Deoxycholic Acid

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  • Identifiers

    CAS number
    83-44-3

    Molecular formula
    C24H40O4

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 62.18%
    Balsamic 52.08%
    Mint 41.69%
    Herbal 39.12%
    Sweet 39.0%
    Cooling 35.62%
    Sandalwood 35.18%
    Amber 34.61%
    Spicy 33.6%
    Pine 32.03%

     

    Flavor
    Fruity 34.9%
    Herbal 32.44%
    Fruit 30.27%
    Sweet 29.78%
    Odorless 28.56%
    Minty 28.5%
    Herb 25.9%
    Fatty 25.0%
    Woody 24.64%
    Mentholic 22.83%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    6.22 (neutral)

    Molecular weight
    392.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    145°C

    Melting point expt.

    • 177 °C
    • 176-178 °C
    • 171 - 174 °C

    Flash point

    • 269.99 ˚C est.

    Solubility expt.

    • 43.6 mg/L (at 20 °C)
    • SOLUBILITY IN WATER: GREATER THAN 333 G/L @ 15 °C /NA SALT/
    • @ 15 °C: 0.24 G/L IN WATER, 220.7 G/L IN ALC, IN ETHER: 1.16 G/L, IN CHLOROFORM: 2.94 G/L, IN BENZENE: 0.12 G/L, IN ACETONE: 10.46 G/L, IN GLACIAL ACETIC ACID: 9.06 G/L; SOL IN SOLN OF ALKALI HYDROXIDES OR CARBONATES
    • water solubility = 43.6 mg/l @ 20 °C
    • 0.0436 mg/mL

  • Synonyms

    • DEOXYCHOLIC ACID
    • 83-44-3
    • Cholerebic
    • Cholorebic
    • Choleic acid
    • Degalol
    • Droxolan
    • Deoxycholatic acid
    • Pyrochol
    • Septochol
    • Desoxycholsaeure
    • 3alpha,12alpha-Dihydroxy-5beta-cholanic acid
    • 7-Deoxycholic acid
    • 7alpha-Deoxycholic acid
    • Cholic acid, deoxy-
    • 3,12-Dihydroxycholanic acid
    • ATX-101
    • Dihydroxycholanoic acid
    • Deoxy cholic acid
    • 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid
    • (3alpha,5beta,12alpha)-3,12-Dihydroxycholan-24-oic acid
    • acido desoxicolico
    • NSC-8797
    • acide desoxycholique
    • DWJ211
    • (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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
    • DWJ-211
    • 005990WHZZ
    • ATX-101 (DEOXYCHOLIC ACID)
    • 5beta-Cholan-24-oic acid, 3alpha,12alpha-dihydroxy-
    • DTXSID0042662
    • CHEBI:28834
    • 12beta-Isomer Deoxycholic Acid
    • 3alpha,12alpha-Dihydroxycholanic acid
    • Deoxycholic Acidc
    • acidum deoxycholicum
    • (4R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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
    • Deoxycholate, Sodium
    • RefChem:5734
    • Deoxycholic Acid, 3beta
    • Deoxycholic Acid, 5alpha
    • Deoxycholic Acid, 12beta
    • 3beta-Isomer Deoxycholic Acid
    • 5alpha-Isomer Deoxycholic Acid
    • DTXCID8022662
    • D11AX24
    • (3alpha,5beta,12alpha)-3,12-Dihydroxycholan-oic Acid
    • (4R)-4-((1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo(8.7.0.02,7.011,15)heptadecan-14-yl)pentanoic acid
    • (4R)-4-((2S,5R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo(8.7.0.02,7.011,15)heptadecan-14-yl)pentanoic acid
    • 201-478-5
    • Desoxycholic acid
    • Kybella
    • MFCD00003673
    • 5-beta-Deoxycholic acid
    • Desoxycholic acid [NF]
    • Desoxycholsaeure [German]
    • (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
    • NSC8797
    • NSC 8797
    • 7.alpha.-Deoxycholic acid
    • 3.alpha.,12.alpha.-Dihydroxycholanic acid
    • 3-alpha,12-alpha-Dihydroxycholansaeure [German]
    • 3-alpha,12-alpha-Dihydroxy-5-beta-cholanoic acid
    • 3-alpha,12-alpha-Dihydroxy-5-beta-cholan-24-oic acid
    • Cholan-24-oic, 3,12-dihydroxy-(3alpha,5beta,12alpha)-
    • 3,12-Dihydroxycholan-24-oic acid, (3alpha,5beta,12alpha)-
    • 17-beta-(1-Methyl-3-carboxypropyl)-etiocholane-3-alpha,12-alpha-diol
    • l7-beta-(1-Methyl-3-carboxypropyl)-etiocholane-3-alpha,12-alpha-diol
    • 3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholanic acid
    • 3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholanoic acid
    • 3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholan-24-oic acid
    • 5-beta-Cholan-24-oic acid, 3-alpha,12-alpha-dihydroxy-
    • Cholan-24-oic acid, 3,12-dihydroxy-, (3-alpha,5-beta,12-alpha)-
    • 17.beta.-(1-Methyl-3-carboxypropyl)-etiocholane-3.alpha.,12.alpha.-diol
    • DXC
    • SMR000112166
    • Cholanoic Acid;Desoxycholic acid
    • Deoxycholatate
    • de-oxycholate
    • deoxy-Cholate
    • UNII-005990WHZZ
    • Deoxycholic acid [USAN:INN]
    • deoxycholic-acid
    • CCRIS 1627
    • HSDB 293
    • 5b-Deoxycholate
    • 3alpha
    • 7-Deoxycholate
    • 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic Acid (Deoxycholic Acid)
    • deoxy-Cholic acid
    • Ursodeoxycholic Acid EP Impurity E
    • EINECS 201-478-5
    • Kybella (TN)
    • 5b-Deoxycholic acid
    • 7-Desoxycholic acid
    • 3-alpha,12-alpha-Dihydroxycholansaeure
    • BRN 3219882
    • Cholan-24-oic acid, 3,12-dihydroxy-, (3a,5b,12a)-
    • 1e3v
    • 3|A,12|A-Dihydroxy-5|A-cholanic acid
    • Deoxycholic acid [INN]
    • Spectrum5_002007
    • bmse000833
    • SCHEMBL4300
    • Deoxycholic acid (NF/INN)
    • BIDD:PXR0198
    • GTPL610
    • 4-10-00-01608 (Beilstein Handbook Reference)
    • MLS001066423
    • MLS001306460
    • DEOXYCHOLIC ACID [II]
    • DEOXYCHOLIC ACID [MI]
    • CHEMBL406393
    • DEOXYCHOLIC ACID [HSDB]
    • DEOXYCHOLIC ACID [USAN]
    • DESOXYCHOLIC ACID [FCC]
    • 5b-Cholanic acid-3a,12a-diol
    • DESOXYCHOLIC ACID [VANDF]
    • DEOXYCHOLIC ACID [USP-RS]
    • DEOXYCHOLIC ACID [WHO-DD]
    • HMS2270H22
    • BB_NC-01415
    • HY-N0593
    • MSK10388
    • Deoxycholic acid, >=98% (HPLC)
    • BBL013877
    • BDBM50375599
    • 83-44-3

