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69427-41-4

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Basic Information
CAS No.: 69427-41-4
Name: 13-cis-Etretinate
Article Data: 1
Molecular Structure:
Molecular Structure of 69427-41-4 (13-cis-Etretinate)
Formula: C23H30O3
Molecular Weight: 354.489
Synonyms: 13-cis-Etretinate;Ro 13-7837;
Density: 1.006g/cm3
Boiling Point: 506.4°Cat760mmHg
Flash Point: 219.4°C
Safety: Low toxicity by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 35.53000
LogP: 5.64550
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    ETHYL (13-cis)-9-(4-METHOXY-2,3,6-TRIMETHYLPHENYL)-3,7-DIMETHYL-2,4,6,8-NONATETRAENOATE

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  • 13-cis-Etretinate

  • Casno:

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    13-cis-Etretinate

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Chemistry

IUPAC Name: ethyl (2Z,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate 
Empirical Formula: C23H30O3
Molecular Weight: 354.4825g/mol 
Index of Refraction: 1.544
Molar Refractivity: 111.25 cm3
Molar Volume: 352.2 cm3
Polarizability: 44.1×10-24cm3
Surface Tension: 34.9 dyne/cm
Density: 1.006 g/cm3
Flash Point: 219.4 °C
Enthalpy of Vaporization: 77.63 kJ/mol
Boiling Point: 506.4 °C at 760 mmHg
Vapour Pressure: 2.22E-10 mmHg at 25°C
Canonical SMILES: CCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C(=C(C=C1C)OC)C)C
Isomeric SMILES: CCOC(=O)/C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C(=C(C=C1C)OC)C)C
InChI: InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14-
InChIKey: HQMNCQVAMBCHCO-RAZVQKLASA-N
Structure of Ethyl (13-cis)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate (CAS NO.69427-41-4):

Toxicity Data With Reference

1.    

orl-rat LD50:>4 g/kg

     YACHDS    Yakuri to Chiryo. Pharmacology and Therapeutics. 10 (1982),5033.

Safety Profile

Low toxicity by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

  Ethyl (13-cis)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate , its cas register number is 69427-41-4. It also can be called 13-cis-Etretinate ;  Ro 13-7837 ; 2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-
trimethylphenyl)-3,7-dimethyl-, ethyl ester, (Z,E,E,E)- .