3-Isopropenyl-6-oxoheptanoic acid

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  • Identifiers

    CAS number
    4436-82-2

    Molecular formula
    C10H16O3

    SMILES
    CC(=C)C(CCC(=O)C)CC(=O)O

  • Odor profile

    Fruity 51.73%
    Woody 37.11%
    Dry 35.17%
    Sweet 31.32%
    Floral 28.99%
    Caramellic 27.15%
    Spicy 26.86%
    Citrus 26.22%
    Herbal 25.19%
    Fresh 24.33%

    Scent© AI

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    7.76 (neutral)

    Molecular weight
    184.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    307°C

    Flash point est.
    146.04 ˚C

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 3-Isopropenyl-6-oxoheptanoic acid
    • 4436-82-2
    • FEMA No. 4461
    • Heptanoic acid, 3-isopropenyl-6-oxo-
    • limononic acid
    • 6-oxo-3-prop-1-en-2-ylheptanoic acid
    • (+/-)-3-Isopropenyl-6-oxoheptanoic acid
    • 6-oxo-3-(prop-1-en-2-yl)heptanoic acid
    • 3-Isopropenyl-6-oxoheptanoic acid, (+/-)-
    • Heptanoic acid, 3-(1-methylethenyl)-6-oxo-
    • 1NC781145Q
    • UNII-1NC781145Q
    • CHEBI:64264
    • SCHEMBL18339364
    • DTXSID00963207
    • AKOS006294503
    • Q27133171

