTXSID80884724
    • METHYL 2-HEXENOATE, (E)-
    • METHYL 2-HEXENOATE, TRANS-
    • (E)-hex-2-enoic acid methyl ester
    • FEMA NO. 2709, E-
    • UNII-X2DDU82182
    • Methyl-hex-2-enoate
    • Methyl(E)-hex-2-enoate
    • (2E)-methyl 2-hexenoate
    • (E)-methyl hex-2-enoate
    • SCHEMBL873967
    • SCHEMBL873968
    • FEMA 2709
    • DTXCID00210940
    • CHEBI:168799
    • AC7684
    • LMFA07010940
    • AKOS024256610
    • CS-W013465
    • AS-31104
    • FM169189
    • LS-13313
    • CS-0166790
    • NS00012904
    • EN300-6474039
    • Q27293437

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1569.52
    methanol 1811.61
    isopropanol 1075.67
    water 1.04
    ethyl acetate 845.46
    n-propanol 1031.24
    acetone 1278.02
    n-butanol 920.46
    acetonitrile 902.58
    DMF 1968.62
    toluene 304.39
    isobutanol 747.77
    1,4-dioxane 1347.03
    methyl acetate 765.39
    THF 1541.1
    2-butanone 833.94
    n-pentanol 620.2
    sec-butanol 904.89
    n-hexane 83.12
    ethylene glycol 294.29
    NMP 1467.08
    cyclohexane 164.08
    DMSO 1514.42
    n-butyl acetate 630.8
    n-octanol 246.66
    chloroform 1895.11
    n-propyl acetate 433.18
    acetic acid 1575.27
    dichloromethane 1781.36
    cyclohexanone 1222.54
    propylene glycol 382.9
    isopropyl acetate 438.19
    DMAc 964.43
    2-ethoxyethanol 657.94
    isopentanol 711.5
    n-heptane 44.8
    ethyl formate 574.02
    1,2-dichloroethane 1114.41
    n-hexanol 616.83
    2-methoxyethanol 1269.7
    isobutyl acetate 255.9
    tetrachloromethane 288.37
    n-pentyl acetate 315.5
    transcutol 1694.67
    n-heptanol 230.26
    ethylbenzene 169.47
    MIBK 361.0
    2-propoxyethanol 789.89
    tert-butanol 1335.86
    MTBE 743.57
    2-butoxyethanol 400.01
    propionic acid 906.89
    o-xylene 209.33
    formic acid 425.88
    diethyl ether 735.13
    m-xylene 214.47
    p-xylene 229.22
    chlorobenzene 529.51
    dimethyl carbonate 212.17
    n-octane 20.34
    formamide 557.4
    cyclopentanone 1297.37
    2-pentanone 702.3
    anisole 387.5
    cyclopentyl methyl ether 656.78
    gamma-butyrolactone 1527.5
    1-methoxy-2-propanol 858.01
    pyridine 1117.79
    3-pentanone 437.35
    furfural 1136.21
    n-dodecane 19.67
    diethylene glycol 612.88
    diisopropyl ether 166.45
    tert-amyl alcohol 980.51
    acetylacetone 648.09
    n-hexadecane 22.56
    acetophenone 355.6
    methyl propionate 561.32
    isopentyl acetate 514.51
    trichloroethylene 2077.17
    n-nonanol 204.01
    cyclohexanol 842.07
    benzyl alcohol 378.44
    2-ethylhexanol 318.43
    isooctanol 185.99
    dipropyl ether 258.42
    1,2-dichlorobenzene 441.95
    ethyl lactate 200.71
    propylene carbonate 755.37
    n-methylformamide 902.96
    2-pentanol 611.47
    n-pentane 89.15
    1-propoxy-2-propanol 542.67
    1-methoxy-2-propyl acetate 442.29
    2-(2-methoxypropoxy) propanol 386.44
    mesitylene 144.04
    ε-caprolactone 982.0
    p-cymene 122.53
    epichlorohydrin 1509.37
