Octanoic acid, 3-methylbut-2-enyl ester

Overview IFRA Botanical Request a quote

  • Identifiers

    Molecular formula
    C13H24O2

    SMILES
    CCCCCCCC(=O)OCC=C(C)C

  • Odor profile

    Fruity 90.99%
    Green 69.8%
    Winey 59.57%
    Waxy 57.06%
    Floral 53.95%
    Oily 50.58%
    Apple 49.82%
    Herbal 48.28%
    Fatty 48.22%
    Pineapple 41.5%

    Scent© AI

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    8.48 (weak base)

    Molecular weight
    212.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    267°C

    Flash point est.
    108.81 ˚C

  • Synonyms

    • Octanoic acid, 3-methylbut-2-enyl ester
    • prenyl octanoate
    • SCHEMBL3503234
    • DZRPNUUIYQUQRM-UHFFFAOYSA-N

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5412.52
    methanol 4693.78
    isopropanol 4635.27
    water 0.13
    ethyl acetate 5235.2
    n-propanol 3919.49
    acetone 7237.16
    n-butanol 3651.37
    acetonitrile 3914.97
    DMF 3925.47
    toluene 1604.26
    isobutanol 3101.14
    1,4-dioxane 4939.35
    methyl acetate 2987.62
    THF 6744.23
    2-butanone 4766.08
    n-pentanol 2399.63
    sec-butanol 3883.2
    n-hexane 1057.67
    ethylene glycol 245.45
    NMP 3008.33
    cyclohexane 1451.41
    DMSO 4345.52
    n-butyl acetate 3467.87
    n-octanol 923.23
    chloroform 6996.0
    n-propyl acetate 2806.9
    acetic acid 2712.45
    dichloromethane 6797.97
    cyclohexanone 6396.96
    propylene glycol 707.34
    isopropyl acetate 3078.15
    DMAc 2715.16
    2-ethoxyethanol 2128.7
    isopentanol 3124.6
    n-heptane 340.38
    ethyl formate 1945.13
    1,2-dichloroethane 4918.98
    n-hexanol 2296.03
    2-methoxyethanol 3436.38
    isobutyl acetate 1484.87
    tetrachloromethane 1030.53
    n-pentyl acetate 1765.14
    transcutol 7718.56
    n-heptanol 837.71
    ethylbenzene 910.47
    MIBK 2201.86
    2-propoxyethanol 2610.46
    tert-butanol 5100.68
    MTBE 4929.83
    2-butoxyethanol 1371.17
    propionic acid 2067.63
    o-xylene 921.7
    formic acid 417.76
    diethyl ether 5326.48
    m-xylene 1037.81
    p-xylene 1227.39
    chlorobenzene 2098.36
    dimethyl carbonate 568.94
    n-octane 125.95
    formamide 795.93
    cyclopentanone 4763.57
    2-pentanone 4353.97
    anisole 1494.1
    cyclopentyl methyl ether 3680.28
    gamma-butyrolactone 4242.34
    1-methoxy-2-propanol 2870.37
    pyridine 4205.81
    3-pentanone 2647.41
    furfural 2652.37
    n-dodecane 75.27
    diethylene glycol 1208.87
    diisopropyl ether 1403.87
    tert-amyl alcohol 3999.21
    acetylacetone 3378.37
    n-hexadecane 90.24
    acetophenone 1313.83
    methyl propionate 2607.6
    isopentyl acetate 2858.77
    trichloroethylene 7728.77
    n-nonanol 794.33
    cyclohexanol 3769.9
    benzyl alcohol 1137.37
    2-ethylhexanol 1447.06
    isooctanol 735.96
    dipropyl ether 1984.01
    1,2-dichlorobenzene 1744.54
    ethyl lactate 751.53
    propylene carbonate 2313.71
    n-methylformamide 1672.01
    2-pentanol 2960.84
    n-pentane 611.46
    1-propoxy-2-propanol 2212.54
    1-methoxy-2-propyl acetate 2207.57
    2-(2-methoxypropoxy) propanol 1310.07
    mesitylene 652.03
    ε-caprolactone 4303.1
    p-cymene 513.86
