4-Hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one

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  • Identifiers

    CAS number
    142173-08-8

    Molecular formula
    C13H22O3

    SMILES
    CC1CC(=O)CC(C1(/C=C/C(C)O)O)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 56.92%
    Floral 45.34%
    Fruity 33.58%
    Mint 27.88%
    Sweet 27.85%
    Earthy 25.32%
    Herbal 23.61%
    Berry 23.56%
    Dry 23.39%
    Spicy 22.73%

     

    Flavor
    Fruity 70.41%
    Sweet 37.61%
    Berry 33.02%
    Tropical 28.65%
    Bitter 27.62%
    Minty 25.06%
    Woody 23.71%
    Spicy 22.88%
    Herbal 22.36%
    Fruit 21.19%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    8.48 (weak base)

    Molecular weight
    226.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    436°C

    Flash point

    • 158.88 ˚C est.

  • Synonyms

    • 4-Hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
    • 142173-08-8
    • CHEBI:138758
    • (5-chloro-2-hydroxybenzylidene)-Malononitrile
    • 142173-08-8

  • Applications

    Chemical name: 4-Hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one; CAS number: 142173-08-8 is a fragrance-related compound commonly used as an odorant and fragrance intermediate in perfumery and cosmetics, and may also serve as an intermediate in the industrial manufacture of aroma chemicals; it can be used in household products as a fragrance component and may be evaluated for coatings and inks as an odorant additive, with potential applications in polymer and plastic formulations where scent functionality is desired, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 263.32
    methanol 544.05
    isopropanol 183.39
    water 13.78
    ethyl acetate 79.55
    n-propanol 160.56
    acetone 151.16
    n-butanol 125.33
    acetonitrile 110.3
    DMF 439.34
    toluene 57.38
    isobutanol 102.03
    1,4-dioxane 372.5
    methyl acetate 84.74
    THF 515.28
    2-butanone 91.54
    n-pentanol 86.87
    sec-butanol 93.2
    n-hexane 3.6
    ethylene glycol 96.7
    NMP 253.3
    cyclohexane 6.93
    DMSO 293.52
    n-butyl acetate 55.45
    n-octanol 57.63
    chloroform 157.99
    n-propyl acetate 49.66
    acetic acid 151.93
    dichloromethane 155.44
    cyclohexanone 151.23
    propylene glycol 113.91
    isopropyl acetate 58.35
    DMAc 254.48
    2-ethoxyethanol 164.1
    isopentanol 91.5
    n-heptane 4.72
    ethyl formate 87.33
    1,2-dichloroethane 74.62
    n-hexanol 104.38
    2-methoxyethanol 343.79
    isobutyl acetate 42.32
    tetrachloromethane 22.06
    n-pentyl acetate 46.06
    transcutol 220.5
    n-heptanol 62.63
    ethylbenzene 34.12
    MIBK 64.45
    2-propoxyethanol 222.1
    tert-butanol 203.79
    MTBE 70.55
    2-butoxyethanol 106.51
    propionic acid 86.86
    o-xylene 43.14
    formic acid 168.05
    diethyl ether 71.05
    m-xylene 50.31
    p-xylene 46.97
    chlorobenzene 57.06
    dimethyl carbonate 52.78
    n-octane 3.33
    formamide 195.04
    cyclopentanone 216.09
    2-pentanone 81.55
    anisole 90.35
    cyclopentyl methyl ether 118.1
    gamma-butyrolactone 246.66
    1-methoxy-2-propanol 233.5
    pyridine 142.42
    3-pentanone 53.08
    furfural 212.03
    n-dodecane 3.14
    diethylene glycol 215.53
    diisopropyl ether 21.62
    tert-amyl alcohol 101.12
    acetylacetone 121.94
    n-hexadecane 3.55
    acetophenone 81.46
