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Lithocholic acid

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Lithocholic acid

EINECS 207-099-1
CAS No. 434-13-9 Density 1.073g/cm3
PSA 57.53000 LogP 5.50710
Solubility 18.83ug/L(25 oC) Melting Point 183-188 °C(lit.)

Formula C24H40 O3 Boiling Point 511°Cat760mmHg
Molecular Weight 376.58 Flash Point 276.9°C
Transport Information N/A Appearance white to off-white powder
Safety Moderately toxic by ingestion. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes. Risk Codes N/A
Molecular Structure Molecular Structure of 434-13-9 (LITHOCHOLIC ACID) Hazard Symbols N/A
Synonyms

5b-Cholan-24-oic acid, 3a-hydroxy- (8CI); 5b-Cholanic acid, 3a-hydroxy- (7CI); 17b-(1-Methyl-3-carboxypropyl)etiocholan-3a-ol; 3-Hydroxycholan-24-oic acid;3a-Hydroxy-5b-cholan-24-oate; 3a-Hydroxy-5b-cholan-24-oic acid; 3a-Hydroxy-5b-cholanic acid; 3a-Hydroxy-5b-cholanoic acid; 3a-Hydroxycholanic acid;Lithocholic acid; NSC 683770

Article Data 48

Lithocholic acid Chemical Properties

IUPAC: (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 
 Lithocholic acid with CAS NO.of 434-13-9 is also called for  (3-alpha,5-beta)-3-Hydroxycholan-24-oic acid ; 17-beta-(1-Methyl-3-carboxypropyl)ethiocholan-3-alpha-ol ; 17beta-(1-Methyl-3-carboxypropyl)etiocholan-3alpha-ol ; 3-Hydroxycholan-24-oic acid ; 3-alpha-Hydroxy-5-beta-cholanic acid ; 3-alpha-Hydroxycholanic acid ; 3alpha-Hydroxy-5beta-cholan-24-oic acid ; 3alpha-Hydroxy-5beta-cholanic acid ; 3alpha-Hydroxycholanic acid ; 4-10-00-00785 (Beilstein Handbook Reference) ; 5-beta-Cholanic acid, 3-alpha-hydroxy- ; 5beta-Cholan-24-oic acid, 3alpha-hydroxy- ; BRN 3217757 ; CCRIS 363 ; Cholan-24-oic acid, 3-hydroxy-, (3alpha,5beta)- ; EINECS 207-099-1 ; HSDB 4113 and so on.
Molecular Formula: C24H40O3
Molecular Weight: 376.57
EINECS: 207-099-1
ACD/LogP: 6.71 
ACD/LogD (pH 5.5): 5.89 
ACD/LogD (pH 7.4): 4.09 
ACD/BCF (pH 5.5): 11264.65 
ACD/BCF (pH 7.4): 179.98 
ACD/KOC (pH 5.5): 16237.34 
ACD/KOC (pH 7.4): 259.43 
H bond acceptors: 3 
H bond donors: 2 
Freely Rotating Bonds: 5  
Index of Refraction: 1.528 
Molar Refractivity: 108.05 cm3 
Molar Volume: 350.8 cm3 
Surface Tension: 41.5 dyne/cm 
Density: 1.073 g/cm3 
Flash Point: 276.9°C 
Enthalpy of Vaporization: 90.01 kJ/mol 
Boiling Point: 511°C at 760 mmHg 
Vapour Pressure: 1.4E-12 mmHg at 25°C
The appearance of  Lithocholic acid (CAS NO.434-13-9) is white to off-white powder and insoluble in water. 
The molecular structure of  Lithocholic acid with CAS NO.of 434-13-9:

Lithocholic acid Toxicity Data With Reference

1.    

sln-smc 100 mg/L

    CRNGDP    Carcinogenesis. 5 (1984),447.
2.    

dnd-mus:oth 2500 µmol/L

    CBINA8    Chemico-Biological Interactions. 52 (1985),311.
3.    

orl-rat TDLo:16 g/kg (female 0-19D post):REP

    TJADAB    Teratology, A Journal of Abnormal Development. 43 (1991),355.
4.    

orl-mus LD50:3900 mg/kg

    NCILB*    Progress Report for Contract No. NIH-NCI-E-C-72-3252, Submitted to the National Cancer Institute by Litton Bionetics, Inc. (Bethesda, MD) NIH-NCI-E-C-72-3252 .

Lithocholic acid Consensus Reports

NCI Carcinogenesis Bioassay (gavage); No Evidence: mouse, rat NCITR*    National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-175 ,1979. . EPA Genetic Toxicology Program.

Lithocholic acid Safety Profile

Moderately toxic by ingestion. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
Safety Statements:  22-24/25 
S22:Do not breathe dust. 
S24/25:Avoid contact with skin and eyes.
WGK Germany:  2
RTECS:  FZ2275000

Lithocholic acid Specification

1.Treatment of  Lithocholic acid with CAS NO.of  434-13-9 in Wastewater :
Total removal:92.81  percent
Total biodegradation:0.77  percent
Total sludge adsorption:92.04  percent
Total to Air:0.00  percent
(using 10000 hr Bio P,A,S)
2.Handling and Storage
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Avoid ingestion and inhalation. 
Storage: Store in a cool, dry place. Store in a tightly closed container.
3.Fire Fighting Measures
General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH(approved or equivalent), and full protective gear. 
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.  

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