Ursan-3-one

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  • Identifiers

    CAS number
    114717-95-2

    Molecular formula
    C30H50O

    SMILES
    C[C@@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@@H]2[C@H]1C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 86.32%
    Amber 55.41%
    Dry 53.66%
    Cedar 48.52%
    Musk 40.77%
    Sweet 40.52%
    Sandalwood 40.15%
    Vetiver 37.58%
    Spicy 36.68%
    Balsamic 35.02%

     

    Flavor
    Woody 63.14%
    Sweet 53.43%
    Camphor 50.18%
    Dry 44.09%
    Pine 42.49%
    Earthy 39.05%
    Balsam 33.63%
    Herbal 31.67%
    Fir needle 31.57%
    Medical 30.65%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.6

    pKa est.
    7.38 (neutral)

    Molecular weight
    426.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    500°C

    Flash point

    • 222.41 ˚C est.

  • Synonyms

    • Ursan-3-one
    • SCHEMBL4283587
    • DTXSID501318104
    • 114717-95-2
    • 114717-95-2

  • Applications

    Ursan-3-one (CAS 114717-95-2) is primarily employed as a chemical intermediate in fragrance chemistry, providing a building block for the synthesis of aroma compounds and potentially acting as a fixative in perfumery; it may also function as a fragrance ingredient or modifier in cosmetics and personal care formulations, and can appear as an odorant component in household cleaning products. In addition, it is evaluated as a processing aid or solvent in certain industrial manufacturing applications, and has potential utility in polymers and plastics as a synthetic intermediate for specialty materials. It may also be explored as an intermediate in pharmaceutical development under appropriate regulatory constraints. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.66
    methanol 4.32
    isopropanol 10.48
    water 0.03
    ethyl acetate 16.36
    n-propanol 16.3
    acetone 16.8
    n-butanol 18.8
    acetonitrile 6.87
    DMF 31.39
    toluene 41.51
    isobutanol 13.25
    1,4-dioxane 43.0
    methyl acetate 11.51
    THF 73.81
    2-butanone 20.76
    n-pentanol 12.54
    sec-butanol 7.58
    n-hexane 1.21
    ethylene glycol 0.94
    NMP 39.89
    cyclohexane 1.97
    DMSO 8.08
    n-butyl acetate 19.35
    n-octanol 8.33
    chloroform 52.62
    n-propyl acetate 14.13
    acetic acid 7.7
    dichloromethane 30.61
    cyclohexanone 38.48
    propylene glycol 2.17
    isopropyl acetate 20.24
    DMAc 35.48
    2-ethoxyethanol 17.18
    isopentanol 16.76
    n-heptane 1.37
    ethyl formate 6.4
    1,2-dichloroethane 19.41
    n-hexanol 16.93
    2-methoxyethanol 19.77
    isobutyl acetate 16.71
    tetrachloromethane 10.54
    n-pentyl acetate 25.95
    transcutol 52.68
    n-heptanol 14.58
    ethylbenzene 16.21
    MIBK 21.41
    2-propoxyethanol 47.87
    tert-butanol 9.74
    MTBE 12.36
    2-butoxyethanol 36.85
    propionic acid 8.51
    o-xylene 20.44
    formic acid 1.87
    diethyl ether 18.32
    m-xylene 29.47
    p-xylene 18.06
    chlorobenzene 31.97
    dimethyl carbonate 11.42
    n-octane 0.48
    formamide 3.39
    cyclopentanone 43.48
    2-pentanone 21.97
    anisole 34.32
    cyclopentyl methyl ether 32.22
    gamma-butyrolactone 36.08
    1-methoxy-2-propanol 28.03
    pyridine 49.89
    3-pentanone 19.63
    furfural 36.54
    n-dodecane 0.24
    diethylene glycol 15.94
    diisopropyl ether 8.19
    tert-amyl alcohol 6.62
