(4S)-4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dien-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

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  • Identifiers

    CAS number
    113472-20-1

    Molecular formula
    C15H22O3

    SMILES
    CC1=CC(=O)CC([C@]1(/C=C/C(=C/CO)/C)O)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 70.15%
    Woody 67.35%
    Floral 63.48%
    Sweet 51.7%
    Berry 42.9%
    Tobacco 35.51%
    Raspberry 34.83%
    Rose 34.41%
    Mint 34.4%
    Spicy 33.93%

     

    Flavor
    Fruity 45.72%
    Sweet 32.41%
    Spicy 31.17%
    Woody 23.72%
    Berry 23.55%
    Spice 22.42%
    Minty 22.11%
    Bitter 20.91%
    Herbal 20.14%
    Leaves 19.92%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    8.23 (weak base)

    Molecular weight
    250.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    465°C

    Flash point

    • 188.71 ˚C est.

  • Synonyms

    • 113472-20-1
    • 2-Cyclohexen-1-one, 4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methyl-1,3-pentadien-1-yl]-3,5,5-trimethyl-, (4S)-
    • trans-ABA alcohol
    • trans-abscisic alcohol
    • trans-abscisic acid alcohol
    • CHEMBL458255
    • orb1990584
    • DTXSID301114396
    • AKOS040736291
    • (4S)-4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dien-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one
    • (4S)-4-Hydroxy-4-[(1E,3E)-5-hydroxy-3-methyl-1,3-pentadien-1-yl]-3,5,5-trimethyl-2-cyclohexen-1-one
    • 113472-20-1

