Hexanoic acid, methyl-, 2-propen-1-yl ester

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  • Identifiers

    CAS number
    68132-80-9

    Molecular formula
    C12H22O2

    SMILES
    CCC(C)(C)CCCC(=O)OCC=C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 93.56%
    Sweet 56.92%
    Pineapple 52.35%
    Apple 50.3%
    Winey 43.67%
    Fatty 37.23%
    Waxy 35.87%
    Herbal 35.29%
    Apricot 33.75%
    Oily 32.88%

     

    Flavor
    Fruity 70.53%
    Green 63.65%
    Sweet 46.6%
    Apple 40.63%
    Tropical 40.25%
    Herbal 37.02%
    Pineapple 36.81%
    Fruit 35.39%
    Berry 33.85%
    Waxy 31.89%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    8.21 (weak base)

    Molecular weight
    198.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    235°C

    Flash point

    • 92.4 ˚C est.

  • Synonyms

    • Allyl trimethylhexanoate
    • Allyl isononylate
    • 68132-80-9
    • prop-2-enyl 5,5-dimethylheptanoate
    • 67R2JSC9BD
    • Allyl trimethylhexoate
    • Hexanoic acid, trimethyl-, 2-propenyl ester
    • DTXSID501015053
    • EINECS 268-648-9
    • Hexanoic acid, methyl-, 2-propen-1-yl ester
    • UNII-67R2JSC9BD
    • SCHEMBL3505416
    • DTXCID30815664
    • DMPNGAXZQQAONL-UHFFFAOYSA-N
    • NS00011954

