3-Oxo-alpha-ionol

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  • Identifiers

    CAS number
    896107-70-3

    Molecular formula
    C13H20O2

    SMILES
    CC1=CC(=O)CC(C1/C=C/C(C)O)(C)C

  • Odor profile

    Woody 64.96%
    Floral 45.47%
    Sweet 44.24%
    Spicy 39.01%
    Fruity 38.68%
    Dry 34.12%
    Berry 34.04%
    Tobacco 33.28%
    Powdery 30.75%
    Mint 29.54%

    Scent© AI

  • Properties

    XLogP3-AA
    1.6

    Molecular weight
    208.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    352°C

    Flash point est.
    146.82 ˚C

  • Synonyms

    • 3-Oxo-alpha-ionol
    • trans-3-Oxo-alpha-ionol
    • 3-Oxo-.alpha.-ionol
    • 896107-70-3
    • 4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
    • 2-Cyclohexen-1-one, 4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-
    • 4-(3-Hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one
    • (E)-4-(3-Hydroxybut-1-en-1-yl)-3,5,5-trimethylcyclohex-2-enone
    • 4-((E)-3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one
    • CHEBI:177378
    • 4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one
    • AKOS027322774
    • FS-7744

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 301.67
    methanol 497.88
    isopropanol 177.54
    water 2.34
    ethyl acetate 142.85
    n-propanol 194.64
    acetone 186.47
    n-butanol 157.2
    acetonitrile 158.79
    DMF 346.89
    toluene 76.89
    isobutanol 131.34
    1,4-dioxane 418.22
    methyl acetate 136.58
    THF 661.69
    2-butanone 121.91
    n-pentanol 99.13
    sec-butanol 112.91
    n-hexane 9.52
    ethylene glycol 67.8
    NMP 321.68
    cyclohexane 18.35
    DMSO 198.06
    n-butyl acetate 122.26
    n-octanol 95.14
    chloroform 250.54
    n-propyl acetate 81.68
    acetic acid 207.27
    dichloromethane 222.9
    cyclohexanone 231.35
    propylene glycol 120.17
    isopropyl acetate 92.05
    DMAc 201.44
    2-ethoxyethanol 130.44
    isopentanol 116.09
    n-heptane 13.67
    ethyl formate 130.27
    1,2-dichloroethane 111.06
    n-hexanol 203.63
    2-methoxyethanol 322.69
    isobutyl acetate 66.52
    tetrachloromethane 30.61
    n-pentyl acetate 80.78
    transcutol 443.29
    n-heptanol 87.16
    ethylbenzene 41.83
    MIBK 90.77
    2-propoxyethanol 305.66
    tert-butanol 207.9
    MTBE 100.71
    2-butoxyethanol 135.56
    propionic acid 135.51
    o-xylene 49.96
    formic acid 118.34
    diethyl ether 112.77
    m-xylene 73.59
    p-xylene 53.14
    chlorobenzene 93.23
    dimethyl carbonate 71.83
    n-octane 5.82
    formamide 115.18
    cyclopentanone 306.52
    2-pentanone 124.99
    anisole 105.59
    cyclopentyl methyl ether 205.15
    gamma-butyrolactone 365.54
    1-methoxy-2-propanol 259.64
    pyridine 171.46
    3-pentanone 82.14
    furfural 267.84
    n-dodecane 6.38
    diethylene glycol 231.87
    diisopropyl ether 38.55
    tert-amyl alcohol 120.28
    acetylacetone 148.33
    n-hexadecane 7.18
    acetophenone 92.59
    methyl propionate 125.69
    isopentyl acetate 110.66
    trichloroethylene 218.52
    n-nonanol 78.59
    cyclohexanol 140.8
    benzyl alcohol 100.69
    2-ethylhexanol 88.08
    isooctanol 62.89
    dipropyl ether 89.96
