Sodium Taurocholate

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  • Identifiers

    CAS number
    145-42-6

    Molecular formula
    C26H44NNaO7S

    SMILES
    C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.[Na+]

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 73.03%
    Cooling 43.75%
    Savory 28.07%
    Mint 27.57%
    Meaty 15.55%
    Animal 15.34%
    Milky 15.11%
    Fresh 13.52%
    Spicy 13.28%
    Woody 13.22%

     

    Flavor
    Bitter 75.43%
    Odorless 32.29%
    Bland 26.81%
    Cedarleaf 22.56%
    Sweet-like 21.85%
    Nitrile 19.73%
    Lovage 19.36%
    Heather 19.34%
    Broom 19.02%
    Leaves 18.98%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    4.96 (weak acid)

    Molecular weight
    537.7 g/mol

    Flash point

    • 296.14 ˚C est.

  • Synonyms

    • sodium taurocholate
    • 145-42-6
    • Taurocholate sodium
    • Taurocholate sodium salt
    • Taurocholic acid sodium salt
    • Monosodium N-choloyltaurinate
    • M6N3TH81NO
    • CHEBI:36276
    • RefChem:1098860
    • DTXCID501520830
    • 205-653-7
    • DTXSID80274181
    • Monosodium taurocholate
    • Taurocholic acid (sodium)
    • 145-42-6 (Sodium)
    • sodium 2-((R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonate
    • Ethanesulfonic acid, 2-[[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, sodium salt (1:1)
    • sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate
    • Sodium N-choloyltaurinate
    • Monosodium taurocholic acid
    • UNII-M6N3TH81NO
    • na-taurocholate
    • CCRIS 5580
    • MFCD00078059
    • Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-, monosodium salt
    • Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-, sodium salt (1:1)
    • EINECS 205-653-7
    • Monosodiumtaurocholate
    • Taurine, N-choloyl-, monosodium salt
    • SCHEMBL4254
    • Sodium taurocholate - 99%
    • CHEMBL443728
    • Taurine, N-choloyl-, sodium salt
    • HY-N0545
    • MSK10390
    • SODIUM TAUROCHOLATE [WHO-DD]
    • AKOS016036224
    • EBC-101121
    • FS10907
    • FS45308
    • DA-57981
    • Monosodium 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonate
    • Sodium 2-((R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonate (1:1)
    • SY072996
    • CS-0009073
    • NS00079070
    • T0808
    • F20474
    • S-6500
    • Q25474127
    • Ethanesulfonic acid, 2-[[(3|A,5|A,7|A,12|A)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, sodium salt (1:1)
    • sodium 2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate
    • Sodium;2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate
    • Taurocholic acid sodium salt, 500 mug/mL in methanol (as free sulfate), certified reference material
    • 145-42-6