    methyl propionate 75.0
    isopentyl acetate 58.99
    trichloroethylene 137.39
    n-nonanol 51.54
    cyclohexanol 85.82
    benzyl alcohol 89.77
    2-ethylhexanol 48.29
    isooctanol 46.95
    dipropyl ether 44.01
    1,2-dichlorobenzene 53.1
    ethyl lactate 48.79
    propylene carbonate 128.34
    n-methylformamide 203.48
    2-pentanol 62.56
    n-pentane 3.66
    1-propoxy-2-propanol 127.75
    1-methoxy-2-propyl acetate 88.72
    2-(2-methoxypropoxy) propanol 88.0
    mesitylene 31.08
    ε-caprolactone 135.73
    p-cymene 24.91
    epichlorohydrin 216.23
    1,1,1-trichloroethane 56.37
    2-aminoethanol 170.68
    morpholine-4-carbaldehyde 311.06
    sulfolane 251.58
    2,2,4-trimethylpentane 3.78
    2-methyltetrahydrofuran 181.46
    n-hexyl acetate 69.84
    isooctane 3.73
    2-(2-butoxyethoxy)ethanol 115.08
    sec-butyl acetate 39.62
    tert-butyl acetate 71.56
    decalin 6.41
    glycerin 164.16
    diglyme 190.84
    acrylic acid 84.18
    isopropyl myristate 31.06
    n-butyric acid 103.97
    acetyl acetate 67.79
    di(2-ethylhexyl) phthalate 40.58
    ethyl propionate 49.36
    nitromethane 201.75
    1,2-diethoxyethane 75.6
    benzonitrile 87.01
    trioctyl phosphate 31.99
    1-bromopropane 39.06
    gamma-valerolactone 307.6
    n-decanol 38.91
    triethyl phosphate 34.09
    4-methyl-2-pentanol 46.23
    propionitrile 79.09
    vinylene carbonate 127.87
    1,1,2-trichlorotrifluoroethane 147.46
    DMS 55.07
    cumene 28.04
    2-octanol 40.12
    2-hexanone 59.54
    octyl acetate 42.76
    limonene 32.93
    1,2-dimethoxyethane 252.97
    ethyl orthosilicate 34.49
    tributyl phosphate 30.47
    diacetone alcohol 108.87
    N,N-dimethylaniline 71.82
    acrylonitrile 96.57
    aniline 83.35
    1,3-propanediol 194.96
    bromobenzene 48.45
    dibromomethane 84.35
    1,1,2,2-tetrachloroethane 114.6
    2-methyl-cyclohexyl acetate 56.01
    tetrabutyl urea 45.74
    diisobutyl methanol 33.73
    2-phenylethanol 91.97
    styrene 36.72
    dioctyl adipate 45.42
    dimethyl sulfate 85.83
    ethyl butyrate 47.88
    methyl lactate 73.15
    butyl lactate 51.87
    diethyl carbonate 35.11
    propanediol butyl ether 103.3
    triethyl orthoformate 41.49
    p-tert-butyltoluene 26.13
    methyl 4-tert-butylbenzoate 76.95
    morpholine 354.2
    tert-butylamine 91.8
    n-dodecanol 28.94
    dimethoxymethane 246.83
    ethylene carbonate 101.65
    cyrene 119.63
    2-ethoxyethyl acetate 62.97
    2-ethylhexyl acetate 44.15
    1,2,4-trichlorobenzene 66.7
    4-methylpyridine 134.92
    dibutyl ether 35.28
    2,6-dimethyl-4-heptanol 33.73
    DEF 95.74
    dimethyl isosorbide 170.96
    tetrachloroethylene 70.46
    eugenol 85.7
    triacetin 64.76
    span 80 82.22
    1,4-butanediol 81.38
    1,1-dichloroethane 65.94
    2-methyl-1-pentanol 66.42
    methyl formate 165.82
    2-methyl-1-butanol 75.06
    n-decane 5.45
    butyronitrile 91.35
    3,7-dimethyl-1-octanol 49.17
    1-chlorooctane 24.0
    1-chlorotetradecane 9.52
    n-nonane 4.85
    undecane 4.05
    tert-butylcyclohexane 6.43
    cyclooctane 3.24
    cyclopentanol 126.3
    tetrahydropyran 181.54
    tert-amyl methyl ether 49.97
    2,5,8-trioxanonane 146.21
    1-hexene 16.84
    2-isopropoxyethanol 101.65
    2,2,2-trifluoroethanol 65.39
    methyl butyrate 67.09

    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