Isosclerone

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  • Identifiers

    CAS number
    54712-38-8

    Molecular formula
    C10H10O3

    SMILES
    C1CC(=O)C2=C([C@H]1O)C=CC=C2O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 60.75%
    Phenolic 50.17%
    Vanilla 44.88%
    Odorless 40.33%
    Spicy 31.72%
    Creamy 31.35%
    Coconut 30.69%
    Burnt 29.23%
    Balsamic 29.17%
    Coumarinic 28.41%

     

    Flavor
    Bitter 84.23%
    Lovage 21.23%
    Sweet-like 20.99%
    Cedarleaf 20.32%
    Fenugreek 20.28%
    Leaves 19.93%
    Curry 19.67%
    Seedy 19.66%
    Maple syrup 19.65%
    Parsley 19.65%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    9.3 (weak base)

    Molecular weight
    178.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    400°C

    Flash point

    • 169.52 ˚C est.

  • Synonyms

    • Isosclerone
    • 54712-38-8
    • YF5MZ96X5K
    • ISOSCLERONE, (S)-
    • DTXSID801318296
    • (4S)-4,8-DIHYDROXY-3,4-DIHYDRO-2H-NAPHTHALEN-1-ONE
    • RefChem:149956
    • DTXCID001748108
    • Isosclerone-
    • (4S)-4,8-dihydroxytetralin-1-one
    • (-)-Regiolone
    • (S)-(+)-Isosclerone
    • Isosclerone, (S)-(+)-
    • (4S)-4,8-Dihydroxy-3,4-dihydronaphthalene-1(2H)-one
    • CHEMBL3318321
    • (S)-4,8-Dihydroxy-3,4-dihydronaphthalen-1(2H)-one
    • (4S)-3,4-Dihydro-4,8-dihydroxy-1(2H)-naphthalenone
    • 1(2H)-Naphthalenone, 3,4-dihydro-4,8-dihydroxy-, (4S)-
    • (4S)-4,8-Dihydroxy-alpha-tetralone
    • (+)-REGIOLONE
    • UNII-YF5MZ96X5K
    • orb1984125
    • SCHEMBL6281138
    • (4S)-4,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-one
    • (4s)-4,8-dihydroxy-1-tetralone
    • BDBM50049521
    • EX-A16414
    • AKOS040763724
    • FI74061
    • DB-289981
    • (4S)-4,8-DIHYDROXY-.ALPHA.-TETRALONE
    • (4S)-4,8-Dihydroxy-3,4-dihydronaphthalen-1(2H)-one
    • 54712-38-8

