2alpha,3beta,6-Trihydroxyurs-12-en-28-oic acid

Overview IFRA Request a quote

  • Identifiers

    CAS number
    26532-66-1

    Molecular formula
    C30H48O5

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

    Safety labels

  • Odor profile

    Fragrance
    Woody 70.18%
    Spicy 46.98%
    Balsamic 45.66%
    Amber 39.78%
    Herbal 38.59%
    Cedar 37.7%
    Dry 35.12%
    Camphoreous 34.62%
    Pine 31.29%
    Sweet 31.05%

     

    Flavor
    Bitter 49.1%
    Herbal 37.09%
    Woody 35.96%
    Pine 34.99%
    Minty 33.84%
    Camphor 32.97%
    Balsam 32.24%
    Sweet 25.97%
    Spicy 25.23%
    Earthy 24.41%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    5.22 (weak acid)

    Molecular weight
    488.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    119°C

    Flash point

    • 274.36 ˚C est.

  • Synonyms

    • SCHEMBL5797165
    • DTXSID901239471
    • 2alpha,3beta,6-Trihydroxyurs-12-en-28-oic acid
    • (2I+/-,3I(2),6I(2))-2,3,6-Trihydroxyurs-12-en-28-oic acid
    • 26532-66-1
    • 26532-66-1