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 508.02
    methanol 784.13
    isopropanol 364.35
    water 18.53
    ethyl acetate 50.63
    n-propanol 325.66
    acetone 199.63
    n-butanol 265.85
    acetonitrile 60.43
    DMF 509.33
    toluene 21.97
    isobutanol 206.68
    1,4-dioxane 214.93
    methyl acetate 73.14
    THF 379.29
    2-butanone 118.89
    n-pentanol 172.17
    sec-butanol 239.03
    n-hexane 5.37
    ethylene glycol 217.9
    NMP 278.86
    cyclohexane 3.3
    DMSO 412.78
    n-butyl acetate 38.64
    n-octanol 47.32
    chloroform 51.75
    n-propyl acetate 30.74
    acetic acid 188.17
    dichloromethane 42.52
    cyclohexanone 146.13
    propylene glycol 314.34
    isopropyl acetate 35.8
    DMAc 378.63
    2-ethoxyethanol 243.06
    isopentanol 189.51
    n-heptane 1.97
    ethyl formate 78.55
    1,2-dichloroethane 35.65
    n-hexanol 133.12
    2-methoxyethanol 506.82
    isobutyl acetate 22.91
    tetrachloromethane 13.48
    n-pentyl acetate 27.78
    transcutol 298.14
    n-heptanol 48.34
    ethylbenzene 19.98
    MIBK 61.43
    2-propoxyethanol 222.51
    tert-butanol 348.78
    MTBE 73.67
    2-butoxyethanol 99.14
    propionic acid 154.9
    o-xylene 24.86
    formic acid 191.36
    diethyl ether 46.23
    m-xylene 23.47
    p-xylene 25.11
    chlorobenzene 21.48
    dimethyl carbonate 28.57
    n-octane 1.09
    formamide 176.25
    cyclopentanone 189.69
    2-pentanone 89.35
    anisole 61.78
    cyclopentyl methyl ether 92.99
    gamma-butyrolactone 168.81
    1-methoxy-2-propanol 324.34
    pyridine 68.54
    3-pentanone 45.59
    furfural 160.02
    n-dodecane 1.07
    diethylene glycol 234.96
    diisopropyl ether 12.47
    tert-amyl alcohol 231.19
    acetylacetone 81.89
    n-hexadecane 1.2
    acetophenone 57.04
    methyl propionate 55.67
    isopentyl acetate 45.2
    trichloroethylene 65.0
    n-nonanol 38.09
    cyclohexanol 142.6
    benzyl alcohol 88.14
    2-ethylhexanol 49.98
    isooctanol 36.08
    dipropyl ether 19.79
    1,2-dichlorobenzene 24.32
    ethyl lactate 42.25
    propylene carbonate 89.32
    n-methylformamide 242.02
    2-pentanol 120.36
    n-pentane 3.4
    1-propoxy-2-propanol 115.0
    1-methoxy-2-propyl acetate 62.43
    2-(2-methoxypropoxy) propanol 99.16
    mesitylene 14.86
    ε-caprolactone 120.35
    p-cymene 13.04
    epichlorohydrin 171.45
    1,1,1-trichloroethane 33.83
    2-aminoethanol 365.17
    morpholine-4-carbaldehyde 277.37
    sulfolane 222.97
    2,2,4-trimethylpentane 3.21
    2-methyltetrahydrofuran 194.31
    n-hexyl acetate 49.57
    isooctane 2.36
    2-(2-butoxyethoxy)ethanol 130.72
    sec-butyl acetate 23.41
    tert-butyl acetate 52.38
    decalin 3.99
    glycerin 315.91
    diglyme 183.17
    acrylic acid 120.71
    isopropyl myristate 16.27
    n-butyric acid 148.09
    acetyl acetate 28.57
    di(2-ethylhexyl) phthalate 31.23
    ethyl propionate 30.53
    nitromethane 172.57
    1,2-diethoxyethane 46.62
    benzonitrile 48.95
    trioctyl phosphate 20.98
    1-bromopropane 21.39
    gamma-valerolactone 262.55
    n-decanol 26.28
    triethyl phosphate 22.48
    4-methyl-2-pentanol 63.28
    propionitrile 57.77
    vinylene carbonate 71.17
    1,1,2-trichlorotrifluoroethane 164.19
    DMS 31.31
    cumene 17.86
    2-octanol 29.82
    2-hexanone 55.93
    octyl acetate 24.25
    limonene 17.28
    1,2-dimethoxyethane 256.94
    ethyl orthosilicate 21.37
    tributyl phosphate 23.58
    diacetone alcohol 145.08
    N,N-dimethylaniline 51.25
    acrylonitrile 67.06
    aniline 63.56
    1,3-propanediol 384.86
    bromobenzene 15.43
    dibromomethane 28.87
    1,1,2,2-tetrachloroethane 65.92
    2-methyl-cyclohexyl acetate 36.5
    tetrabutyl urea 35.58
    diisobutyl methanol 24.14
    2-phenylethanol 74.32
    styrene 18.9
    dioctyl adipate 29.71
    dimethyl sulfate 60.91
    ethyl butyrate 27.34
    methyl lactate 75.44
    butyl lactate 45.82
    diethyl carbonate 20.23
    propanediol butyl ether 132.71
    triethyl orthoformate 23.24
    p-tert-butyltoluene 12.38
    methyl 4-tert-butylbenzoate 58.5
    morpholine 338.8
    tert-butylamine 128.38
    n-dodecanol 17.37
    dimethoxymethane 156.33
    ethylene carbonate 59.39
    cyrene 108.29
    2-ethoxyethyl acetate 43.24
    2-ethylhexyl acetate 31.95
    1,2,4-trichlorobenzene 33.44
    4-methylpyridine 95.16
    dibutyl ether 19.34
    2,6-dimethyl-4-heptanol 24.14
    DEF 100.41
    dimethyl isosorbide 133.48
    tetrachloroethylene 48.12
    eugenol 71.29
    triacetin 45.04
    span 80 78.95
    1,4-butanediol 162.67
    1,1-dichloroethane 36.37
    2-methyl-1-pentanol 134.09
    methyl formate 145.24
    2-methyl-1-butanol 177.49
    n-decane 1.86
    butyronitrile 76.8
    3,7-dimethyl-1-octanol 42.86
    1-chlorooctane 10.43
    1-chlorotetradecane 3.85
    n-nonane 1.67
    undecane 1.38
    tert-butylcyclohexane 4.79
    cyclooctane 1.31
    cyclopentanol 195.5
    tetrahydropyran 143.84
    tert-amyl methyl ether 58.94
    2,5,8-trioxanonane 131.79
    1-hexene 23.56
    2-isopropoxyethanol 135.88
    2,2,2-trifluoroethanol 70.28
    methyl butyrate 49.72

    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
Spearmint, scotch (Japan) Mentha gracilis Sole, fam. Lamiaceae (Labiatae) 3.06%