    epichlorohydrin 5133.36
    1,1,1-trichloroethane 4874.83
    2-aminoethanol 943.93
    morpholine-4-carbaldehyde 2876.17
    sulfolane 4050.14
    2,2,4-trimethylpentane 262.68
    2-methyltetrahydrofuran 6517.53
    n-hexyl acetate 2380.46
    isooctane 206.33
    2-(2-butoxyethoxy)ethanol 1951.42
    sec-butyl acetate 1906.9
    tert-butyl acetate 2708.21
    decalin 458.7
    glycerin 647.42
    diglyme 3332.37
    acrylic acid 1190.65
    isopropyl myristate 730.6
    n-butyric acid 4260.36
    acetyl acetate 2129.5
    di(2-ethylhexyl) phthalate 570.65
    ethyl propionate 2256.5
    nitromethane 4013.28
    1,2-diethoxyethane 3254.71
    benzonitrile 1774.71
    trioctyl phosphate 412.12
    1-bromopropane 3658.57
    gamma-valerolactone 5162.22
    n-decanol 529.36
    triethyl phosphate 596.71
    4-methyl-2-pentanol 1320.95
    propionitrile 2798.86
    vinylene carbonate 1806.07
    1,1,2-trichlorotrifluoroethane 2702.69
    DMS 1234.06
    cumene 574.07
    2-octanol 717.89
    2-hexanone 2854.57
    octyl acetate 889.0
    limonene 1047.54
    1,2-dimethoxyethane 3947.97
    ethyl orthosilicate 632.11
    tributyl phosphate 615.81
    diacetone alcohol 2311.44
    N,N-dimethylaniline 917.31
    acrylonitrile 2338.64
    aniline 1807.66
    1,3-propanediol 1744.63
    bromobenzene 2338.34
    dibromomethane 4963.6
    1,1,2,2-tetrachloroethane 6648.52
    2-methyl-cyclohexyl acetate 1280.35
    tetrabutyl urea 726.84
    diisobutyl methanol 761.64
    2-phenylethanol 1168.49
    styrene 1219.75
    dioctyl adipate 993.66
    dimethyl sulfate 824.18
    ethyl butyrate 2058.69
    methyl lactate 804.61
    butyl lactate 1129.89
    diethyl carbonate 1061.6
    propanediol butyl ether 1281.59
    triethyl orthoformate 1090.5
    p-tert-butyltoluene 483.75
    methyl 4-tert-butylbenzoate 1027.24
    morpholine 7127.08
    tert-butylamine 3382.21
    n-dodecanol 381.16
    dimethoxymethane 2291.27
    ethylene carbonate 1806.76
    cyrene 884.57
    2-ethoxyethyl acetate 1921.21
    2-ethylhexyl acetate 2067.0
    1,2,4-trichlorobenzene 1984.44
    4-methylpyridine 4115.92
    dibutyl ether 2021.49
    2,6-dimethyl-4-heptanol 761.64
    DEF 3931.71
    dimethyl isosorbide 1949.86
    tetrachloroethylene 3901.56
    eugenol 971.55
    triacetin 1576.21
    span 80 1335.16
    1,4-butanediol 615.04
    1,1-dichloroethane 5635.97
    2-methyl-1-pentanol 2041.67
    methyl formate 1029.25
    2-methyl-1-butanol 2900.62
    n-decane 155.4
    butyronitrile 3888.9
    3,7-dimethyl-1-octanol 1009.19
    1-chlorooctane 807.29
    1-chlorotetradecane 251.01
    n-nonane 169.46
    undecane 102.18
    tert-butylcyclohexane 389.7
    cyclooctane 318.06
    cyclopentanol 3047.06
    tetrahydropyran 8090.74
    tert-amyl methyl ether 2824.28
    2,5,8-trioxanonane 2032.08
    1-hexene 2973.27
    2-isopropoxyethanol 1702.85
    2,2,2-trifluoroethanol 509.38
    methyl butyrate 3255.88

    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
Palmarosa (India) 4 8014-19-5 Cymbopogon martini (Roxb.) Wats, var. martini, fam. Poaceae (Gramineae) 0.05%
Palmarosa (India) 1 8014-19-5 Cymbopogon martini (Roxb.) Wats, var. martini, fam. Poaceae (Gramineae) 0.05%