    1,2-dichlorobenzene 81.92
    ethyl lactate 67.57
    propylene carbonate 212.04
    n-methylformamide 176.77
    2-pentanol 92.23
    n-pentane 10.34
    1-propoxy-2-propanol 198.8
    1-methoxy-2-propyl acetate 159.29
    2-(2-methoxypropoxy) propanol 136.4
    mesitylene 45.86
    ε-caprolactone 217.91
    p-cymene 43.18
    epichlorohydrin 301.3
    1,1,1-trichloroethane 103.75
    2-aminoethanol 139.25
    morpholine-4-carbaldehyde 320.69
    sulfolane 317.61
    2,2,4-trimethylpentane 7.75
    2-methyltetrahydrofuran 294.88
    n-hexyl acetate 132.08
    isooctane 8.13
    2-(2-butoxyethoxy)ethanol 190.19
    sec-butyl acetate 58.93
    tert-butyl acetate 108.62
    decalin 11.51
    glycerin 149.46
    diglyme 271.8
    acrylic acid 117.2
    isopropyl myristate 54.73
    n-butyric acid 179.28
    acetyl acetate 106.56
    di(2-ethylhexyl) phthalate 65.19
    ethyl propionate 79.43
    nitromethane 243.3
    1,2-diethoxyethane 136.98
    benzonitrile 124.57
    trioctyl phosphate 52.58
    1-bromopropane 71.11
    gamma-valerolactone 382.19
    n-decanol 60.61
    triethyl phosphate 52.12
    4-methyl-2-pentanol 63.57
    propionitrile 119.42
    vinylene carbonate 189.01
    1,1,2-trichlorotrifluoroethane 191.98
    DMS 101.92
    cumene 34.2
    2-octanol 61.78
    2-hexanone 84.36
    octyl acetate 74.68
    limonene 60.37
    1,2-dimethoxyethane 218.0
    ethyl orthosilicate 51.14
    tributyl phosphate 56.43
    diacetone alcohol 147.14
    N,N-dimethylaniline 71.71
    acrylonitrile 133.68
    aniline 113.45
    1,3-propanediol 182.68
    bromobenzene 81.03
    dibromomethane 128.79
    1,1,2,2-tetrachloroethane 161.06
    2-methyl-cyclohexyl acetate 90.73
    tetrabutyl urea 71.38
    diisobutyl methanol 53.39
    2-phenylethanol 130.23
    styrene 45.34
    dioctyl adipate 78.75
    dimethyl sulfate 92.91
    ethyl butyrate 85.3
    methyl lactate 98.69
    butyl lactate 90.46
    diethyl carbonate 62.81
    propanediol butyl ether 161.04
    triethyl orthoformate 68.13
    p-tert-butyltoluene 44.67
    methyl 4-tert-butylbenzoate 105.38
    morpholine 426.1
    tert-butylamine 117.3
    n-dodecanol 46.29
    dimethoxymethane 253.4
    ethylene carbonate 153.89
    cyrene 135.37
    2-ethoxyethyl acetate 113.64
    2-ethylhexyl acetate 88.33
    1,2,4-trichlorobenzene 102.22
    4-methylpyridine 183.37
    dibutyl ether 69.68
    2,6-dimethyl-4-heptanol 53.39
    DEF 127.2
    dimethyl isosorbide 241.58
    tetrachloroethylene 94.44
    eugenol 109.54
    triacetin 111.81
    span 80 140.5
    1,4-butanediol 68.47
    1,1-dichloroethane 119.47
    2-methyl-1-pentanol 80.19
    methyl formate 163.37
    2-methyl-1-butanol 102.5
    n-decane 10.32
    butyronitrile 143.64
    3,7-dimethyl-1-octanol 79.74
    1-chlorooctane 43.13
    1-chlorotetradecane 18.35
    n-nonane 9.33
    undecane 7.93
    tert-butylcyclohexane 12.26
    cyclooctane 7.0
    cyclopentanol 176.3
    tetrahydropyran 298.61
    tert-amyl methyl ether 77.75
    2,5,8-trioxanonane 198.75
    1-hexene 39.26
    2-isopropoxyethanol 95.46
    2,2,2-trifluoroethanol 67.23
    methyl butyrate 99.14

    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