    1,1,1-trichloroethane 1047.67
    2-aminoethanol 588.0
    morpholine-4-carbaldehyde 1074.82
    sulfolane 1557.01
    2,2,4-trimethylpentane 50.46
    2-methyltetrahydrofuran 1298.63
    n-hexyl acetate 469.07
    isooctane 39.46
    2-(2-butoxyethoxy)ethanol 530.65
    sec-butyl acetate 287.0
    tert-butyl acetate 439.08
    decalin 67.63
    glycerin 458.41
    diglyme 869.62
    acrylic acid 789.4
    isopropyl myristate 153.97
    n-butyric acid 1177.96
    acetyl acetate 452.04
    di(2-ethylhexyl) phthalate 170.75
    ethyl propionate 359.93
    nitromethane 1667.6
    1,2-diethoxyethane 495.28
    benzonitrile 533.45
    trioctyl phosphate 123.22
    1-bromopropane 710.13
    gamma-valerolactone 1433.88
    n-decanol 144.98
    triethyl phosphate 156.97
    4-methyl-2-pentanol 287.69
    propionitrile 737.42
    vinylene carbonate 703.47
    1,1,2-trichlorotrifluoroethane 1027.52
    DMS 316.8
    cumene 121.92
    2-octanol 174.68
    2-hexanone 448.37
    octyl acetate 209.47
    limonene 204.19
    1,2-dimethoxyethane 954.64
    ethyl orthosilicate 150.56
    tributyl phosphate 155.63
    diacetone alcohol 539.94
    N,N-dimethylaniline 250.32
    acrylonitrile 926.74
    aniline 506.34
    1,3-propanediol 770.61
    bromobenzene 544.38
    dibromomethane 1193.49
    1,1,2,2-tetrachloroethane 1588.69
    2-methyl-cyclohexyl acetate 270.89
    tetrabutyl urea 195.25
    diisobutyl methanol 177.1
    2-phenylethanol 376.97
    styrene 245.32
    dioctyl adipate 235.44
    dimethyl sulfate 346.9
    ethyl butyrate 348.4
    methyl lactate 307.49
    butyl lactate 255.59
    diethyl carbonate 245.97
    propanediol butyl ether 425.75
    triethyl orthoformate 226.47
    p-tert-butyltoluene 119.36
    methyl 4-tert-butylbenzoate 298.39
    morpholine 1791.97
    tert-butylamine 801.5
    n-dodecanol 107.14
    dimethoxymethane 668.59
    ethylene carbonate 550.44
    cyrene 342.52
    2-ethoxyethyl acetate 414.87
    2-ethylhexyl acetate 373.81
    1,2,4-trichlorobenzene 515.82
    4-methylpyridine 997.04
    dibutyl ether 257.71
    2,6-dimethyl-4-heptanol 177.1
    DEF 859.7
    dimethyl isosorbide 565.36
    tetrachloroethylene 1026.26
    eugenol 336.97
    triacetin 379.36
    span 80 379.88
    1,4-butanediol 303.71
    1,1-dichloroethane 1230.23
    2-methyl-1-pentanol 512.55
    methyl formate 613.45
    2-methyl-1-butanol 703.04
    n-decane 31.5
    butyronitrile 853.49
    3,7-dimethyl-1-octanol 239.8
    1-chlorooctane 149.76
    1-chlorotetradecane 58.14
    n-nonane 30.6
    undecane 24.07
    tert-butylcyclohexane 62.97
    cyclooctane 37.16
    cyclopentanol 904.54
    tetrahydropyran 1371.47
    tert-amyl methyl ether 474.79
    2,5,8-trioxanonane 591.55
    1-hexene 326.28
    2-isopropoxyethanol 433.89
    2,2,2-trifluoroethanol 348.19
    methyl butyrate 547.04

    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
Soursop, fruit Annona muricata L., fam. Annonaceae 8.8%
Soursop, wild fruit Annona montana Macf., fam. Annonaceae 0.01%