Odoratone

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  • Identifiers

    CAS number
    16962-90-6

    Molecular formula
    C30H48O4

    SMILES
    C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)[C@@H]5[C@@H]([C@@H](C(O5)(C)C)O)O

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  • Odor profile

    Fragrance
    Woody 81.79%
    Amber 53.12%
    Cedar 45.38%
    Dry 43.79%
    Sandalwood 40.41%
    Musk 39.86%
    Spicy 35.34%
    Balsamic 33.23%
    Vetiver 32.07%
    Powdery 29.94%

     

    Flavor
    Woody 52.68%
    Pine 43.18%
    Camphor 42.85%
    Herbal 39.85%
    Bitter 38.66%
    Balsam 35.82%
    Earthy 31.67%
    Minty 29.51%
    Earth 29.42%
    Spicy 28.05%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.5

    pKa est.
    6.38 (neutral)

    Molecular weight
    472.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    141°C

    Flash point

    • 233.26 ˚C est.

  • Synonyms

    • ODORATONE
    • 16962-90-6
    • (5R,9R,10R,13S,14S,17S)-17-[(1R)-1-[(2R,3R,4S)-3,4-dihydroxy-5,5-dimethyloxolan-2-yl]ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
    • orb1681982
    • CHEMBL3138656
    • SCHEMBL29534773
    • DTXSID601019941
    • HY-N3156
    • AKOS032962339
    • DA-56390
    • FS-10472
    • CS-0023385
    • (13|_,14|_,17|_,20R)-22,25-Epoxy-23,24-dihydroxy-5|_-lanost-7-en-3-one
    • (13|A,14|A,17|A,20R)-22,25-Epoxy-23,24-dihydroxy-5|A-lanost-7-en-3-one
    • 13,14,17H-Lanost-7-en-3-one, 22,25-epoxy-23,24-dihydroxy- ; Dehydroodoratol
    • (1S,3aS,5aR,9aR,9bR,11aS)-1-{(1R)-1-[(2R,3R,4S)-3,4-Dihydroxy-5,5-dimethyloxolan-2-yl]ethyl}-3a,6,6,9a,11a-pentamethyl-1,2,3,3a,5,5a,6,8,9,9a,9b,10,11,11a-tetradecahydro-7H-cyclopenta[a]phenanthren-7-one
    • 16962-90-6

