434-13-9
Product Name:
LITHOCHOLIC ACID
Formula:
C24H40O3
Synonyms:
3α-Hydroxy-5β-cholan-24-oic acid;3α-Hydroxy-5β-cholanic acid;5β-Cholan-24-oic acid-3α-ol
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Hexagonal leaflets (from alcohols) or prisms (from acetic acid) or white powder. (NTP, 1992) |
|---|---|
| Color/Form | HEXAGONAL LEAFLETS FROM ALC, PRISMS FROM ACETIC ACID |
| Melting Point | 363 to 367 °F (NTP, 1992) |
| Solubility | less than 1 mg/mL at 67.5 °F (NTP, 1992) |
| Optical Rotation | SPECIFIC OPTICAL ROTATION: +33.7 DEG @ 20 °C/D (ABS ETHANOL, 1.5%); +23.3 DEG @ 19 °C/D; +32.1 DEG @ 20 °C/D |
| Decomposition | When heated to decomposition it emits acrid smoke and irritating fumes. |
| Collision Cross Section | 193.4 Ų [M+H-H2O]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Other Experimental Properties | CRYSTALS /ETHYL ESTER/ |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Flame Flammables GHS02  Skull and Crossbones Acute Toxicity GHS06  Health Hazard GHS08 |
| GHS Hazard Statements |
H225:Flammable liquids H370:Specific target organ toxicity, single exposure |
| Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P260:Do not breathe dust/fume/gas/mist/vapours/spray. P280:Wear protective gloves/protective clothing/eye protection/face protection. P403+P233:Store in a well-ventilated place. Keep container tightly closed. |
COMPUTED DESCRIPTORS
| Molecular Weight | 376.6 g/mol |
|---|---|
| XLogP3 | 6.3 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 376.29774513 g/mol |
| Monoisotopic Mass | 376.29774513 g/mol |
| Topological Polar Surface Area | 57.5 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 574 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 9 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Hexagonal leaflets (from alcohols) or prisms (from acetic acid) or white powder. (NTP, 1992)