    acetylacetone 27.54
    n-hexadecane 0.31
    acetophenone 28.17
    methyl propionate 17.69
    isopentyl acetate 25.95
    trichloroethylene 48.31
    n-nonanol 10.04
    cyclohexanol 12.71
    benzyl alcohol 22.43
    2-ethylhexanol 11.43
    isooctanol 13.18
    dipropyl ether 17.39
    1,2-dichlorobenzene 30.4
    ethyl lactate 9.08
    propylene carbonate 19.62
    n-methylformamide 8.73
    2-pentanol 10.43
    n-pentane 1.5
    1-propoxy-2-propanol 37.39
    1-methoxy-2-propyl acetate 39.61
    2-(2-methoxypropoxy) propanol 26.33
    mesitylene 15.31
    ε-caprolactone 33.91
    p-cymene 12.13
    epichlorohydrin 42.02
    1,1,1-trichloroethane 23.61
    2-aminoethanol 4.25
    morpholine-4-carbaldehyde 54.37
    sulfolane 32.78
    2,2,4-trimethylpentane 1.13
    2-methyltetrahydrofuran 29.43
    n-hexyl acetate 25.01
    isooctane 1.17
    2-(2-butoxyethoxy)ethanol 33.71
    sec-butyl acetate 13.75
    tert-butyl acetate 25.17
    decalin 1.84
    glycerin 4.07
    diglyme 62.47
    acrylic acid 7.39
    isopropyl myristate 9.65
    n-butyric acid 16.55
    acetyl acetate 15.44
    di(2-ethylhexyl) phthalate 14.92
    ethyl propionate 14.74
    nitromethane 13.32
    1,2-diethoxyethane 22.52
    benzonitrile 22.12
    trioctyl phosphate 9.37
    1-bromopropane 13.56
    gamma-valerolactone 73.37
    n-decanol 6.09
    triethyl phosphate 12.41
    4-methyl-2-pentanol 10.15
    propionitrile 13.35
    vinylene carbonate 21.35
    1,1,2-trichlorotrifluoroethane 24.38
    DMS 19.73
    cumene 10.9
    2-octanol 7.81
    2-hexanone 17.2
    octyl acetate 11.66
    limonene 11.85
    1,2-dimethoxyethane 32.49
    ethyl orthosilicate 14.11
    tributyl phosphate 8.6
    diacetone alcohol 22.95
    N,N-dimethylaniline 24.93
    acrylonitrile 12.82
    aniline 29.18
    1,3-propanediol 10.12
    bromobenzene 37.88
    dibromomethane 21.17
    1,1,2,2-tetrachloroethane 35.48
    2-methyl-cyclohexyl acetate 22.3
    tetrabutyl urea 12.67
    diisobutyl methanol 8.81
    2-phenylethanol 31.44
    styrene 17.88
    dioctyl adipate 16.29
    dimethyl sulfate 15.86
    ethyl butyrate 17.99
    methyl lactate 10.01
    butyl lactate 21.42
    diethyl carbonate 11.87
    propanediol butyl ether 19.95
    triethyl orthoformate 20.13
    p-tert-butyltoluene 12.42
    methyl 4-tert-butylbenzoate 40.06
    morpholine 45.71
    tert-butylamine 7.23
    n-dodecanol 3.63
    dimethoxymethane 35.88
    ethylene carbonate 17.04
    cyrene 29.21
    2-ethoxyethyl acetate 36.96
    2-ethylhexyl acetate 21.72
    1,2,4-trichlorobenzene 39.4
    4-methylpyridine 47.52
    dibutyl ether 8.26
    2,6-dimethyl-4-heptanol 8.81
    DEF 22.44
    dimethyl isosorbide 51.52
    tetrachloroethylene 25.68
    eugenol 36.45
    triacetin 28.55
    span 80 22.15
    1,4-butanediol 4.17
    1,1-dichloroethane 18.55
    2-methyl-1-pentanol 11.22
    methyl formate 6.04
    2-methyl-1-butanol 13.13
    n-decane 0.71
    butyronitrile 14.11
    3,7-dimethyl-1-octanol 9.02
    1-chlorooctane 4.8
    1-chlorotetradecane 1.19
    n-nonane 0.58
    undecane 0.38
    tert-butylcyclohexane 1.79
    cyclooctane 1.04
    cyclopentanol 12.5
    tetrahydropyran 37.13
    tert-amyl methyl ether 10.13
    2,5,8-trioxanonane 36.46
    1-hexene 5.15
    2-isopropoxyethanol 16.13
    2,2,2-trifluoroethanol 4.64
    methyl butyrate 15.66

    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