  • Applications

    Hexanoic acid, methyl-, 2-propen-1-yl ester is an aliphatic ester commonly used as a fragrance and flavor ingredient, providing fruity notes in perfumery and flavor formulations. It may be used in cosmetics and personal care products, and can serve as a solvent or processing aid in coatings, inks, and other industrial formulations. It also functions as an intermediate in organic synthesis and can act as a plasticizer or processing aid in polymers and related materials. Its inclusion in formulations is typically governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2092.92
    methanol 1704.7
    isopropanol 1481.33
    water 0.34
    ethyl acetate 3466.16
    n-propanol 1477.98
    acetone 2407.03
    n-butanol 1424.99
    acetonitrile 1249.07
    DMF 2652.85
    toluene 846.9
    isobutanol 1108.47
    1,4-dioxane 2075.3
    methyl acetate 1982.31
    THF 4005.4
    2-butanone 2378.31
    n-pentanol 979.25
    sec-butanol 1456.44
    n-hexane 253.6
    ethylene glycol 171.18
    NMP 2323.34
    cyclohexane 276.37
    DMSO 1909.17
    n-butyl acetate 2176.17
    n-octanol 522.59
    chloroform 3268.76
    n-propyl acetate 1603.67
    acetic acid 1265.04
    dichloromethane 2919.89
    cyclohexanone 2791.5
    propylene glycol 415.79
    isopropyl acetate 2407.88
    DMAc 2471.29
    2-ethoxyethanol 1410.27
    isopentanol 1427.2
    n-heptane 99.8
    ethyl formate 1006.7
    1,2-dichloroethane 2260.74
    n-hexanol 1269.87
    2-methoxyethanol 2090.17
    isobutyl acetate 1078.76
    tetrachloromethane 463.98
    n-pentyl acetate 974.98
    transcutol 6803.78
    n-heptanol 468.92
    ethylbenzene 536.8
    MIBK 1491.26
    2-propoxyethanol 2073.03
    tert-butanol 2174.85
    MTBE 2913.62
    2-butoxyethanol 894.95
    propionic acid 1125.49
    o-xylene 588.55
    formic acid 350.36
    diethyl ether 2410.24
    m-xylene 739.36
    p-xylene 659.2
    chlorobenzene 1180.02
    dimethyl carbonate 698.25
    n-octane 44.56
    formamide 623.17
    cyclopentanone 2676.66
    2-pentanone 2470.59
    anisole 1194.46
    cyclopentyl methyl ether 2378.5
    gamma-butyrolactone 2948.63
    1-methoxy-2-propanol 2061.51
    pyridine 1648.54
    3-pentanone 1707.65
    furfural 1903.52
    n-dodecane 34.48
    diethylene glycol 1029.71
    diisopropyl ether 895.44
    tert-amyl alcohol 2061.39
    acetylacetone 2526.11
    n-hexadecane 41.05
    acetophenone 1055.55
    methyl propionate 2158.19
    isopentyl acetate 2009.98
    trichloroethylene 4116.52
    n-nonanol 458.23
    cyclohexanol 1345.69
    benzyl alcohol 727.71
    2-ethylhexanol 779.03
    isooctanol 415.0
    dipropyl ether 911.56
    1,2-dichlorobenzene 1156.09
    ethyl lactate 569.94
    propylene carbonate 1745.01
    n-methylformamide 1103.16
    2-pentanol 1292.15
    n-pentane 176.11
    1-propoxy-2-propanol 1563.32
    1-methoxy-2-propyl acetate 2299.0
    2-(2-methoxypropoxy) propanol 1168.18
    mesitylene 478.44
    ε-caprolactone 2581.09
    p-cymene 336.19
    epichlorohydrin 3402.46
    1,1,1-trichloroethane 2334.31
    2-aminoethanol 572.32
    morpholine-4-carbaldehyde 2300.67
    sulfolane 2758.85
    2,2,4-trimethylpentane 149.58
    2-methyltetrahydrofuran 3378.16
    n-hexyl acetate 1526.18
    isooctane 126.29
    2-(2-butoxyethoxy)ethanol 1658.7
    sec-butyl acetate 1426.61
    tert-butyl acetate 2426.08
    decalin 190.52
    glycerin 456.4
    diglyme 2570.8
    acrylic acid 716.36
    isopropyl myristate 504.67
    n-butyric acid 2122.91
    acetyl acetate 1714.26
    di(2-ethylhexyl) phthalate 402.23
    ethyl propionate 1514.5
    nitromethane 2301.5
    1,2-diethoxyethane 2149.54
    benzonitrile 899.46
    trioctyl phosphate 291.06
    1-bromopropane 1489.65
    gamma-valerolactone 3191.33
    n-decanol 324.62
    triethyl phosphate 460.64
    4-methyl-2-pentanol 788.07
    propionitrile 1100.22
    vinylene carbonate 1305.26
    1,1,2-trichlorotrifluoroethane 1797.51
    DMS 1142.17
    cumene 383.28
    2-octanol 358.16
    2-hexanone 1379.08
    octyl acetate 614.77
    limonene 584.49
    1,2-dimethoxyethane 2144.01
    ethyl orthosilicate 482.28
    tributyl phosphate 461.93
    diacetone alcohol 1944.7
    N,N-dimethylaniline 724.89
    acrylonitrile 1093.53
    aniline 948.22
    1,3-propanediol 880.14
    bromobenzene 1327.74
    dibromomethane 1968.03
    1,1,2,2-tetrachloroethane 3423.76
    2-methyl-cyclohexyl acetate 980.32
    tetrabutyl urea 507.0
    diisobutyl methanol 449.72
    2-phenylethanol 865.12
    styrene 629.95
    dioctyl adipate 723.7
    dimethyl sulfate 1011.47
    ethyl butyrate 1284.16
    methyl lactate 720.0
    butyl lactate 771.15
    diethyl carbonate 759.98
    propanediol butyl ether 888.21
    triethyl orthoformate 777.89
    p-tert-butyltoluene 348.25
    methyl 4-tert-butylbenzoate 849.0
    morpholine 3064.24
    tert-butylamine 1420.52
    n-dodecanol 232.74
    dimethoxymethane 1883.15
    ethylene carbonate 1180.34
    cyrene 780.04
    2-ethoxyethyl acetate 1460.86
    2-ethylhexyl acetate 1521.15
    1,2,4-trichlorobenzene 1336.12
    4-methylpyridine 2033.41
    dibutyl ether 950.25
    2,6-dimethyl-4-heptanol 449.72
    DEF 2572.87
    dimethyl isosorbide 1802.96
    tetrachloroethylene 1910.11
    eugenol 717.12
    triacetin 1197.29
    span 80 943.64
    1,4-butanediol 347.61
    1,1-dichloroethane 2549.1
    2-methyl-1-pentanol 1081.19
    methyl formate 755.6
    2-methyl-1-butanol 1301.57
    n-decane 67.2
    butyronitrile 1331.2
    3,7-dimethyl-1-octanol 669.76
    1-chlorooctane 387.25
    1-chlorotetradecane 133.36
    n-nonane 66.8
    undecane 46.95
    tert-butylcyclohexane 195.61
    cyclooctane 102.24
    cyclopentanol 1184.51
    tetrahydropyran 2936.55
    tert-amyl methyl ether 2014.75
    2,5,8-trioxanonane 1642.6
    1-hexene 913.77
    2-isopropoxyethanol 1152.44
    2,2,2-trifluoroethanol 373.76
    methyl butyrate 1829.58

    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