  • Applications

    Deoxycholic Acid (CAS 83-44-3) is used as a surfactant/emulsifier in cosmetic and household cleaning formulations due to its amphiphilic bile acid structure; it also acts as a solubilizer and pharmaceutical excipient to improve the solubility of lipophilic compounds, and is viewed as a starting material or chiral scaffold for steroid synthesis. In industrial and research contexts it is employed to form inclusion complexes (e.g., with cyclodextrins) to enhance solubility, stabilize emulsions in coatings and pigment dispersions, and can serve as a functional additive in polymer processing. It is frequently used as a research reagent for bile acid studies and in analytical work related to bile acid chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 43.69
    methanol 67.51
    isopropanol 19.51
    water 0.51
    ethyl acetate 15.03
    n-propanol 21.14
    acetone 49.95
    n-butanol 14.05
    acetonitrile 9.06
    DMF 52.86
    toluene 8.61
    isobutanol 10.16
    1,4-dioxane 66.45
    methyl acetate 9.17
    THF 294.99
    2-butanone 14.14
    n-pentanol 8.44
    sec-butanol 3.54
    n-hexane 0.29
    ethylene glycol 7.36
    NMP 20.27
    cyclohexane 0.59
    DMSO 110.01
    n-butyl acetate 14.46
    n-octanol 7.12
    chloroform 19.46
    n-propyl acetate 10.07
    acetic acid 24.29
    dichloromethane 12.59
    cyclohexanone 31.72
    propylene glycol 7.41
    isopropyl acetate 18.52
    DMAc 37.37
    2-ethoxyethanol 40.74
    isopentanol 12.35
    n-heptane 0.4
    ethyl formate 9.43
    1,2-dichloroethane 10.12
    n-hexanol 14.98
    2-methoxyethanol 80.37
    isobutyl acetate 9.56
    tetrachloromethane 4.64
    n-pentyl acetate 16.98
    transcutol 75.96
    n-heptanol 12.15
    ethylbenzene 4.02
    MIBK 19.22
    2-propoxyethanol 79.27
    tert-butanol 17.19
    MTBE 7.09
    2-butoxyethanol 44.7
    propionic acid 8.44
    o-xylene 5.15
    formic acid 16.52
    diethyl ether 13.19
    m-xylene 8.32
    p-xylene 4.91
    chlorobenzene 8.06
    dimethyl carbonate 12.5
    n-octane 0.3
    formamide 24.76
    cyclopentanone 59.82
    2-pentanone 21.06
    anisole 11.87
    cyclopentyl methyl ether 25.6
    gamma-butyrolactone 47.54
    1-methoxy-2-propanol 64.23
    pyridine 25.28
    3-pentanone 10.68
    furfural 32.36
    n-dodecane 0.2
    diethylene glycol 65.2
    diisopropyl ether 4.13
    tert-amyl alcohol 4.07
    acetylacetone 41.52
    n-hexadecane 0.24
    acetophenone 14.07
    methyl propionate 12.89
    isopentyl acetate 17.01
    trichloroethylene 20.3
    n-nonanol 7.99
    cyclohexanol 7.02
    benzyl alcohol 15.04
    2-ethylhexanol 6.0
    isooctanol 9.42
    dipropyl ether 8.18
    1,2-dichlorobenzene 7.25
    ethyl lactate 10.52
    propylene carbonate 17.35
    n-methylformamide 28.9
    2-pentanol 5.16
    n-pentane 0.36
    1-propoxy-2-propanol 42.46
    1-methoxy-2-propyl acetate 39.42
