2-Hexenoic acid, 5-methyl-, methyl ester

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  • Identifiers

    CAS number
    68797-67-1

    Molecular formula
    C8H14O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 96.96%
    Green 75.28%
    Sweet 62.26%
    Apple 60.84%
    Pineapple 53.4%
    Banana 49.78%
    Fresh 47.74%
    Tropical 47.64%
    Pear 45.02%
    Berry 37.01%

     

    Flavor
    Fruity 75.08%
    Tropical 37.96%
    Green 37.7%
    Sweet 34.57%
    Floral 32.11%
    Apple 31.86%
    Berry 30.36%
    Pineapple 28.39%
    Fatty 23.28%
    Pear 22.4%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    7.7 (neutral)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    175°C

    Flash point

    • 54.86 ˚C est.

  • Synonyms

    • 68797-67-1
    • 2-Hexenoic acid, 5-methyl-, methyl ester
    • EINECS 272-308-5
    • DTXSID5071751
    • RefChem:87290
    • DTXCID5046229
    • Methyl 5-methylhex-2-enoate
    • 5-Methyl-2-hex-2-enoic Acid Methyl Ester
    • (E)-methyl 5-methylhex-2-enoate
    • SCHEMBL14552889
    • 68797-67-1

  • Applications

    2-Hexenoic acid, 5-methyl-, methyl ester (CAS 68797-67-1) is primarily used as an aroma compound, often employed as a fragrance ingredient in perfumery and flavor applications. It may serve as an intermediate in the synthesis of fragrance and flavor ingredients for cosmetics, personal care and household products. The ester can be used as a reactive building block in industrial manufacturing for organic synthesis. It may also be evaluated for use in polymer or specialty plastic formulations as a monomer or functional intermediate under appropriate processing and regulatory compliance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1261.46
    methanol 1247.72
    isopropanol 890.31
    water 1.91
    ethyl acetate 978.16
    n-propanol 827.89
    acetone 1359.21
    n-butanol 783.58
    acetonitrile 713.82
    DMF 1397.72
    toluene 243.21
    isobutanol 623.32
    1,4-dioxane 1260.91
    methyl acetate 824.15
    THF 2071.86
    2-butanone 881.84
    n-pentanol 490.35
    sec-butanol 733.5
    n-hexane 75.24
    ethylene glycol 267.3
    NMP 1436.55
    cyclohexane 114.39
    DMSO 1007.71
    n-butyl acetate 597.93
    n-octanol 206.01
    chloroform 1756.75
    n-propyl acetate 451.3
    acetic acid 1633.58
    dichloromethane 1379.28
    cyclohexanone 1200.85
    propylene glycol 406.98
    isopropyl acetate 566.2
    DMAc 969.55
    2-ethoxyethanol 625.77
    isopentanol 690.85
    n-heptane 32.98
    ethyl formate 535.32
    1,2-dichloroethane 957.19
    n-hexanol 547.46
    2-methoxyethanol 1304.06
    isobutyl acetate 284.04
    tetrachloromethane 281.07
    n-pentyl acetate 297.75
    transcutol 1868.15
    n-heptanol 208.1
    ethylbenzene 140.77
    MIBK 440.38
    2-propoxyethanol 827.07
    tert-butanol 1232.11
    MTBE 833.62
    2-butoxyethanol 422.45
    propionic acid 877.89
    o-xylene 176.16
    formic acid 466.05
    diethyl ether 728.34
    m-xylene 211.33
    p-xylene 188.68
    chlorobenzene 446.16
    dimethyl carbonate 255.54
    n-octane 13.72
    formamide 569.78
    cyclopentanone 1450.25
    2-pentanone 798.03
    anisole 373.09
    cyclopentyl methyl ether 810.29
    gamma-butyrolactone 1591.09
    1-methoxy-2-propanol 902.92
    pyridine 820.21
    3-pentanone 494.57
    furfural 1134.31
    n-dodecane 12.64
    diethylene glycol 657.65
    diisopropyl ether 209.55
    tert-amyl alcohol 960.95
    acetylacetone 808.46
    n-hexadecane 14.39
