3Alpha-Hydroxyurs-12-En-28-Oic Acid

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  • Identifiers

    CAS number
    989-30-0

    Molecular formula
    C30H48O3

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

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  • Odor profile

    Fragrance
    Woody 86.54%
    Amber 54.32%
    Cedar 50.14%
    Balsamic 49.96%
    Dry 49.81%
    Sandalwood 45.02%
    Spicy 38.42%
    Camphoreous 38.04%
    Pine 36.29%
    Vetiver 36.11%

     

    Flavor
    Woody 64.98%
    Camphor 48.36%
    Pine 46.45%
    Balsam 45.46%
    Sweet 44.43%
    Herbal 41.62%
    Earthy 35.86%
    Spicy 33.06%
    Dry 32.09%
    Fresh 29.46%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.3

    pKa est.
    6.17 (neutral)

    Molecular weight
    456.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    364°C

    Flash point

    • 259.39 ˚C est.

  • Synonyms

    • 3alpha-Hydroxyurs-12-en-28-oic Acid
    • (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
    • RefChem:95598
    • 3-epiursolic acid
    • 989-30-0
    • 3-Epiursolicacid
    • 3-epi-ursolic acid
    • CHEMBL491715
    • orb1297503
    • SCHEMBL19714770
    • AAA98930
    • HY-N4289
    • BDBM50346612
    • AKOS037515062
    • EBC-615862
    • (1S,2R,4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
    • DA-49590
    • MS-28332
    • PD125278
    • CS-0032646
    • F82187
    • 989E300
    • 989-30-0