    2-(2-methoxypropoxy) propanol 25.29
    mesitylene 4.74
    ε-caprolactone 22.78
    p-cymene 3.77
    epichlorohydrin 58.76
    1,1,1-trichloroethane 8.53
    2-aminoethanol 21.11
    morpholine-4-carbaldehyde 48.76
    sulfolane 49.56
    2,2,4-trimethylpentane 0.22
    2-methyltetrahydrofuran 28.62
    n-hexyl acetate 15.62
    isooctane 0.35
    2-(2-butoxyethoxy)ethanol 43.81
    sec-butyl acetate 7.85
    tert-butyl acetate 21.16
    decalin 0.46
    glycerin 20.48
    diglyme 69.66
    acrylic acid 9.88
    isopropyl myristate 5.38
    n-butyric acid 19.22
    acetyl acetate 16.22
    di(2-ethylhexyl) phthalate 8.89
    ethyl propionate 8.81
    nitromethane 37.39
    1,2-diethoxyethane 21.2
    benzonitrile 11.43
    trioctyl phosphate 7.06
    1-bromopropane 3.82
    gamma-valerolactone 85.96
    n-decanol 4.84
    triethyl phosphate 6.55
    4-methyl-2-pentanol 6.61
    propionitrile 7.34
    vinylene carbonate 18.05
    1,1,2-trichlorotrifluoroethane 31.58
    DMS 12.88
    cumene 3.12
    2-octanol 5.44
    2-hexanone 11.0
    octyl acetate 7.67
    limonene 3.75
    1,2-dimethoxyethane 50.89
    ethyl orthosilicate 6.46
    tributyl phosphate 5.99
    diacetone alcohol 27.42
    N,N-dimethylaniline 8.23
    acrylonitrile 10.71
    aniline 11.84
    1,3-propanediol 37.86
    bromobenzene 7.04
    dibromomethane 7.83
    1,1,2,2-tetrachloroethane 16.18
    2-methyl-cyclohexyl acetate 10.7
    tetrabutyl urea 9.08
    diisobutyl methanol 4.69
    2-phenylethanol 22.23
    styrene 3.8
    dioctyl adipate 8.78
    dimethyl sulfate 20.2
    ethyl butyrate 10.31
    methyl lactate 16.11
    butyl lactate 18.71
    diethyl carbonate 6.63
    propanediol butyl ether 28.62
    triethyl orthoformate 10.36
    p-tert-butyltoluene 3.75
    methyl 4-tert-butylbenzoate 21.76
    morpholine 64.24
    tert-butylamine 5.3
    n-dodecanol 2.86
    dimethoxymethane 90.5
    ethylene carbonate 16.69
    cyrene 25.33
    2-ethoxyethyl acetate 30.57
    2-ethylhexyl acetate 10.81
    1,2,4-trichlorobenzene 9.2
    4-methylpyridine 18.3
    dibutyl ether 4.82
    2,6-dimethyl-4-heptanol 4.69
    DEF 13.44
    dimethyl isosorbide 45.47
    tetrachloroethylene 14.26
    eugenol 24.52
    triacetin 18.88
    span 80 21.33
    1,4-butanediol 11.6
    1,1-dichloroethane 8.0
    2-methyl-1-pentanol 5.93
    methyl formate 21.62
    2-methyl-1-butanol 6.04
    n-decane 0.45
    butyronitrile 9.42
    3,7-dimethyl-1-octanol 6.18
    1-chlorooctane 2.17
    1-chlorotetradecane 0.71
    n-nonane 0.36
    undecane 0.28
    tert-butylcyclohexane 0.42
    cyclooctane 0.34
    cyclopentanol 11.41
    tetrahydropyran 30.69
    tert-amyl methyl ether 3.96
    2,5,8-trioxanonane 43.49
    1-hexene 1.24
    2-isopropoxyethanol 24.45
    2,2,2-trifluoroethanol 12.43
    methyl butyrate 10.7

    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