3-Hexenoic acid, methyl ester

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  • Identifiers

    CAS number
    13894-61-6

    Molecular formula
    C7H12O2

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

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • Carbowax: 1234.0

  • Odor profile

    Fruity 96.04%
    Green 93.61%
    Sweet 72.15%
    Apple 71.41%
    Tropical 67.86%
    Fresh 64.58%
    Pineapple 58.91%
    Pear 57.03%
    Banana 54.44%
    Melon 52.49%

    Scent© AI

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    8.16 (weak base)

    Molecular weight
    128.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    159°C

    Flash point est.
    49.51 ˚C

  • Synonyms

    • Methyl hex-3-enoate
    • Methyl (E)-hex-3-enoate
    • 13894-61-6
    • 2396-78-3
    • 3-Hexenoic acid, methyl ester
    • Methyl trans-3-hexenoate
    • METHYL 3-HEXENOATE
    • 3-Hexenoic acid, methyl ester, (E)-
    • 3-Hexenoic acid, methyl ester, (3E)-
    • Methyl (E)-3-hexenoate
    • Methyl 3-hexenoate, (3E)-
    • 7IP0T834PB
    • Methyl hydrosorbate
    • Honeyflor
    • Methyl (3E)-3-hexenoate
    • UNII-5B8F9YC2ZN
    • UNII-7IP0T834PB
    • FEMA No. 3364
    • EINECS 219-256-1
    • EINECS 237-662-7
    • Methyl(E)-hex-3-enoate
    • (3E)-methyl 3-hexenoate
    • (E)-methyl hex-3-enoate
    • 5B8F9YC2ZN
    • SCHEMBL872827
    • SCHEMBL872828
    • DTXSID20884723
    • METHYL (3E)-HEX-3-ENOATE
    • (E)-hex-3-enoic acid methyl ester
    • FEMA NO. 3364, E-
    • MFCD00672771
    • AKOS015951109
    • Methyl trans-3-hexenoate, >=97%, FG
    • DB-255154
    • NS00085190
    • D93382
    • Q27268358

