Urs-12-en-28-oic acid, 7-hydroxy-3-oxo-, (7alpha)-

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  • Identifiers

    CAS number
    94662-96-1

    Molecular formula
    C30H46O4

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

    Safety labels

  • Odor profile

    Fragrance
    Woody 79.13%
    Herbal 50.18%
    Balsamic 48.76%
    Camphoreous 46.81%
    Cedar 46.02%
    Spicy 42.79%
    Pine 41.91%
    Amber 41.14%
    Earthy 38.45%
    Dry 37.73%

     

    Flavor
    Woody 45.99%
    Bitter 43.14%
    Camphor 42.27%
    Herbal 36.98%
    Pine 35.92%
    Balsam 35.13%
    Minty 33.03%
    Spicy 28.67%
    Patchouli 23.71%
    Cedarleaf 23.62%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.7

    pKa est.
    5.47 (weak acid)

    Molecular weight
    470.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    166°C

    Flash point

    • 265.29 ˚C est.

  • Synonyms

    • 94662-96-1
    • RefChem:193328
    • Urs-12-en-28-oic acid, 7-hydroxy-3-oxo-, (7alpha)-
    • (1S,2R,4aS,6aR,6aR,6bR,7R,8aR,12aR,14bS)-7-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
    • DTXSID901250188
    • 7alpha-Hydroxy-3-oxours-12-en-28-oic acid
    • Urs-12-en-28-oic acid, 7-hydroxy-3-oxo-, (7I+/-)-
    • 94662-96-1

