Methyl 5-Hexenoate

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  • Identifiers

    CAS number
    2396-80-7

    Molecular formula
    C7H12O2

    SMILES
    COC(=O)CCCC=C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 92.09%
    Green 74.11%
    Pineapple 56.09%
    Sweet 46.18%
    Tropical 43.85%
    Ethereal 39.21%
    Apple 38.93%
    Banana 34.15%
    Fresh 33.86%
    Cheesy 33.46%

     

    Flavor
    Fruity 76.59%
    Pineapple 36.2%
    Floral 33.16%
    Tropical 31.94%
    Fresh 28.08%
    Green 26.75%
    Apple 26.2%
    Pear 23.51%
    Cheese 22.25%
    Fatty 21.7%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    7.71 (neutral)

    Molecular weight
    128.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    152°C

    Flash point

    • 46.19 ˚C est.

  • Synonyms

    • Methyl 5-hexenoate
    • RefChem:817094
    • 607-297-1
    • 2396-80-7
    • methyl hex-5-enoate
    • 5-Hexenoic Acid Methyl Ester
    • 5-Hexenoic acid, methyl ester
    • MFCD00671538
    • Methyl5-hexenoate
    • Methyl-5-hexenoate
    • Hex-5-enoic acid methyl ester
    • SCHEMBL514869
    • SCHEMBL5808069
    • SCHEMBL6970638
    • 5-HEXENOICACIDMETHYLESTER
    • Methyl ester of 5-hexenoic acid
    • DTXSID30946806
    • AKOS025294972
    • Methyl 5-hexenoate, >=95.0% (GC)
    • SY052966
    • CS-0015919
    • H0872
    • H11902
    • F600958
    • InChI=1/C7H12O2/c1-3-4-5-6-7(8)9-2/h3H,1,4-6H2,2H
    • 2396-80-7

