Methyl 3-methyl-2-hexenoate

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  • Identifiers

    CAS number
    50652-80-7

    Molecular formula
    C8H14O2

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

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Fruity 94.26%
    Green 78.02%
    Sweet 59.24%
    Herbal 58.72%
    Apple 54.59%
    Floral 45.9%
    Fresh 40.87%
    Banana 39.86%
    Spicy 39.29%
    Woody 37.46%

     

    Flavor
    Fruity 71.0%
    Green 56.61%
    Sweet 47.22%
    Tropical 35.04%
    Berry 33.77%
    Apple 32.29%
    Woody 31.87%
    Fruit 31.2%
    Herbal 29.24%
    Floral 28.42%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.66 (weak base)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    173°C

    Flash point

    • 60.17 ˚C est.

  • Synonyms

    • 50652-80-7
    • Methyl 3-methyl-2-hexenoate
    • DTXSID80341584
    • RefChem:815563
    • DTXCID00292665
    • methyl 3-methylhex-2-enoate
    • 2-Hexenoic acid, 3-methyl-, methyl ester
    • 3-Methyl-2-hexenoic acid methyl ester
    • SCHEMBL1291705
    • AKOS017437631
    • DB-262410
    • 50652-80-7

  • Applications

    Methyl 3-methyl-2-hexenoate (CAS 50652-80-7) is used primarily as a fragrance and aroma intermediate. In perfumery, it provides fruity/green notes as an odorant and can serve as a precursor to more complex aroma esters. In the flavor sector, it may be used as an aroma ingredient where permitted. In cosmetics and personal care formulations, it can function as a fragrance ingredient. In household products such as detergents and air fresheners, it is used as a fragrance additive. In industrial manufacturing, it serves as an intermediate in organic synthesis to prepare other aroma-related esters or building blocks. In polymers and plastics, it may be used as a precursor to fragrance-containing polymers or as a specialty plasticizer or processing aid.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3015.44
    methanol 3014.88
    isopropanol 2555.05
    water 2.34
    ethyl acetate 1108.02
    n-propanol 2332.85
    acetone 1808.72
    n-butanol 1927.59
    acetonitrile 1523.87
    DMF 2111.15
    toluene 407.64
    isobutanol 1679.29
    1,4-dioxane 2382.41
    methyl acetate 1048.43
    THF 2637.52
    2-butanone 1161.33
    n-pentanol 1128.09
    sec-butanol 1995.48
    n-hexane 187.2
    ethylene glycol 574.97
    NMP 1617.31
    cyclohexane 318.55
    DMSO 1466.8
    n-butyl acetate 709.01
    n-octanol 433.42
    chloroform 3155.76
    n-propyl acetate 511.14
    acetic acid 2282.09
    dichloromethane 2285.99
    cyclohexanone 1828.38
    propylene glycol 886.61
    isopropyl acetate 581.59
    DMAc 946.66
    2-ethoxyethanol 963.86
    isopentanol 1289.02
    n-heptane 81.38
    ethyl formate 768.3
    1,2-dichloroethane 1379.91
    n-hexanol 1223.43
    2-methoxyethanol 2090.95
    isobutyl acetate 328.17
    tetrachloromethane 442.62
    n-pentyl acetate 367.24
    transcutol 1799.05
    n-heptanol 411.22
    ethylbenzene 229.07
    MIBK 527.02
    2-propoxyethanol 1287.76
    tert-butanol 2513.04
    MTBE 1315.12
    2-butoxyethanol 597.09
    propionic acid 1429.78
    o-xylene 274.06
    formic acid 585.79
    diethyl ether 1262.9
    m-xylene 317.36
    p-xylene 296.84
    chlorobenzene 665.24
    dimethyl carbonate 250.46
    n-octane 35.96
    formamide 631.75
    cyclopentanone 1845.01
    2-pentanone 1015.19
    anisole 465.11
    cyclopentyl methyl ether 1107.82
    gamma-butyrolactone 1999.78
    1-methoxy-2-propanol 1376.81
    pyridine 1338.85
    3-pentanone 623.53
    furfural 1265.52
    n-dodecane 31.45
    diethylene glycol 917.08