  • Applications

    Isosclerone (CAS 54712-38-8) is viewed primarily as an intermediate in organic synthesis with potential use as a fragrance ingredient or odorant in perfumery; it may be evaluated for cosmetics and personal care formulations as a scent component; in industrial manufacturing it can serve as a building block for chemical syntheses, polymers, and coatings; it is occasionally explored as a specialty intermediate in pharmaceuticals and agricultural chemical research; and it may find utility in printing and coating applications as an additive or specialty ingredient under formulation controls and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 33.02
    methanol 61.67
    isopropanol 24.36
    water 1.76
    ethyl acetate 26.66
    n-propanol 24.25
    acetone 82.1
    n-butanol 22.63
    acetonitrile 29.41
    DMF 282.02
    toluene 4.96
    isobutanol 15.85
    1,4-dioxane 157.36
    methyl acetate 32.52
    THF 250.38
    2-butanone 42.62
    n-pentanol 23.45
    sec-butanol 14.82
    n-hexane 0.71
    ethylene glycol 44.52
    NMP 88.41
    cyclohexane 0.3
    DMSO 472.63
    n-butyl acetate 28.33
    n-octanol 26.56
    chloroform 27.35
    n-propyl acetate 27.76
    acetic acid 30.04
    dichloromethane 30.68
    cyclohexanone 55.34
    propylene glycol 14.28
    isopropyl acetate 22.45
    DMAc 140.56
    2-ethoxyethanol 81.34
    isopentanol 22.65
    n-heptane 1.37
    ethyl formate 26.17
    1,2-dichloroethane 37.16
    n-hexanol 35.07
    2-methoxyethanol 141.99
    isobutyl acetate 17.21
    tetrachloromethane 5.82
    n-pentyl acetate 26.15
    transcutol 99.23
    n-heptanol 27.24
    ethylbenzene 7.09
    MIBK 35.67
    2-propoxyethanol 99.35
    tert-butanol 40.79
    MTBE 19.03
    2-butoxyethanol 62.46
    propionic acid 18.87
    o-xylene 7.09
    formic acid 36.18
    diethyl ether 20.53
    m-xylene 8.92
    p-xylene 9.31
    chlorobenzene 11.47
    dimethyl carbonate 34.17
    n-octane 1.26
    formamide 67.65
    cyclopentanone 114.49
    2-pentanone 44.11
    anisole 28.04
    cyclopentyl methyl ether 40.77
    gamma-butyrolactone 112.06
    1-methoxy-2-propanol 90.07
    pyridine 31.1
    3-pentanone 27.34
    furfural 85.61
    n-dodecane 1.76
    diethylene glycol 126.99
    diisopropyl ether 7.58
    tert-amyl alcohol 23.96
    acetylacetone 74.08
    n-hexadecane 2.02
    acetophenone 29.99
    methyl propionate 32.38
    isopentyl acetate 25.74
    trichloroethylene 54.45
    n-nonanol 24.23
    cyclohexanol 16.37
    benzyl alcohol 25.01
    2-ethylhexanol 20.8
    isooctanol 21.37
    dipropyl ether 19.24
    1,2-dichlorobenzene 15.53
    ethyl lactate 29.39
    propylene carbonate 39.48
    n-methylformamide 88.3
    2-pentanol 14.98
    n-pentane 0.37
    1-propoxy-2-propanol 58.7
    1-methoxy-2-propyl acetate 45.52
    2-(2-methoxypropoxy) propanol 46.87
    mesitylene 7.23
    ε-caprolactone 40.95
    p-cymene 8.51
    epichlorohydrin 137.55
    1,1,1-trichloroethane 19.84
    2-aminoethanol 39.7
    morpholine-4-carbaldehyde 137.42
    sulfolane 166.67
    2,2,4-trimethylpentane 0.77
    2-methyltetrahydrofuran 53.17
    n-hexyl acetate 35.13
    isooctane 1.06
    2-(2-butoxyethoxy)ethanol 65.85
    sec-butyl acetate 17.68
    tert-butyl acetate 31.93
    decalin 1.31
    glycerin 51.25
    diglyme 120.02
    acrylic acid 21.28
    isopropyl myristate 17.21
    n-butyric acid 25.78
    acetyl acetate 20.98
    di(2-ethylhexyl) phthalate 17.35
    ethyl propionate 26.2
    nitromethane 99.29
    1,2-diethoxyethane 35.3
    benzonitrile 25.0
    trioctyl phosphate 16.83
    1-bromopropane 10.99
    gamma-valerolactone 129.59
    n-decanol 19.17
    triethyl phosphate 18.65
    4-methyl-2-pentanol 14.38
    propionitrile 24.64
    vinylene carbonate 36.06
    1,1,2-trichlorotrifluoroethane 78.98
    DMS 30.95
    cumene 7.34
    2-octanol 19.05
    2-hexanone 35.48
    octyl acetate 22.08
    limonene 10.26
    1,2-dimethoxyethane 131.12
    ethyl orthosilicate 16.55
    tributyl phosphate 16.93
    diacetone alcohol 59.01
    N,N-dimethylaniline 24.39
    acrylonitrile 42.03
    aniline 12.87
    1,3-propanediol 57.61
    bromobenzene 9.02
    dibromomethane 16.13
    1,1,2,2-tetrachloroethane 43.2
    2-methyl-cyclohexyl acetate 22.11
    tetrabutyl urea 25.66
    diisobutyl methanol 14.23
    2-phenylethanol 32.38
    styrene 6.82
    dioctyl adipate 22.48
    dimethyl sulfate 80.17
    ethyl butyrate 23.13
    methyl lactate 38.23
    butyl lactate 25.49
    diethyl carbonate 17.27
    propanediol butyl ether 46.36
    triethyl orthoformate 19.2
    p-tert-butyltoluene 8.94
    methyl 4-tert-butylbenzoate 38.62
    morpholine 113.94
    tert-butylamine 16.54
    n-dodecanol 15.04
    dimethoxymethane 143.94
    ethylene carbonate 30.41
    cyrene 49.2
    2-ethoxyethyl acetate 34.23
    2-ethylhexyl acetate 19.96
    1,2,4-trichlorobenzene 17.98
    4-methylpyridine 26.97
    dibutyl ether 18.67
    2,6-dimethyl-4-heptanol 14.23
    DEF 51.42
    dimethyl isosorbide 73.47
    tetrachloroethylene 29.23
    eugenol 44.95
    triacetin 30.91
    span 80 33.6
    1,4-butanediol 30.74
    1,1-dichloroethane 21.47
    2-methyl-1-pentanol 19.8
    methyl formate 77.55
    2-methyl-1-butanol 16.78
    n-decane 2.57
    butyronitrile 25.95
    3,7-dimethyl-1-octanol 20.83
    1-chlorooctane 13.08
    1-chlorotetradecane 6.01
    n-nonane 2.04
    undecane 2.11
    tert-butylcyclohexane 1.64
    cyclooctane 0.34
    cyclopentanol 24.18
    tetrahydropyran 41.92
    tert-amyl methyl ether 17.01
    2,5,8-trioxanonane 83.97
    1-hexene 4.44
    2-isopropoxyethanol 51.62
    2,2,2-trifluoroethanol 28.51
    methyl butyrate 35.55

    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