  • Applications

    Sodium Taurocholate (CAS 145-42-6) is an amphiphilic bile salt that functions primarily as a surfactant and emulsifier. In pharmaceutical and biotech contexts, it is used as a solubilizer for poorly soluble actives and as a stabilizing or solubilizing aid for proteins in formulations and research. In laboratory and analytical settings, it serves as a detergent and micellar solvent supporting protein purification and sample solubilization. In cosmetics and personal care, it acts as a mild surfactant and emulsifier for cleansing and moisturizing products. In analytical chemistry and separations, it is a component of micellar systems and media to enhance solubility and improve analytical performance in chromatography. Additionally, it may be employed as an emulsifying additive in specialty industrial formulations and coating or polymer systems, as well as assisting in equipment cleaning and lab hygiene.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.26
    methanol 18.43
    isopropanol 0.3
    water 0.15
    ethyl acetate 0.49
    n-propanol 0.75
    acetone 2.68
    n-butanol 0.34
    acetonitrile 0.6
    DMF 23.51
    toluene 0.11
    isobutanol 0.2
    1,4-dioxane 4.53
    methyl acetate 0.64
    THF 10.89
    2-butanone 1.16
    n-pentanol 0.24
    sec-butanol 0.15
    n-hexane 0.01
    ethylene glycol 2.38
    NMP 22.48
    cyclohexane 0.01
    DMSO 22.28
    n-butyl acetate 0.44
    n-octanol 0.3
    chloroform 0.92
    n-propyl acetate 0.43
    acetic acid 9.09
    dichloromethane 0.95
    cyclohexanone 2.43
    propylene glycol 2.18
    isopropyl acetate 0.38
    DMAc 18.06
    2-ethoxyethanol 5.73
    isopentanol 0.19
    n-heptane 0.01
    ethyl formate 1.05
    1,2-dichloroethane 0.42
    n-hexanol 0.29
    2-methoxyethanol 16.43
    isobutyl acetate 0.25
    tetrachloromethane 0.12
    n-pentyl acetate 0.72
    transcutol 10.05
    n-heptanol 0.4
    ethylbenzene 0.06
    MIBK 0.5
    2-propoxyethanol 7.98
    tert-butanol 0.17
    MTBE 0.1
    2-butoxyethanol 4.45
    propionic acid 1.12
    o-xylene 0.08
    formic acid 18.19
    diethyl ether 0.25
    m-xylene 0.1
    p-xylene 0.08
    chlorobenzene 0.18
    dimethyl carbonate 1.45
    n-octane 0.01
    formamide 17.07
    cyclopentanone 6.42
    2-pentanone 0.75
    anisole 0.42
    cyclopentyl methyl ether 0.72
    gamma-butyrolactone 7.39
    1-methoxy-2-propanol 6.24
    pyridine 2.15
    3-pentanone 0.57
    furfural 8.66
    n-dodecane 0.0
    diethylene glycol 11.56
    diisopropyl ether 0.05
    tert-amyl alcohol 0.12
    acetylacetone 2.93
    n-hexadecane 0.01
    acetophenone 0.96
    methyl propionate 0.85
    isopentyl acetate 0.4
    trichloroethylene 1.44
    n-nonanol 0.31
    cyclohexanol 0.2
    benzyl alcohol 0.8
    2-ethylhexanol 0.13
    isooctanol 0.25
    dipropyl ether 0.25
    1,2-dichlorobenzene 0.22
    ethyl lactate 1.08
    propylene carbonate 2.15
    n-methylformamide 9.79
    2-pentanol 0.1
    n-pentane 0.01
    1-propoxy-2-propanol 2.77
    1-methoxy-2-propyl acetate 1.92
    2-(2-methoxypropoxy) propanol 2.95
    mesitylene 0.06
    ε-caprolactone 2.18
    p-cymene 0.07
    epichlorohydrin 5.11
    1,1,1-trichloroethane 0.19
    2-aminoethanol 3.78
    morpholine-4-carbaldehyde 24.0
    sulfolane 16.9
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.96
    n-hexyl acetate 0.81
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.9
    sec-butyl acetate 0.21
    tert-butyl acetate 0.46
    decalin 0.01
    glycerin 9.89
    diglyme 9.71
    acrylic acid 2.34
    isopropyl myristate 0.17
    n-butyric acid 1.18
    acetyl acetate 0.74
    di(2-ethylhexyl) phthalate 0.62
    ethyl propionate 0.37
    nitromethane 13.48
    1,2-diethoxyethane 1.01
    benzonitrile 0.55
    trioctyl phosphate 0.35
    1-bromopropane 0.09
    gamma-valerolactone 22.81
    n-decanol 0.17
    triethyl phosphate 0.32
    4-methyl-2-pentanol 0.08
    propionitrile 0.29
    vinylene carbonate 2.84
    1,1,2-trichlorotrifluoroethane 10.66
    DMS 0.92
    cumene 0.05
    2-octanol 0.15
    2-hexanone 0.58
    octyl acetate 0.34
    limonene 0.08
    1,2-dimethoxyethane 6.03
    ethyl orthosilicate 0.27
    tributyl phosphate 0.29
    diacetone alcohol 1.69
    N,N-dimethylaniline 0.34
    acrylonitrile 0.85
    aniline 0.35
    1,3-propanediol 3.22
    bromobenzene 0.14
    dibromomethane 0.32
    1,1,2,2-tetrachloroethane 0.93
    2-methyl-cyclohexyl acetate 0.5
    tetrabutyl urea 0.64
    diisobutyl methanol 0.07
    2-phenylethanol 0.97
    styrene 0.07
    dioctyl adipate 0.52
    dimethyl sulfate 3.94
    ethyl butyrate 0.39
    methyl lactate 2.9
    butyl lactate 1.61
    diethyl carbonate 0.26
    propanediol butyl ether 5.02
    triethyl orthoformate 0.44
    p-tert-butyltoluene 0.06
    methyl 4-tert-butylbenzoate 1.94
    morpholine 5.25
    tert-butylamine 0.04
    n-dodecanol 0.09
    dimethoxymethane 9.4
    ethylene carbonate 1.66
    cyrene 6.92
    2-ethoxyethyl acetate 2.29
    2-ethylhexyl acetate 0.28
    1,2,4-trichlorobenzene 0.34
    4-methylpyridine 0.89
    dibutyl ether 0.15
    2,6-dimethyl-4-heptanol 0.07
    DEF 1.48
    dimethyl isosorbide 5.72
    tetrachloroethylene 0.9
    eugenol 2.87
    triacetin 1.94
    span 80 2.56
    1,4-butanediol 1.1
    1,1-dichloroethane 0.17
    2-methyl-1-pentanol 0.13
    methyl formate 7.41
    2-methyl-1-butanol 0.15
    n-decane 0.01
    butyronitrile 0.25
    3,7-dimethyl-1-octanol 0.16
    1-chlorooctane 0.06
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 0.48
    tetrahydropyran 0.86
    tert-amyl methyl ether 0.11
    2,5,8-trioxanonane 5.68
    1-hexene 0.03
    2-isopropoxyethanol 1.82
    2,2,2-trifluoroethanol 3.55
    methyl butyrate 0.58

    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