  • Applications

    2alpha,3beta,6-Trihydroxyurs-12-en-28-oic acid (CAS 26532-66-1) is a ursane-type triterpenoid acid bearing three hydroxyl groups and a carboxylic acid at C-28; it is viewed as an intermediate and building block for the semi-synthesis of ursane derivatives. In cosmetics and personal care, it is studied as a bioactive constituent and may serve as a base for skin-care derivatives. In pharmaceutical and biomedical research, it is explored for biological activity and used as a starting point for potential derivatives. In agriculture, triterpenoid-type compounds are investigated for plant defense elicitation. In industrial processing, it can be considered as a feedstock for derivative development and may be transformed into compounds for polymer materials or coatings; practical use depends on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.46
    methanol 23.6
    isopropanol 4.93
    water 0.01
    ethyl acetate 2.07
    n-propanol 9.7
    acetone 4.64
    n-butanol 5.17
    acetonitrile 1.02
    DMF 50.32
    toluene 1.91
    isobutanol 3.96
    1,4-dioxane 21.98
    methyl acetate 2.3
    THF 48.95
    2-butanone 4.67
    n-pentanol 3.89
    sec-butanol 2.31
    n-hexane 0.13
    ethylene glycol 2.52
    NMP 26.04
    cyclohexane 0.11
    DMSO 20.42
    n-butyl acetate 2.29
    n-octanol 1.79
    chloroform 4.97
    n-propyl acetate 1.62
    acetic acid 5.23
    dichloromethane 3.45
    cyclohexanone 7.21
    propylene glycol 4.64
    isopropyl acetate 1.71
    DMAc 21.46
    2-ethoxyethanol 14.86
    isopentanol 2.54
    n-heptane 0.11
    ethyl formate 1.98
    1,2-dichloroethane 2.35
    n-hexanol 4.33
    2-methoxyethanol 31.79
    isobutyl acetate 1.28
    tetrachloromethane 0.71
    n-pentyl acetate 4.02
    transcutol 16.59
    n-heptanol 3.71
    ethylbenzene 0.99
    MIBK 2.26
    2-propoxyethanol 29.81
    tert-butanol 2.49
    MTBE 1.78
    2-butoxyethanol 15.8
    propionic acid 3.03
    o-xylene 1.08
    formic acid 5.46
    diethyl ether 3.15
    m-xylene 1.4
    p-xylene 0.99
    chlorobenzene 1.45
    dimethyl carbonate 3.2
    n-octane 0.05
    formamide 6.23
    cyclopentanone 15.15
    2-pentanone 3.41
    anisole 2.91
    cyclopentyl methyl ether 6.64
    gamma-butyrolactone 12.53
    1-methoxy-2-propanol 24.47
    pyridine 11.05
    3-pentanone 2.49
    furfural 10.54
    n-dodecane 0.02
    diethylene glycol 18.88
    diisopropyl ether 0.55
    tert-amyl alcohol 1.6
    acetylacetone 4.42
    n-hexadecane 0.03
    acetophenone 3.04
    methyl propionate 3.6
    isopentyl acetate 2.21
    trichloroethylene 5.5
    n-nonanol 1.96
    cyclohexanol 2.13
    benzyl alcohol 4.79
    2-ethylhexanol 1.43
    isooctanol 2.45
    dipropyl ether 2.01
    1,2-dichlorobenzene 1.3
    ethyl lactate 2.15
    propylene carbonate 3.46
    n-methylformamide 14.46
    2-pentanol 1.64
    n-pentane 0.13
    1-propoxy-2-propanol 14.04
    1-methoxy-2-propyl acetate 6.97
    2-(2-methoxypropoxy) propanol 7.05
    mesitylene 0.71
    ε-caprolactone 6.14
    p-cymene 0.72
    epichlorohydrin 16.17
    1,1,1-trichloroethane 1.09
    2-aminoethanol 9.27
    morpholine-4-carbaldehyde 37.42
    sulfolane 18.12
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 7.68
    n-hexyl acetate 3.71
    isooctane 0.06
    2-(2-butoxyethoxy)ethanol 12.0
    sec-butyl acetate 1.01
    tert-butyl acetate 2.15
    decalin 0.11
    glycerin 9.15
    diglyme 20.21
    acrylic acid 3.6
    isopropyl myristate 0.74
    n-butyric acid 3.8
    acetyl acetate 1.42
    di(2-ethylhexyl) phthalate 2.13
    ethyl propionate 1.45
    nitromethane 7.19
    1,2-diethoxyethane 4.17
    benzonitrile 2.1
    trioctyl phosphate 1.39
    1-bromopropane 1.13
    gamma-valerolactone 31.22
    n-decanol 0.91
    triethyl phosphate 1.05
    4-methyl-2-pentanol 1.1
    propionitrile 1.52
    vinylene carbonate 4.27
    1,1,2-trichlorotrifluoroethane 13.28
    DMS 2.97
    cumene 0.67
    2-octanol 1.35
    2-hexanone 2.51
    octyl acetate 1.37
    limonene 0.83
    1,2-dimethoxyethane 15.49
    ethyl orthosilicate 1.19
    tributyl phosphate 0.98
    diacetone alcohol 4.62
    N,N-dimethylaniline 2.55
    acrylonitrile 2.58
    aniline 3.24
    1,3-propanediol 11.46
    bromobenzene 1.19
    dibromomethane 2.05
    1,1,2,2-tetrachloroethane 4.42
    2-methyl-cyclohexyl acetate 1.96
    tetrabutyl urea 1.8
    diisobutyl methanol 0.77
    2-phenylethanol 5.42
    styrene 0.96
    dioctyl adipate 1.66
    dimethyl sulfate 5.65
    ethyl butyrate 1.4
    methyl lactate 5.1
    butyl lactate 5.08
    diethyl carbonate 0.82
    propanediol butyl ether 12.51
    triethyl orthoformate 1.78
    p-tert-butyltoluene 0.75
    methyl 4-tert-butylbenzoate 5.62
    morpholine 33.31
    tert-butylamine 0.86
    n-dodecanol 0.42
    dimethoxymethane 31.99
    ethylene carbonate 3.12
    cyrene 9.72
    2-ethoxyethyl acetate 7.65
    2-ethylhexyl acetate 1.72
    1,2,4-trichlorobenzene 2.13
    4-methylpyridine 5.94
    dibutyl ether 0.77
    2,6-dimethyl-4-heptanol 0.77
    DEF 5.29
    dimethyl isosorbide 11.78
    tetrachloroethylene 3.84
    eugenol 7.18
    triacetin 3.85
    span 80 6.76
    1,4-butanediol 4.2
    1,1-dichloroethane 1.37
    2-methyl-1-pentanol 2.07
    methyl formate 7.62
    2-methyl-1-butanol 2.55
    n-decane 0.07
    butyronitrile 1.45
    3,7-dimethyl-1-octanol 1.16
    1-chlorooctane 0.4
    1-chlorotetradecane 0.08
    n-nonane 0.06
    undecane 0.03
    tert-butylcyclohexane 0.1
    cyclooctane 0.07
    cyclopentanol 4.23
    tetrahydropyran 7.89
    tert-amyl methyl ether 1.38
    2,5,8-trioxanonane 10.72
    1-hexene 0.54
    2-isopropoxyethanol 7.16
    2,2,2-trifluoroethanol 1.87
    methyl butyrate 1.93

    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