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1191.74
    methanol 1372.47
    isopropanol 846.02
    water 2.42
    ethyl acetate 623.66
    n-propanol 771.56
    acetone 929.38
    n-butanol 685.42
    acetonitrile 754.65
    DMF 1244.58
    toluene 279.22
    isobutanol 548.89
    1,4-dioxane 1360.53
    methyl acetate 562.58
    THF 1284.62
    2-butanone 601.67
    n-pentanol 450.89
    sec-butanol 663.96
    n-hexane 70.01
    ethylene glycol 256.36
    NMP 1090.45
    cyclohexane 153.69
    DMSO 1099.94
    n-butyl acetate 367.03
    n-octanol 181.39
    chloroform 1749.09
    n-propyl acetate 291.46
    acetic acid 1204.65
    dichloromethane 1527.73
    cyclohexanone 881.41
    propylene glycol 304.72
    isopropyl acetate 323.39
    DMAc 862.52
    2-ethoxyethanol 587.7
    isopentanol 524.94
    n-heptane 38.24
    ethyl formate 387.02
    1,2-dichloroethane 798.37
    n-hexanol 402.74
    2-methoxyethanol 1083.28
    isobutyl acetate 172.65
    tetrachloromethane 277.52
    n-pentyl acetate 214.04
    transcutol 1499.89
    n-heptanol 155.6
    ethylbenzene 147.53
    MIBK 240.18
    2-propoxyethanol 573.11
    tert-butanol 1089.28
    MTBE 629.38
    2-butoxyethanol 296.83
    propionic acid 658.71
    o-xylene 189.35
    formic acid 374.58
    diethyl ether 601.38
    m-xylene 184.05
    p-xylene 203.26
    chlorobenzene 395.0
    dimethyl carbonate 152.29
    n-octane 15.97
    formamide 487.88
    cyclopentanone 938.89
    2-pentanone 473.13
    anisole 342.35
    cyclopentyl methyl ether 523.77
    gamma-butyrolactone 1030.77
    1-methoxy-2-propanol 658.77
    pyridine 916.61
    3-pentanone 327.8
    furfural 872.23
    n-dodecane 15.71
    diethylene glycol 475.16
    diisopropyl ether 129.34
    tert-amyl alcohol 775.66
    acetylacetone 482.31
    n-hexadecane 17.67
    acetophenone 292.29
    methyl propionate 399.53
    isopentyl acetate 308.9
    trichloroethylene 1583.82
    n-nonanol 154.57
    cyclohexanol 654.12
    benzyl alcohol 319.87
    2-ethylhexanol 228.75
    isooctanol 130.87
    dipropyl ether 204.08
    1,2-dichlorobenzene 343.4
    ethyl lactate 154.15
    propylene carbonate 490.97
    n-methylformamide 606.25
    2-pentanol 420.19
    n-pentane 76.19
    1-propoxy-2-propanol 364.59
    1-methoxy-2-propyl acetate 308.2
    2-(2-methoxypropoxy) propanol 332.09
    mesitylene 115.16
    ε-caprolactone 727.03
    p-cymene 95.16
    epichlorohydrin 1057.44
    1,1,1-trichloroethane 822.25
    2-aminoethanol 490.26
    morpholine-4-carbaldehyde 942.55
    sulfolane 1038.42
    2,2,4-trimethylpentane 42.81
    2-methyltetrahydrofuran 1052.96
    n-hexyl acetate 329.27
    isooctane 27.64
    2-(2-butoxyethoxy)ethanol 439.96
    sec-butyl acetate 208.21
    tert-butyl acetate 327.76
    decalin 60.01
    glycerin 381.54
    diglyme 747.55
    acrylic acid 571.0
    isopropyl myristate 120.16
    n-butyric acid 834.36
    acetyl acetate 368.46
    di(2-ethylhexyl) phthalate 137.2
    ethyl propionate 270.95
    nitromethane 1282.18
    1,2-diethoxyethane 435.19
    benzonitrile 414.7
    trioctyl phosphate 91.9
    1-bromopropane 517.59
    gamma-valerolactone 1095.68
    n-decanol 111.15
    triethyl phosphate 129.45
    4-methyl-2-pentanol 205.01
    propionitrile 547.23
    vinylene carbonate 466.2
    1,1,2-trichlorotrifluoroethane 801.54
    DMS 261.24
    cumene 100.94
    2-octanol 116.18
    2-hexanone 302.17
    octyl acetate 156.87
    limonene 158.03
    1,2-dimethoxyethane 820.19
    ethyl orthosilicate 129.96
    tributyl phosphate 122.88
    diacetone alcohol 397.29
    N,N-dimethylaniline 220.47
    acrylonitrile 640.86
    aniline 458.06
    1,3-propanediol 608.28
    bromobenzene 431.86
    dibromomethane 975.37
    1,1,2,2-tetrachloroethane 1227.96
    2-methyl-cyclohexyl acetate 215.84
    tetrabutyl urea 150.7
    diisobutyl methanol 126.07
    2-phenylethanol 284.91
    styrene 209.39
    dioctyl adipate 192.92
    dimethyl sulfate 270.11
    ethyl butyrate 253.76
    methyl lactate 229.25
    butyl lactate 178.16
    diethyl carbonate 192.37
    propanediol butyl ether 306.86
    triethyl orthoformate 179.98
    p-tert-butyltoluene 91.41
    methyl 4-tert-butylbenzoate 244.0
    morpholine 1629.12
    tert-butylamine 683.54
    n-dodecanol 82.45
    dimethoxymethane 498.98
    ethylene carbonate 376.52
    cyrene 293.24
    2-ethoxyethyl acetate 319.71
    2-ethylhexyl acetate 245.47
    1,2,4-trichlorobenzene 422.72
    4-methylpyridine 802.63
    dibutyl ether 199.22
    2,6-dimethyl-4-heptanol 126.07
    DEF 610.93
    dimethyl isosorbide 470.63
    tetrachloroethylene 816.02
    eugenol 270.98
    triacetin 320.63
    span 80 309.23
    1,4-butanediol 239.82
    1,1-dichloroethane 915.44
    2-methyl-1-pentanol 382.82
    methyl formate 396.71
    2-methyl-1-butanol 521.64
    n-decane 25.03
    butyronitrile 593.04
    3,7-dimethyl-1-octanol 182.33
    1-chlorooctane 112.12
    1-chlorotetradecane 43.92
    n-nonane 24.36
    undecane 19.01
    tert-butylcyclohexane 51.44
    cyclooctane 34.6
    cyclopentanol 695.54
    tetrahydropyran 1172.72
    tert-amyl methyl ether 402.33
    2,5,8-trioxanonane 531.63
    1-hexene 243.88
    2-isopropoxyethanol 364.22
    2,2,2-trifluoroethanol 297.8
    methyl butyrate 383.12

    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
Genet headspace 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.03%
Jonquil (France) flower headspace 8023-75-4 Narcissus jonquilla L., fam. Amaryllidaceae 0.5%