  • Applications

    3Alpha-Hydroxyurs-12-En-28-Oic Acid (CAS 989-30-0) is typically used as a chiral building block and intermediate in the synthesis of triterpenoid derivatives for pharmaceutical research and related medicinal chemistry. In cosmetics and personal care, it can serve as a starting material for the preparation of derivative compounds used in skin-care formulations. In industrial manufacturing, it functions as a specialty chemical building block for functionalized derivatives applicable to coatings, resins, and related formulations. It may be evaluated as an intermediate in the synthesis of agrochemical compounds. These roles leverage its pentacyclic, oxygenated triterpenoid framework to enable targeted functionalizations for high-value applications in specialty chemical sectors.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.07
    methanol 7.07
    isopropanol 8.06
    water 0.0
    ethyl acetate 3.86
    n-propanol 14.05
    acetone 5.0
    n-butanol 12.66
    acetonitrile 1.34
    DMF 40.79
    toluene 7.39
    isobutanol 9.23
    1,4-dioxane 25.01
    methyl acetate 3.52
    THF 43.08
    2-butanone 8.13
    n-pentanol 8.66
    sec-butanol 6.01
    n-hexane 0.36
    ethylene glycol 0.81
    NMP 24.13
    cyclohexane 0.33
    DMSO 7.55
    n-butyl acetate 5.36
    n-octanol 3.95
    chloroform 13.38
    n-propyl acetate 3.4
    acetic acid 3.13
    dichloromethane 6.67
    cyclohexanone 12.55
    propylene glycol 2.16
    isopropyl acetate 4.38
    DMAc 25.99
    2-ethoxyethanol 12.89
    isopentanol 7.81
    n-heptane 0.32
    ethyl formate 2.02
    1,2-dichloroethane 4.64
    n-hexanol 9.79
    2-methoxyethanol 18.68
    isobutyl acetate 3.73
    tetrachloromethane 2.08
    n-pentyl acetate 8.61
    transcutol 25.96
    n-heptanol 7.91
    ethylbenzene 3.55
    MIBK 5.34
    2-propoxyethanol 36.27
    tert-butanol 5.45
    MTBE 5.52
    2-butoxyethanol 23.02
    propionic acid 3.49
    o-xylene 3.96
    formic acid 1.45
    diethyl ether 7.37
    m-xylene 5.11
    p-xylene 3.49
    chlorobenzene 5.12
    dimethyl carbonate 4.17
    n-octane 0.12
    formamide 2.22
    cyclopentanone 17.65
    2-pentanone 7.23
    anisole 8.01
    cyclopentyl methyl ether 12.25
    gamma-butyrolactone 12.43
    1-methoxy-2-propanol 23.5
    pyridine 17.59
    3-pentanone 5.85
    furfural 10.57
    n-dodecane 0.05
    diethylene glycol 12.79
    diisopropyl ether 1.94
    tert-amyl alcohol 4.34
    acetylacetone 6.66
    n-hexadecane 0.06
    acetophenone 6.59
    methyl propionate 6.02
    isopentyl acetate 6.58
    trichloroethylene 11.02
    n-nonanol 4.67
    cyclohexanol 5.7
    benzyl alcohol 8.45
    2-ethylhexanol 4.06
    isooctanol 5.88
    dipropyl ether 5.34
    1,2-dichlorobenzene 4.54
    ethyl lactate 3.31
    propylene carbonate 4.69
    n-methylformamide 7.55
    2-pentanol 5.52
    n-pentane 0.39
    1-propoxy-2-propanol 23.3
    1-methoxy-2-propyl acetate 13.07
    2-(2-methoxypropoxy) propanol 12.53
    mesitylene 2.62
    ε-caprolactone 10.33
    p-cymene 2.31
    epichlorohydrin 17.28
    1,1,1-trichloroethane 4.06
    2-aminoethanol 4.13
    morpholine-4-carbaldehyde 35.5
    sulfolane 14.61
    2,2,4-trimethylpentane 0.27
    2-methyltetrahydrofuran 12.4
    n-hexyl acetate 8.46
    isooctane 0.25
    2-(2-butoxyethoxy)ethanol 18.8
    sec-butyl acetate 3.06
    tert-butyl acetate 5.5
    decalin 0.35
    glycerin 3.8
    diglyme 27.95
    acrylic acid 3.02
    isopropyl myristate 2.39
    n-butyric acid 6.44
    acetyl acetate 2.74
    di(2-ethylhexyl) phthalate 4.8
    ethyl propionate 3.37
    nitromethane 4.52
    1,2-diethoxyethane 8.14
    benzonitrile 4.53
    trioctyl phosphate 3.15
    1-bromopropane 3.37
    gamma-valerolactone 30.5
    n-decanol 2.33
    triethyl phosphate 2.78
    4-methyl-2-pentanol 3.64
    propionitrile 3.36
    vinylene carbonate 5.34
    1,1,2-trichlorotrifluoroethane 11.89
    DMS 6.25
    cumene 2.32
    2-octanol 3.45
    2-hexanone 5.64
    octyl acetate 3.54
    limonene 2.44
    1,2-dimethoxyethane 17.68
    ethyl orthosilicate 3.35
    tributyl phosphate 2.5
    diacetone alcohol 8.29
    N,N-dimethylaniline 6.97
    acrylonitrile 3.71
    aniline 8.37
    1,3-propanediol 8.19
    bromobenzene 4.93
    dibromomethane 4.68
    1,1,2,2-tetrachloroethane 10.19
    2-methyl-cyclohexyl acetate 5.39
    tetrabutyl urea 4.2
    diisobutyl methanol 2.46
    2-phenylethanol 11.75
    styrene 3.47
    dioctyl adipate 4.44
    dimethyl sulfate 6.31
    ethyl butyrate 3.81
    methyl lactate 5.48
    butyl lactate 9.28
    diethyl carbonate 2.31
    propanediol butyl ether 14.15
    triethyl orthoformate 4.97
    p-tert-butyltoluene 2.55
    methyl 4-tert-butylbenzoate 12.1
    morpholine 37.61
    tert-butylamine 2.97
    n-dodecanol 1.12
    dimethoxymethane 27.37
    ethylene carbonate 4.48
    cyrene 12.84
    2-ethoxyethyl acetate 13.19
    2-ethylhexyl acetate 5.13
    1,2,4-trichlorobenzene 6.96
    4-methylpyridine 13.38
    dibutyl ether 2.16
    2,6-dimethyl-4-heptanol 2.46
    DEF 9.25
    dimethyl isosorbide 19.61
    tetrachloroethylene 7.3
    eugenol 13.64
    triacetin 7.45
    span 80 11.39
    1,4-butanediol 3.13
    1,1-dichloroethane 4.18
    2-methyl-1-pentanol 5.51
    methyl formate 3.88
    2-methyl-1-butanol 7.82
    n-decane 0.15
    butyronitrile 3.66
    3,7-dimethyl-1-octanol 3.21
    1-chlorooctane 1.07
    1-chlorotetradecane 0.23
    n-nonane 0.13
    undecane 0.08
    tert-butylcyclohexane 0.35
    cyclooctane 0.2
    cyclopentanol 7.03
    tetrahydropyran 16.86
    tert-amyl methyl ether 4.12
    2,5,8-trioxanonane 16.51
    1-hexene 1.55
    2-isopropoxyethanol 9.45
    2,2,2-trifluoroethanol 1.41
    methyl butyrate 3.97

    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