  • Applications

    Odoratone (CAS 16962-90-6) is primarily used as an odorant in fragrance applications and serves as a fragrance component in perfumery and cosmetic formulations to convey specific notes. It is also evaluated for use in flavor/aroma compositions and may be incorporated into household products such as cleaners and air fresheners as a scent additive. In industrial manufacturing, it can function as a fragrance ingredient in polymers/plastics or coatings/inks to provide a desired odor profile; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 20.99
    methanol 14.87
    isopropanol 17.57
    water 0.09
    ethyl acetate 17.41
    n-propanol 26.02
    acetone 24.33
    n-butanol 21.95
    acetonitrile 9.4
    DMF 82.59
    toluene 16.83
    isobutanol 16.11
    1,4-dioxane 49.57
    methyl acetate 13.91
    THF 83.15
    2-butanone 21.16
    n-pentanol 14.18
    sec-butanol 8.38
    n-hexane 0.76
    ethylene glycol 3.72
    NMP 52.07
    cyclohexane 1.02
    DMSO 33.4
    n-butyl acetate 14.75
    n-octanol 8.9
    chloroform 46.32
    n-propyl acetate 10.72
    acetic acid 26.09
    dichloromethane 25.93
    cyclohexanone 31.72
    propylene glycol 6.3
    isopropyl acetate 17.99
    DMAc 60.7
    2-ethoxyethanol 35.26
    isopentanol 15.23
    n-heptane 0.78
    ethyl formate 8.96
    1,2-dichloroethane 15.72
    n-hexanol 17.18
    2-methoxyethanol 52.19
    isobutyl acetate 10.71
    tetrachloromethane 8.91
    n-pentyl acetate 21.04
    transcutol 78.28
    n-heptanol 15.57
    ethylbenzene 6.95
    MIBK 17.86
    2-propoxyethanol 72.49
    tert-butanol 12.24
    MTBE 10.12
    2-butoxyethanol 47.26
    propionic acid 15.01
    o-xylene 9.27
    formic acid 10.99
    diethyl ether 17.71
    m-xylene 12.51
    p-xylene 7.4
    chlorobenzene 15.28
    dimethyl carbonate 20.33
    n-octane 0.33
    formamide 14.5
    cyclopentanone 45.12
    2-pentanone 22.05
    anisole 18.82
    cyclopentyl methyl ether 28.25
    gamma-butyrolactone 44.05
    1-methoxy-2-propanol 56.22
    pyridine 37.98
    3-pentanone 17.21
    furfural 40.28
    n-dodecane 0.19
    diethylene glycol 37.57
    diisopropyl ether 5.65
    tert-amyl alcohol 6.82
    acetylacetone 30.18
    n-hexadecane 0.24
    acetophenone 18.08
    methyl propionate 22.17
    isopentyl acetate 17.67
    trichloroethylene 40.16
    n-nonanol 10.67
    cyclohexanol 10.42
    benzyl alcohol 18.67
    2-ethylhexanol 7.85
    isooctanol 12.07
    dipropyl ether 11.13
    1,2-dichlorobenzene 14.52
    ethyl lactate 10.68
    propylene carbonate 20.22
    n-methylformamide 27.28
    2-pentanol 9.62
    n-pentane 0.93
    1-propoxy-2-propanol 43.03
    1-methoxy-2-propyl acetate 35.49
    2-(2-methoxypropoxy) propanol 27.7
    mesitylene 6.65
    ε-caprolactone 30.28
    p-cymene 5.08
    epichlorohydrin 50.07
    1,1,1-trichloroethane 16.45
    2-aminoethanol 13.24
    morpholine-4-carbaldehyde 80.53
    sulfolane 45.73
    2,2,4-trimethylpentane 0.59
    2-methyltetrahydrofuran 22.8
    n-hexyl acetate 21.67
    isooctane 0.63
    2-(2-butoxyethoxy)ethanol 42.84
    sec-butyl acetate 8.98
    tert-butyl acetate 19.23
    decalin 0.84
    glycerin 14.54
    diglyme 74.93
    acrylic acid 15.51
    isopropyl myristate 6.96
    n-butyric acid 25.67
    acetyl acetate 16.89
    di(2-ethylhexyl) phthalate 11.7
    ethyl propionate 11.69
    nitromethane 36.49
    1,2-diethoxyethane 20.59
    benzonitrile 13.62
    trioctyl phosphate 8.44
    1-bromopropane 8.55
    gamma-valerolactone 86.79
    n-decanol 5.92
    triethyl phosphate 8.36
    4-methyl-2-pentanol 8.4
    propionitrile 11.87
    vinylene carbonate 24.55
    1,1,2-trichlorotrifluoroethane 42.05
    DMS 18.72
    cumene 4.8
    2-octanol 6.95
    2-hexanone 12.7
    octyl acetate 10.05
    limonene 5.45
    1,2-dimethoxyethane 41.5
    ethyl orthosilicate 9.09
    tributyl phosphate 6.9
    diacetone alcohol 24.36
    N,N-dimethylaniline 14.4
    acrylonitrile 16.14
    aniline 21.41
    1,3-propanediol 24.38
    bromobenzene 15.01
    dibromomethane 17.06
    1,1,2,2-tetrachloroethane 31.25
    2-methyl-cyclohexyl acetate 13.94
    tetrabutyl urea 10.38
    diisobutyl methanol 5.25
    2-phenylethanol 25.12
    styrene 7.56
    dioctyl adipate 12.35
    dimethyl sulfate 29.54
    ethyl butyrate 11.23
    methyl lactate 20.41
    butyl lactate 21.51
    diethyl carbonate 7.52
    propanediol butyl ether 30.4
    triethyl orthoformate 13.12
    p-tert-butyltoluene 5.49
    methyl 4-tert-butylbenzoate 31.41
    morpholine 58.91
    tert-butylamine 6.73
    n-dodecanol 3.25
    dimethoxymethane 77.65
    ethylene carbonate 20.46
    cyrene 28.89
    2-ethoxyethyl acetate 35.49
    2-ethylhexyl acetate 13.21
    1,2,4-trichlorobenzene 19.95
    4-methylpyridine 30.63
    dibutyl ether 5.91
    2,6-dimethyl-4-heptanol 5.25
    DEF 24.81
    dimethyl isosorbide 45.76
    tetrachloroethylene 24.78
    eugenol 32.22
    triacetin 25.71
    span 80 24.4
    1,4-butanediol 9.12
    1,1-dichloroethane 14.6
    2-methyl-1-pentanol 9.7
    methyl formate 16.42
    2-methyl-1-butanol 12.15
    n-decane 0.55
    butyronitrile 11.09
    3,7-dimethyl-1-octanol 7.64
    1-chlorooctane 3.08
    1-chlorotetradecane 0.8
    n-nonane 0.43
    undecane 0.3
    tert-butylcyclohexane 0.77
    cyclooctane 0.57
    cyclopentanol 13.07
    tetrahydropyran 28.4
    tert-amyl methyl ether 7.59
    2,5,8-trioxanonane 43.08
    1-hexene 2.84
    2-isopropoxyethanol 23.59
    2,2,2-trifluoroethanol 13.12
    methyl butyrate 12.57

    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