    acetophenone 345.2
    methyl propionate 652.67
    isopentyl acetate 541.04
    trichloroethylene 2050.69
    n-nonanol 176.92
    cyclohexanol 738.57
    benzyl alcohol 321.29
    2-ethylhexanol 287.56
    isooctanol 171.64
    dipropyl ether 257.22
    1,2-dichlorobenzene 412.34
    ethyl lactate 215.33
    propylene carbonate 874.52
    n-methylformamide 711.24
    2-pentanol 560.13
    n-pentane 70.2
    1-propoxy-2-propanol 562.67
    1-methoxy-2-propyl acetate 563.41
    2-(2-methoxypropoxy) propanol 412.2
    mesitylene 136.46
    ε-caprolactone 1032.21
    p-cymene 108.75
    epichlorohydrin 1626.72
    1,1,1-trichloroethane 1089.85
    2-aminoethanol 531.61
    morpholine-4-carbaldehyde 1157.83
    sulfolane 1476.38
    2,2,4-trimethylpentane 50.44
    2-methyltetrahydrofuran 1449.13
    n-hexyl acetate 465.7
    isooctane 38.73
    2-(2-butoxyethoxy)ethanol 579.62
    sec-butyl acetate 335.48
    tert-butyl acetate 629.39
    decalin 57.87
    glycerin 496.42
    diglyme 895.06
    acrylic acid 724.99
    isopropyl myristate 156.77
    n-butyric acid 1223.0
    acetyl acetate 610.46
    di(2-ethylhexyl) phthalate 180.28
    ethyl propionate 406.78
    nitromethane 1739.04
    1,2-diethoxyethane 482.12
    benzonitrile 411.58
    trioctyl phosphate 124.3
    1-bromopropane 530.03
    gamma-valerolactone 1588.25
    n-decanol 124.92
    triethyl phosphate 153.57
    4-methyl-2-pentanol 293.64
    propionitrile 527.09
    vinylene carbonate 691.16
    1,1,2-trichlorotrifluoroethane 1156.43
    DMS 371.91
    cumene 108.31
    2-octanol 142.1
    2-hexanone 459.61
    octyl acetate 205.09
    limonene 190.24
    1,2-dimethoxyethane 888.17
    ethyl orthosilicate 157.18
    tributyl phosphate 165.54
    diacetone alcohol 734.16
    N,N-dimethylaniline 230.01
    acrylonitrile 624.84
    aniline 434.45
    1,3-propanediol 733.25
    bromobenzene 434.33
    dibromomethane 897.95
    1,1,2,2-tetrachloroethane 1601.99
    2-methyl-cyclohexyl acetate 304.09
    tetrabutyl urea 186.22
    diisobutyl methanol 170.01
    2-phenylethanol 360.94
    styrene 182.03
    dioctyl adipate 247.39
    dimethyl sulfate 372.12
    ethyl butyrate 348.04
    methyl lactate 344.65
    butyl lactate 255.71
    diethyl carbonate 242.61
    propanediol butyl ether 439.75
    triethyl orthoformate 237.74
    p-tert-butyltoluene 113.06
    methyl 4-tert-butylbenzoate 320.12
    morpholine 1712.32
    tert-butylamine 695.69
    n-dodecanol 90.49
    dimethoxymethane 697.25
    ethylene carbonate 601.9
    cyrene 390.86
    2-ethoxyethyl acetate 439.08
    2-ethylhexyl acetate 396.89
    1,2,4-trichlorobenzene 512.15
    4-methylpyridine 780.33
    dibutyl ether 229.74
    2,6-dimethyl-4-heptanol 170.01
    DEF 801.3
    dimethyl isosorbide 637.09
    tetrachloroethylene 1010.82
    eugenol 325.04
    triacetin 411.18
    span 80 405.34
    1,4-butanediol 250.69
    1,1-dichloroethane 1098.45
    2-methyl-1-pentanol 457.79
    methyl formate 561.34
    2-methyl-1-butanol 635.39
    n-decane 20.86
    butyronitrile 610.51
    3,7-dimethyl-1-octanol 225.84
    1-chlorooctane 120.1
    1-chlorotetradecane 45.71
    n-nonane 19.62
    undecane 15.6
    tert-butylcyclohexane 58.8
    cyclooctane 31.72
    cyclopentanol 839.78
    tetrahydropyran 1286.34
    tert-amyl methyl ether 554.94
    2,5,8-trioxanonane 569.15
    1-hexene 261.35
    2-isopropoxyethanol 443.1
    2,2,2-trifluoroethanol 466.73
    methyl butyrate 552.11

    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