CAS No.6809-52-5,Teprenone Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	6809-52-5
Name:	Teprenone
Article Data:	26

Formula:	C₂₃H₃₈O
Molecular Weight:	330.554
Synonyms:	Selbex;Teprenona;Teprenonum;UNII-S8S8451A4O;6,10,14,18-Tetramethyl-5,9,13,17-nonadecatetraen-2-one, mixture of (5E,9E,13E) and (5Z,9E,13E) isomers;
EINECS:	614-276-0
Density:	0.872 g/cm³
Boiling Point:	442.2 °C at 760 mmHg
Flash Point:	168 °C
Solubility:	Yellow liquid
Hazard Symbols:	Xi
Risk Codes:	R36/37/38
PSA:	17.07000
LogP:	7.89140

Raw Materials

105-45-3

Downstream Products

1182-68-9

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Specification

The Teprenone with CAS registry number of 6809-52-5 is also known as 5,9,13,17-Nonadecatetraen-2-one, 6,10,14,18-tetramethyl-. The IUPAC name is (5E,9E,13E)-6,10,14,18-Tetramethylnonadeca-5,9,13,17-tetraen-2-one. In addition, the formula is C₂₃H₃₈O and the molecular weight is 330.55. What's more, this chemical is a yellow liquid and used as a pharmaceutical drug used for the treatment of gastric ulcers.

Physical properties about Teprenone are: (1)ACD/LogP: 8.20; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.2; (4)ACD/LogD (pH 7.4): 8.2; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 687326.31; (8)ACD/KOC (pH 7.4): 687326.31; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 12; (11)Index of Refraction: 1.483; (12)Molar Refractivity: 108.23 cm³; (13)Molar Volume: 378.9 cm³; (14)Surface Tension: 29.8 dyne/cm; (15)Density: 0.872 g/cm³; (16)Flash Point: 168 °C; (17)Enthalpy of Vaporization: 69.96 kJ/mol; (18)Boiling Point: 442.2 °C at 760 mmHg; (19)Vapour Pressure: 5.12E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(=CCCC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C)C
2. Isomeric SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)/C)C
3. InChI: InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17+
4. InChIKey: HUCXKZBETONXFO-NJFMWZAGSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
dog	LD50	oral	> 1gm/kg (1000mg/kg)	Drugs in Japan Vol. -, Pg. 703, 1990.
mouse	LD50	intramuscular	> 5gm/kg (5000mg/kg)	Drugs in Japan Vol. -, Pg. 703, 1990.
mouse	LD50	intraperitoneal	3750mg/kg (3750mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 16, Pg. 357, 1985.
mouse	LD50	subcutaneous	> 10gm/kg (10000mg/kg)	Drugs in Japan Vol. -, Pg. 703, 1990.
rat	LD50	intramuscular	> 5gm/kg (5000mg/kg)	Drugs in Japan Vol. -, Pg. 703, 1990.
rat	LD50	oral	> 15gm/kg (15000mg/kg)	Drugs in Japan Vol. -, Pg. 703, 1990.
rat	LD50	subcutaneous	> 10gm/kg (10000mg/kg)	Drugs in Japan Vol. -, Pg. 703, 1990.
rat	LDLo	intraperitoneal	3500mg/kg (3500mg/kg)	Drugs in Japan Vol. -, Pg. 703, 1990.