  • Applications

    Applications for (4S)-4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dien-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one (CAS 113472-20-1) are mainly in fragrance chemistry, where it serves as an odorant and can function as a fragrance fixative in perfumery and cosmetics. It is also evaluated for use in household products as a fragrance additive. In industrial production of aroma compounds, it can act as an intermediate or building block for synthesizing related fragrance molecules. Depending on regulatory status, it may be considered for flavor/aroma applications in food processing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 255.38
    methanol 397.8
    isopropanol 150.3
    water 1.17
    ethyl acetate 68.84
    n-propanol 164.51
    acetone 85.54
    n-butanol 135.63
    acetonitrile 60.39
    DMF 307.78
    toluene 46.49
    isobutanol 80.9
    1,4-dioxane 293.67
    methyl acetate 63.08
    THF 449.57
    2-butanone 73.63
    n-pentanol 84.52
    sec-butanol 92.04
    n-hexane 2.8
    ethylene glycol 32.71
    NMP 118.86
    cyclohexane 5.59
    DMSO 167.27
    n-butyl acetate 45.21
    n-octanol 38.56
    chloroform 133.72
    n-propyl acetate 42.24
    acetic acid 115.88
    dichloromethane 94.0
    cyclohexanone 100.99
    propylene glycol 58.8
    isopropyl acetate 46.51
    DMAc 183.34
    2-ethoxyethanol 161.28
    isopentanol 83.73
    n-heptane 2.31
    ethyl formate 56.22
    1,2-dichloroethane 53.98
    n-hexanol 90.98
    2-methoxyethanol 319.45
    isobutyl acetate 33.87
    tetrachloromethane 15.92
    n-pentyl acetate 33.69
    transcutol 256.1
    n-heptanol 48.32
    ethylbenzene 25.32
    MIBK 52.57
    2-propoxyethanol 175.59
    tert-butanol 185.96
    MTBE 72.98
    2-butoxyethanol 90.77
    propionic acid 57.79
    o-xylene 27.11
    formic acid 97.53
    diethyl ether 78.22
    m-xylene 33.67
    p-xylene 31.34
    chlorobenzene 40.36
    dimethyl carbonate 37.83
    n-octane 1.45
    formamide 142.28
    cyclopentanone 117.44
    2-pentanone 63.56
    anisole 74.0
    cyclopentyl methyl ether 89.87
    gamma-butyrolactone 116.6
    1-methoxy-2-propanol 195.49
    pyridine 127.52
    3-pentanone 43.14
    furfural 121.8
    n-dodecane 1.38
    diethylene glycol 135.61
    diisopropyl ether 18.07
    tert-amyl alcohol 97.37
    acetylacetone 77.25
    n-hexadecane 1.56
    acetophenone 59.27
    methyl propionate 57.45
    isopentyl acetate 45.01
    trichloroethylene 106.44
    n-nonanol 36.82
    cyclohexanol 68.81
    benzyl alcohol 71.0
    2-ethylhexanol 35.96
    isooctanol 34.53
    dipropyl ether 32.66
    1,2-dichlorobenzene 37.51
    ethyl lactate 38.12
    propylene carbonate 64.48
    n-methylformamide 140.35
    2-pentanol 63.16
    n-pentane 2.9
    1-propoxy-2-propanol 100.88
    1-methoxy-2-propyl acetate 71.06
    2-(2-methoxypropoxy) propanol 75.16
    mesitylene 19.03
    ε-caprolactone 86.35
    p-cymene 14.87
    epichlorohydrin 143.93
    1,1,1-trichloroethane 42.1
    2-aminoethanol 103.18
    morpholine-4-carbaldehyde 192.54
    sulfolane 109.75
    2,2,4-trimethylpentane 2.56
    2-methyltetrahydrofuran 151.92
    n-hexyl acetate 48.8
    isooctane 2.66
    2-(2-butoxyethoxy)ethanol 106.33
    sec-butyl acetate 35.84
    tert-butyl acetate 59.07
    decalin 4.04
    glycerin 84.49
    diglyme 161.16
    acrylic acid 51.58
    isopropyl myristate 19.84
    n-butyric acid 86.57
    acetyl acetate 44.74
    di(2-ethylhexyl) phthalate 26.59
    ethyl propionate 41.7
    nitromethane 130.42
    1,2-diethoxyethane 65.85
    benzonitrile 55.97
    trioctyl phosphate 20.13
    1-bromopropane 31.72
    gamma-valerolactone 184.42
    n-decanol 25.66
    triethyl phosphate 25.67
    4-methyl-2-pentanol 40.97
    propionitrile 56.21
    vinylene carbonate 66.99
    1,1,2-trichlorotrifluoroethane 105.72
    DMS 38.59
    cumene 18.19
    2-octanol 27.98
    2-hexanone 48.02
    octyl acetate 26.88
    limonene 18.61
    1,2-dimethoxyethane 212.24
    ethyl orthosilicate 26.47
    tributyl phosphate 20.29
    diacetone alcohol 92.62
    N,N-dimethylaniline 52.58
    acrylonitrile 65.32
    aniline 71.3
    1,3-propanediol 157.25
    bromobenzene 31.89
    dibromomethane 55.22
    1,1,2,2-tetrachloroethane 96.3
    2-methyl-cyclohexyl acetate 41.45
    tetrabutyl urea 29.74
    diisobutyl methanol 21.92
    2-phenylethanol 70.46
    styrene 28.88
    dioctyl adipate 31.78
    dimethyl sulfate 51.53
    ethyl butyrate 37.05
    methyl lactate 46.34
    butyl lactate 38.7
    diethyl carbonate 28.04
    propanediol butyl ether 75.78
    triethyl orthoformate 33.8
    p-tert-butyltoluene 15.71
    methyl 4-tert-butylbenzoate 55.21
    morpholine 356.33
    tert-butylamine 79.81
    n-dodecanol 17.68
    dimethoxymethane 209.03
    ethylene carbonate 53.19
    cyrene 79.3
    2-ethoxyethyl acetate 53.8
    2-ethylhexyl acetate 32.71
    1,2,4-trichlorobenzene 44.85
    4-methylpyridine 106.27
    dibutyl ether 24.38
    2,6-dimethyl-4-heptanol 21.92
    DEF 71.32
    dimethyl isosorbide 114.0
    tetrachloroethylene 59.85
    eugenol 64.1
    triacetin 47.42
    span 80 62.95
    1,4-butanediol 52.29
    1,1-dichloroethane 48.56
    2-methyl-1-pentanol 58.03
    methyl formate 91.24
    2-methyl-1-butanol 69.15
    n-decane 2.69
    butyronitrile 70.6
    3,7-dimethyl-1-octanol 30.15
    1-chlorooctane 13.83
    1-chlorotetradecane 5.09
    n-nonane 2.21
    undecane 1.82
    tert-butylcyclohexane 3.93
    cyclooctane 1.93
    cyclopentanol 75.08
    tetrahydropyran 191.4
    tert-amyl methyl ether 47.62
    2,5,8-trioxanonane 117.28
    1-hexene 16.01
    2-isopropoxyethanol 90.73
    2,2,2-trifluoroethanol 34.17
    methyl butyrate 51.31

    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