Allochenodeoxycholic acid

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  • Identifiers

    CAS number
    15357-34-3

    Molecular formula
    C24H40O4

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

    Safety labels

  • Odor profile

    Fragrance
    Woody 62.99%
    Balsamic 50.95%
    Sweet 38.81%
    Sandalwood 38.24%
    Amber 37.4%
    Mint 35.31%
    Spicy 32.78%
    Herbal 32.31%
    Dry 32.25%
    Cedar 30.12%

     

    Flavor
    Fruity 33.63%
    Herbal 32.18%
    Sweet 30.85%
    Fruit 29.7%
    Odorless 28.22%
    Minty 28.11%
    Woody 27.83%
    Fatty 25.86%
    Herb 25.76%
    Mentholic 22.87%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    6.1 (neutral)

    Molecular weight
    392.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    160°C

    Flash point

    • 264.37 ˚C est.

  • Synonyms

    • Allochenodeoxycholic acid
    • 15357-34-3
    • 3alpha,7alpha-Dihydroxy-5alpha-cholan-24-oic Acid
    • DTXSID801312698
    • RefChem:1076355
    • DTXCID201742520
    • Allochenodeoxycholate
    • (4R)-4-[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
    • (3|A,5|A,7|A)-3,7-Dihydroxycholan-24-oic Acid
    • SCHEMBL11875442
    • CHEBI:81258
    • 3a,7a-dihydroxy-5a-cholanoic acid
    • LMST04010036
    • 3alpha,7alpha-Dihydroxy-5alpha-cholanoic acid
    • C17664
    • H62093
    • Q27155199
    • Chenodeoxycholic Acid Impurity 1; Allochenodeoxycholic Acid
    • (R)-4-((3R,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
    • 15357-34-3