  • Applications

    Methyl 5-Hexenoate is primarily used as a fragrance ingredient and as an intermediate in fragrance chemistry. In perfumery and personal care products, it can contribute green or fruity notes and may serve as a building block for more complex aroma compounds, within formulation limits and regulatory constraints. In industrial manufacturing, it can function as an intermediate to access other organic compounds. In the polymers/plastics sector, the carbon–carbon double bond enables use as a reactive monomer or comonomer to introduce ester functionality and tune material properties. In coatings and inks, it may be considered as a fragrance additive or reactive intermediate to impart odor or enable formulation-specific functionality, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1189.55
    methanol 1682.56
    isopropanol 889.95
    water 4.29
    ethyl acetate 596.48
    n-propanol 839.1
    acetone 824.36
    n-butanol 760.39
    acetonitrile 750.19
    DMF 1125.84
    toluene 227.85
    isobutanol 588.32
    1,4-dioxane 1241.61
    methyl acetate 586.52
    THF 1261.28
    2-butanone 636.49
    n-pentanol 549.42
    sec-butanol 740.45
    n-hexane 84.0
    ethylene glycol 230.15
    NMP 1011.99
    cyclohexane 132.84
    DMSO 982.75
    n-butyl acetate 369.19
    n-octanol 198.56
    chloroform 1312.37
    n-propyl acetate 357.4
    acetic acid 1385.81
    dichloromethane 1080.55
    cyclohexanone 879.77
    propylene glycol 273.48
    isopropyl acetate 332.51
    DMAc 845.78
    2-ethoxyethanol 659.15
    isopentanol 585.93
    n-heptane 36.72
    ethyl formate 405.81
    1,2-dichloroethane 620.19
    n-hexanol 441.13
    2-methoxyethanol 1069.93
    isobutyl acetate 220.25
    tetrachloromethane 196.19
    n-pentyl acetate 230.3
    transcutol 1627.2
    n-heptanol 169.01
    ethylbenzene 135.71
    MIBK 268.49
    2-propoxyethanol 580.3
    tert-butanol 1015.04
    MTBE 623.98
    2-butoxyethanol 300.51
    propionic acid 734.04
    o-xylene 174.59
    formic acid 458.55
    diethyl ether 645.73
    m-xylene 164.28
    p-xylene 194.49
    chlorobenzene 344.5
    dimethyl carbonate 136.48
    n-octane 16.9
    formamide 511.26
    cyclopentanone 909.33
    2-pentanone 491.26
    anisole 311.43
    cyclopentyl methyl ether 543.71
    gamma-butyrolactone 1045.14
    1-methoxy-2-propanol 657.22
    pyridine 787.27
    3-pentanone 352.36
    furfural 805.05
    n-dodecane 16.04
    diethylene glycol 464.89
    diisopropyl ether 141.98
    tert-amyl alcohol 813.47
    acetylacetone 450.81
    n-hexadecane 18.08
    acetophenone 287.46
    methyl propionate 379.07
    isopentyl acetate 316.0
    trichloroethylene 1159.45
    n-nonanol 164.48
    cyclohexanol 639.78
    benzyl alcohol 298.76
    2-ethylhexanol 237.66
    isooctanol 141.43
    dipropyl ether 209.88
    1,2-dichlorobenzene 295.49
    ethyl lactate 155.93
    propylene carbonate 498.84
    n-methylformamide 584.15
    2-pentanol 483.68
    n-pentane 80.21
    1-propoxy-2-propanol 370.65
    1-methoxy-2-propyl acetate 293.97
    2-(2-methoxypropoxy) propanol 322.98
    mesitylene 107.68
    ε-caprolactone 758.49
    p-cymene 86.56
    epichlorohydrin 947.88
    1,1,1-trichloroethane 621.51
    2-aminoethanol 483.26
    morpholine-4-carbaldehyde 912.22
    sulfolane 945.56
    2,2,4-trimethylpentane 47.54
    2-methyltetrahydrofuran 1035.28
    n-hexyl acetate 346.79
    isooctane 30.75
    2-(2-butoxyethoxy)ethanol 448.8
    sec-butyl acetate 246.4
    tert-butyl acetate 338.55
    decalin 58.11
    glycerin 334.72
    diglyme 704.72
    acrylic acid 607.72
    isopropyl myristate 118.04
    n-butyric acid 868.05
    acetyl acetate 340.58
    di(2-ethylhexyl) phthalate 133.05
    ethyl propionate 293.5
    nitromethane 1334.61
    1,2-diethoxyethane 452.63
    benzonitrile 388.85
    trioctyl phosphate 90.9
    1-bromopropane 448.09
    gamma-valerolactone 1068.91
    n-decanol 115.27
    triethyl phosphate 122.05
    4-methyl-2-pentanol 228.71
    propionitrile 571.69
    vinylene carbonate 454.29
    1,1,2-trichlorotrifluoroethane 698.21
    DMS 248.33
    cumene 101.77
    2-octanol 126.63
    2-hexanone 382.85
    octyl acetate 155.92
    limonene 148.7
    1,2-dimethoxyethane 853.13
    ethyl orthosilicate 124.08
    tributyl phosphate 123.31
    diacetone alcohol 386.85
    N,N-dimethylaniline 210.18
    acrylonitrile 653.01
    aniline 365.47
    1,3-propanediol 604.59
    bromobenzene 332.48
    dibromomethane 722.1
    1,1,2,2-tetrachloroethane 926.55
    2-methyl-cyclohexyl acetate 221.28
    tetrabutyl urea 147.31
    diisobutyl methanol 128.57
    2-phenylethanol 265.38
    styrene 184.2
    dioctyl adipate 184.4
    dimethyl sulfate 232.15
    ethyl butyrate 251.87
    methyl lactate 216.12
    butyl lactate 188.69
    diethyl carbonate 173.01
    propanediol butyl ether 321.37
    triethyl orthoformate 174.45
    p-tert-butyltoluene 83.39
    methyl 4-tert-butylbenzoate 235.84
    morpholine 1413.61
    tert-butylamine 660.0
    n-dodecanol 85.37
    dimethoxymethane 463.11
    ethylene carbonate 379.96
    cyrene 291.08
    2-ethoxyethyl acetate 314.33
    2-ethylhexyl acetate 245.17
    1,2,4-trichlorobenzene 364.97
    4-methylpyridine 683.26
    dibutyl ether 224.42
    2,6-dimethyl-4-heptanol 128.57
    DEF 636.38
    dimethyl isosorbide 444.54
    tetrachloroethylene 676.71
    eugenol 247.47
    triacetin 318.24
    span 80 299.24
    1,4-butanediol 250.21
    1,1-dichloroethane 712.92
    2-methyl-1-pentanol 471.0
    methyl formate 393.8
    2-methyl-1-butanol 572.67
    n-decane 26.57
    butyronitrile 614.18
    3,7-dimethyl-1-octanol 194.51
    1-chlorooctane 112.87
    1-chlorotetradecane 43.01
    n-nonane 25.77
    undecane 19.81
    tert-butylcyclohexane 54.41
    cyclooctane 32.01
    cyclopentanol 684.83
    tetrahydropyran 1130.82
    tert-amyl methyl ether 433.7
    2,5,8-trioxanonane 493.26
    1-hexene 289.69
    2-isopropoxyethanol 429.98
    2,2,2-trifluoroethanol 345.15
    methyl butyrate 426.76

    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