    diisopropyl ether 282.3
    tert-amyl alcohol 1827.98
    acetylacetone 810.36
    n-hexadecane 35.76
    acetophenone 383.92
    methyl propionate 731.48
    isopentyl acetate 610.12
    trichloroethylene 2452.43
    n-nonanol 336.64
    cyclohexanol 1642.19
    benzyl alcohol 467.94
    2-ethylhexanol 490.15
    isooctanol 310.77
    dipropyl ether 395.6
    1,2-dichlorobenzene 505.71
    ethyl lactate 261.93
    propylene carbonate 988.31
    n-methylformamide 1163.16
    2-pentanol 1207.74
    n-pentane 189.91
    1-propoxy-2-propanol 835.1
    1-methoxy-2-propyl acetate 534.83
    2-(2-methoxypropoxy) propanol 458.52
    mesitylene 206.36
    ε-caprolactone 1352.07
    p-cymene 155.42
    epichlorohydrin 1990.21
    1,1,1-trichloroethane 1550.28
    2-aminoethanol 1201.64
    morpholine-4-carbaldehyde 1379.65
    sulfolane 1848.53
    2,2,4-trimethylpentane 90.63
    2-methyltetrahydrofuran 2111.66
    n-hexyl acetate 627.75
    isooctane 72.16
    2-(2-butoxyethoxy)ethanol 666.6
    sec-butyl acetate 336.42
    tert-butyl acetate 615.62
    decalin 102.09
    glycerin 816.4
    diglyme 1008.08
    acrylic acid 1069.9
    isopropyl myristate 203.0
    n-butyric acid 1853.13
    acetyl acetate 551.3
    di(2-ethylhexyl) phthalate 206.63
    ethyl propionate 415.71
    nitromethane 1965.97
    1,2-diethoxyethane 586.25
    benzonitrile 622.35
    trioctyl phosphate 166.43
    1-bromopropane 1076.69
    gamma-valerolactone 1904.06
    n-decanol 237.71
    triethyl phosphate 171.72
    4-methyl-2-pentanol 487.12
    propionitrile 1323.79
    vinylene carbonate 831.7
    1,1,2-trichlorotrifluoroethane 1258.6
    DMS 360.04
    cumene 163.01
    2-octanol 313.32
    2-hexanone 599.37
    octyl acetate 281.6
    limonene 283.75
    1,2-dimethoxyethane 1384.0
    ethyl orthosilicate 173.86
    tributyl phosphate 186.64
    diacetone alcohol 777.62
    N,N-dimethylaniline 288.52
    acrylonitrile 1279.96
    aniline 675.28
    1,3-propanediol 1472.53
    bromobenzene 638.89
    dibromomethane 1657.77
    1,1,2,2-tetrachloroethane 2072.01
    2-methyl-cyclohexyl acetate 323.03
    tetrabutyl urea 230.73
    diisobutyl methanol 254.82
    2-phenylethanol 494.49
    styrene 291.33
    dioctyl adipate 275.67
    dimethyl sulfate 397.22
    ethyl butyrate 375.68
    methyl lactate 405.01
    butyl lactate 312.92
    diethyl carbonate 249.25
    propanediol butyl ether 625.77
    triethyl orthoformate 256.75
    p-tert-butyltoluene 162.93
    methyl 4-tert-butylbenzoate 371.46
    morpholine 3045.63
    tert-butylamine 1469.71
    n-dodecanol 175.44
    dimethoxymethane 921.11
    ethylene carbonate 740.83
    cyrene 421.24
    2-ethoxyethyl acetate 442.41
    2-ethylhexyl acetate 423.37
    1,2,4-trichlorobenzene 605.69
    4-methylpyridine 1190.31
    dibutyl ether 357.41
    2,6-dimethyl-4-heptanol 254.82
    DEF 963.71
    dimethyl isosorbide 693.29
    tetrachloroethylene 1286.84
    eugenol 392.58
    triacetin 406.65
    span 80 500.69
    1,4-butanediol 535.97
    1,1-dichloroethane 1895.57
    2-methyl-1-pentanol 834.12
    methyl formate 794.7
    2-methyl-1-butanol 1317.96
    n-decane 52.97
    butyronitrile 1471.53
    3,7-dimethyl-1-octanol 366.51
    1-chlorooctane 238.22
    1-chlorotetradecane 88.59
    n-nonane 55.42
    undecane 39.35
    tert-butylcyclohexane 101.61
    cyclooctane 74.08
    cyclopentanol 1752.95
    tetrahydropyran 2463.69
    tert-amyl methyl ether 811.43
    2,5,8-trioxanonane 653.17
    1-hexene 588.7
    2-isopropoxyethanol 652.97
    2,2,2-trifluoroethanol 506.53
    methyl butyrate 632.27

    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