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Basic Information
CAS No.: 641-81-6
Name: APOCHOLIC ACID
Molecular Structure:
Molecular Structure of 641-81-6 (APOCHOLIC ACID)
Formula: C24H38 O4
Molecular Weight: 390.62
Synonyms: 5b-Chol-8(14)-en-24-oic acid, 3a,12a-dihydroxy- (8CI); 5b-Chol-8(14)-enic acid, 3a,12a-dihydroxy- (6CI,7CI); 3a,12a-Dihydroxy-5b-chol-8(14)-en-24-oic acid;Apocholic acid; NSC 18170; NSC 31615
Density: 1.17g/cm3
Melting Point: 175-176 °C(lit.)
Boiling Point: 560.5°C at 760 mmHg
Flash Point: 306.8°C
Solubility: 0.8g/L(15 oC)
Safety: Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 77.76000
LogP: 4.54210
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Chemistry

Molecule structure of Apocholic acid (CAS NO.641-81-6):

IUPAC Name: 4-(3,12-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 
Molecular Weight: 390.55612 g/mol
Molecular Formula: C24H38O4 
Density: 1.17 g/cm3 
Melting Point: 175-176 °C(lit.)
Boiling Point: 560.5 °C at 760 mmHg 
Flash Point: 306.8 °C
Index of Refraction: 1.567
Molar Refractivity: 109.06 cm3
Molar Volume: 333.6 cm3
Polarizability: 43.23×10-24 cm3
Surface Tension: 50.6 dyne/cm 
Enthalpy of Vaporization: 96.87 kJ/mol
Vapour Pressure: 6.75E-15 mmHg at 25 °C
XLogP3-AA: 3.5
H-Bond Donor: 3
H-Bond Acceptor: 4
Rotatable Bond Count: 4
Exact Mass: 390.27701
MonoIsotopic Mass: 390.27701
Topological Polar Surface Area: 77.8
Heavy Atom Count: 28
Canonical SMILES: CC(CCC(=O)O)C1CCC2=C3CCC4CC(CCC4(C3CC(C12C)O)C)O
InChI: InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)
InChIKey of Apocholic acid (CAS NO.641-81-6): XWJTYEGVQBFZHI-UHFFFAOYSA-N

Safety Profile

WGK Germany: 3
RTECS: FZ5075000
Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 Apocholic acid (CAS NO.641-81-6) is also named as 3-alpha,12-alpha-Dihydroxy-5-beta-chol-8(14)-en-24-oic acid ; 3alpha,12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic acid ; 4-10-00-01817 (Beilstein Handbook Reference) ; BRN 3222755 ; NSC 18170 ; NSC 31615 ; 5-beta-Chol-8(14)-en-24-oic acid, 3-alpha,12-alpha-dihydroxy- ; 5beta-Chol-8(14)-en-24-oic acid, 3alpha,12alpha-dihydroxy- (8CI) ; Chol-8(14)-en-24-oic acid, 3,12-dihydroxy-, (3-alpha,5-beta,12-alpha)- (9CI) . Apocholic acid (CAS NO.641-81-6) is moderate toxic. It is flammable. It will produce stimulate smoke when buring. So the storage environment should be ventilate, low-temperature and dry.