  • Applications

    Allochenodeoxycholic acid (CAS 15357-34-3) is used as a pharmaceutical intermediate and steroid-building block, serving as a chiral building block for medicinal and related synthetic routes. It may function as a surfactant or solubilizer in pharmaceutical and cosmetic formulations to improve solubility and formulation stability, subject to local regulations. It can also be considered as an intermediate for specialty chemical synthesis in the industrial sector. In analytical chemistry, it may serve as a reference material for analyses of bile acids and steroid compounds. Specific applications depend on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 40.76
    methanol 47.91
    isopropanol 21.67
    water 0.54
    ethyl acetate 20.51
    n-propanol 29.87
    acetone 40.25
    n-butanol 19.99
    acetonitrile 9.92
    DMF 52.96
    toluene 9.79
    isobutanol 14.18
    1,4-dioxane 55.65
    methyl acetate 12.83
    THF 247.37
    2-butanone 19.55
    n-pentanol 9.09
    sec-butanol 5.72
    n-hexane 0.35
    ethylene glycol 7.96
    NMP 30.12
    cyclohexane 0.78
    DMSO 95.92
    n-butyl acetate 17.83
    n-octanol 7.05
    chloroform 32.85
    n-propyl acetate 11.57
    acetic acid 29.2
    dichloromethane 20.06
    cyclohexanone 37.44
    propylene glycol 9.0
    isopropyl acetate 21.15
    DMAc 49.61
    2-ethoxyethanol 38.99
    isopentanol 15.5
    n-heptane 0.43
    ethyl formate 12.03
    1,2-dichloroethane 14.28
    n-hexanol 16.65
    2-methoxyethanol 77.0
    isobutyl acetate 10.4
    tetrachloromethane 6.53
    n-pentyl acetate 19.24
    transcutol 88.63
    n-heptanol 13.48
    ethylbenzene 4.04
    MIBK 20.52
    2-propoxyethanol 80.02
    tert-butanol 17.29
    MTBE 9.48
    2-butoxyethanol 47.71
    propionic acid 14.03
    o-xylene 5.72
    formic acid 18.72
    diethyl ether 15.83
    m-xylene 8.67
    p-xylene 4.74
    chlorobenzene 10.14
    dimethyl carbonate 17.6
    n-octane 0.25
    formamide 26.5
    cyclopentanone 66.53
    2-pentanone 25.24
    anisole 12.83
    cyclopentyl methyl ether 28.7
    gamma-butyrolactone 59.26
    1-methoxy-2-propanol 68.57
    pyridine 30.13
    3-pentanone 14.38
    furfural 40.92
    n-dodecane 0.16
    diethylene glycol 61.62
    diisopropyl ether 4.5
    tert-amyl alcohol 6.09
    acetylacetone 40.85
    n-hexadecane 0.2
    acetophenone 15.25
    methyl propionate 19.27
    isopentyl acetate 20.04
    trichloroethylene 32.99
    n-nonanol 7.77
    cyclohexanol 10.07
    benzyl alcohol 16.11
    2-ethylhexanol 6.8
    isooctanol 9.98
    dipropyl ether 8.54
    1,2-dichlorobenzene 9.05
    ethyl lactate 13.31
    propylene carbonate 24.04
    n-methylformamide 32.65
    2-pentanol 7.25
    n-pentane 0.51
    1-propoxy-2-propanol 45.29
    1-methoxy-2-propyl acetate 44.61
    2-(2-methoxypropoxy) propanol 28.14
    mesitylene 4.65
    ε-caprolactone 30.65
    p-cymene 3.84
    epichlorohydrin 66.93
    1,1,1-trichloroethane 13.24
    2-aminoethanol 22.15
    morpholine-4-carbaldehyde 53.95
    sulfolane 65.93
    2,2,4-trimethylpentane 0.31
    2-methyltetrahydrofuran 34.3
    n-hexyl acetate 17.76
    isooctane 0.38
    2-(2-butoxyethoxy)ethanol 45.9
    sec-butyl acetate 8.76
    tert-butyl acetate 22.62
    decalin 0.51
    glycerin 23.09
    diglyme 77.66
    acrylic acid 15.66
    isopropyl myristate 5.27
    n-butyric acid 28.11
    acetyl acetate 18.97
    di(2-ethylhexyl) phthalate 9.8
    ethyl propionate 11.32
    nitromethane 42.97
    1,2-diethoxyethane 20.07
    benzonitrile 11.91
    trioctyl phosphate 7.63
    1-bromopropane 5.87
    gamma-valerolactone 92.05
    n-decanol 4.5
    triethyl phosphate 8.3
    4-methyl-2-pentanol 7.29
    propionitrile 9.63
    vinylene carbonate 25.15
    1,1,2-trichlorotrifluoroethane 46.27
    DMS 16.43
    cumene 3.1
    2-octanol 5.36
    2-hexanone 11.42
    octyl acetate 7.96
    limonene 3.93
    1,2-dimethoxyethane 47.09
    ethyl orthosilicate 8.02
    tributyl phosphate 6.69
    diacetone alcohol 31.12
    N,N-dimethylaniline 8.47
    acrylonitrile 13.51
    aniline 16.21
    1,3-propanediol 38.94
    bromobenzene 8.27
    dibromomethane 11.89
    1,1,2,2-tetrachloroethane 25.98
    2-methyl-cyclohexyl acetate 12.45
    tetrabutyl urea 9.08
    diisobutyl methanol 4.62
    2-phenylethanol 23.79
    styrene 4.03
    dioctyl adipate 9.48
    dimethyl sulfate 29.67
    ethyl butyrate 12.43
    methyl lactate 23.37
    butyl lactate 22.2
    diethyl carbonate 8.23
    propanediol butyl ether 30.28
    triethyl orthoformate 12.04
    p-tert-butyltoluene 3.75
    methyl 4-tert-butylbenzoate 25.17
    morpholine 64.77
    tert-butylamine 5.92
    n-dodecanol 2.56
    dimethoxymethane 86.81
    ethylene carbonate 23.17
    cyrene 28.0
    2-ethoxyethyl acetate 34.96
    2-ethylhexyl acetate 13.16
    1,2,4-trichlorobenzene 12.87
    4-methylpyridine 21.35
    dibutyl ether 4.42
    2,6-dimethyl-4-heptanol 4.62
    DEF 18.56
    dimethyl isosorbide 48.26
    tetrachloroethylene 21.74
    eugenol 28.39
    triacetin 23.05
    span 80 23.21
    1,4-butanediol 11.19
    1,1-dichloroethane 12.77
    2-methyl-1-pentanol 6.86
    methyl formate 22.98
    2-methyl-1-butanol 9.54
    n-decane 0.39
    butyronitrile 11.65
    3,7-dimethyl-1-octanol 6.08
    1-chlorooctane 2.19
    1-chlorotetradecane 0.62
    n-nonane 0.32
    undecane 0.24
    tert-butylcyclohexane 0.43
    cyclooctane 0.38
    cyclopentanol 15.16
    tetrahydropyran 37.26
    tert-amyl methyl ether 5.99
    2,5,8-trioxanonane 44.14
    1-hexene 1.42
    2-isopropoxyethanol 24.76
    2,2,2-trifluoroethanol 17.65
    methyl butyrate 13.15

    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