  • Applications

    Urs-12-en-28-oic acid, 7-hydroxy-3-oxo-, (7alpha)- (CAS number: 94662-96-1) is primarily used as a synthetic intermediate and building block in the preparation of ursane-type triterpenoid derivatives; in cosmetics and personal care it may function as a bioactive ingredient or starting point for semi-synthetic derivatives; in pharmaceutical R&D it is commonly evaluated as a scaffold for medicinal chemistry and lead-derivative synthesis; in agrochemical research it is occasionally studied as a potential lead for triterpenoid-based plant-protection agents; in industrial manufacturing it can serve as a specialty chemical intermediate for custom synthesis and formulation development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 22.89
    methanol 25.18
    isopropanol 18.98
    water 0.01
    ethyl acetate 4.08
    n-propanol 27.04
    acetone 10.39
    n-butanol 16.14
    acetonitrile 2.7
    DMF 110.43
    toluene 6.13
    isobutanol 13.26
    1,4-dioxane 39.88
    methyl acetate 4.49
    THF 65.94
    2-butanone 10.89
    n-pentanol 10.56
    sec-butanol 7.17
    n-hexane 0.24
    ethylene glycol 2.54
    NMP 34.61
    cyclohexane 0.25
    DMSO 22.45
    n-butyl acetate 4.89
    n-octanol 3.5
    chloroform 14.8
    n-propyl acetate 3.53
    acetic acid 6.57
    dichloromethane 8.28
    cyclohexanone 15.46
    propylene glycol 5.55
    isopropyl acetate 3.96
    DMAc 38.76
    2-ethoxyethanol 22.88
    isopentanol 8.28
    n-heptane 0.17
    ethyl formate 3.23
    1,2-dichloroethane 5.66
    n-hexanol 10.4
    2-methoxyethanol 43.53
    isobutyl acetate 3.4
    tetrachloromethane 2.1
    n-pentyl acetate 7.79
    transcutol 24.69
    n-heptanol 7.0
    ethylbenzene 2.84
    MIBK 5.27
    2-propoxyethanol 49.18
    tert-butanol 8.73
    MTBE 4.67
    2-butoxyethanol 24.86
    propionic acid 5.2
    o-xylene 3.09
    formic acid 3.84
    diethyl ether 7.52
    m-xylene 3.72
    p-xylene 3.08
    chlorobenzene 4.64
    dimethyl carbonate 5.82
    n-octane 0.09
    formamide 5.94
    cyclopentanone 27.43
    2-pentanone 8.3
    anisole 7.72
    cyclopentyl methyl ether 12.37
    gamma-butyrolactone 18.92
    1-methoxy-2-propanol 39.33
    pyridine 25.25
    3-pentanone 6.02
    furfural 15.8
    n-dodecane 0.04
    diethylene glycol 23.63
    diisopropyl ether 1.39
    tert-amyl alcohol 4.37
    acetylacetone 7.98
    n-hexadecane 0.05
    acetophenone 6.85
    methyl propionate 7.14
    isopentyl acetate 5.45
    trichloroethylene 13.06
    n-nonanol 3.99
    cyclohexanol 5.46
    benzyl alcohol 10.35
    2-ethylhexanol 3.06
    isooctanol 4.66
    dipropyl ether 4.12
    1,2-dichlorobenzene 4.0
    ethyl lactate 4.03
    propylene carbonate 5.69
    n-methylformamide 22.73
    2-pentanol 5.11
    n-pentane 0.26
    1-propoxy-2-propanol 25.22
    1-methoxy-2-propyl acetate 12.55
    2-(2-methoxypropoxy) propanol 11.52
    mesitylene 1.91
    ε-caprolactone 11.49
    p-cymene 1.58
    epichlorohydrin 26.89
    1,1,1-trichloroethane 4.18
    2-aminoethanol 11.69
    morpholine-4-carbaldehyde 58.29
    sulfolane 23.11
    2,2,4-trimethylpentane 0.13
    2-methyltetrahydrofuran 13.96
    n-hexyl acetate 7.65
    isooctane 0.13
    2-(2-butoxyethoxy)ethanol 18.67
    sec-butyl acetate 2.54
    tert-butyl acetate 4.8
    decalin 0.22
    glycerin 8.6
    diglyme 29.25
    acrylic acid 5.19
    isopropyl myristate 1.86
    n-butyric acid 8.0
    acetyl acetate 2.78
    di(2-ethylhexyl) phthalate 4.54
    ethyl propionate 3.18
    nitromethane 9.7
    1,2-diethoxyethane 7.99
    benzonitrile 5.91
    trioctyl phosphate 2.85
    1-bromopropane 3.13
    gamma-valerolactone 48.08
    n-decanol 1.97
    triethyl phosphate 2.28
    4-methyl-2-pentanol 3.11
    propionitrile 5.31
    vinylene carbonate 7.16
    1,1,2-trichlorotrifluoroethane 17.87
    DMS 5.95
    cumene 1.73
    2-octanol 2.93
    2-hexanone 5.82
    octyl acetate 3.08
    limonene 1.62
    1,2-dimethoxyethane 28.23
    ethyl orthosilicate 2.55
    tributyl phosphate 2.19
    diacetone alcohol 8.98
    N,N-dimethylaniline 6.14
    acrylonitrile 7.07
    aniline 9.24
    1,3-propanediol 19.17
    bromobenzene 4.15
    dibromomethane 5.15
    1,1,2,2-tetrachloroethane 11.38
    2-methyl-cyclohexyl acetate 4.29
    tetrabutyl urea 4.03
    diisobutyl methanol 1.75
    2-phenylethanol 12.43
    styrene 2.98
    dioctyl adipate 3.82
    dimethyl sulfate 8.38
    ethyl butyrate 3.02
    methyl lactate 7.7
    butyl lactate 9.67
    diethyl carbonate 1.95
    propanediol butyl ether 17.05
    triethyl orthoformate 3.87
    p-tert-butyltoluene 1.65
    methyl 4-tert-butylbenzoate 10.23
    morpholine 60.97
    tert-butylamine 3.24
    n-dodecanol 0.96
    dimethoxymethane 51.92
    ethylene carbonate 5.66
    cyrene 14.12
    2-ethoxyethyl acetate 13.09
    2-ethylhexyl acetate 3.93
    1,2,4-trichlorobenzene 6.16
    4-methylpyridine 16.23
    dibutyl ether 1.72
    2,6-dimethyl-4-heptanol 1.75
    DEF 10.97
    dimethyl isosorbide 18.69
    tetrachloroethylene 8.62
    eugenol 12.59
    triacetin 7.12
    span 80 11.2
    1,4-butanediol 7.08
    1,1-dichloroethane 4.86
    2-methyl-1-pentanol 5.32
    methyl formate 10.85
    2-methyl-1-butanol 7.38
    n-decane 0.12
    butyronitrile 4.93
    3,7-dimethyl-1-octanol 2.44
    1-chlorooctane 0.82
    1-chlorotetradecane 0.19
    n-nonane 0.1
    undecane 0.07
    tert-butylcyclohexane 0.2
    cyclooctane 0.13
    cyclopentanol 9.95
    tetrahydropyran 20.27
    tert-amyl methyl ether 2.98
    2,5,8-trioxanonane 16.93
    1-hexene 1.26
    2-isopropoxyethanol 12.53
    2,2,2-trifluoroethanol 2.47
    methyl butyrate 4.05

    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