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| CAS No.: | 71441-09-3 |
|---|---|
| Name: | ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoic acid |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C26H32 O2 |
| Molecular Weight: | 376.539 |
| Synonyms: | Benzoicacid, 4-[(1E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl]-,ethyl ester (9CI); Benzoic acid,4-[2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl]-,ethyl ester, (E)-; Arotinoid; Arotinoid ethyl ester; Ro 13-6298 |
| Density: | 1.016g/cm3 |
| Boiling Point: | 482.2°C at 760 mmHg |
| Flash Point: | 172.2°C |
| Safety: | An experimental teratogen. Other experimental reproductive effects. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes. |
| PSA: | 26.30000 |
| LogP: | 6.77280 |
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Chemistry
Molecule structure of Arotinoid ethyl ester (CAS NO.71441-09-3):
IUPAC Name: Ethyl 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
Molecular Weight: 376.53108 g/mol
Molecular Formula: C26H32O2
Density: 1.016 g/cm3
Boiling Point: 482.2 °C at 760 mmHg
Flash Point: 172.2 °C
Index of Refraction: 1.553
Molar Refractivity: 118.75 cm3
Molar Volume: 370.5 cm3
Polarizability: 47.07×10-24 cm3
Surface Tension: 37.8 dyne/cm
Enthalpy of Vaporization: 74.71 kJ/mol
Vapour Pressure: 1.86E-09 mmHg at 25 °C
XLogP3-AA: 8.2
H-Bond Acceptor: 2
Rotatable Bond Count: 5
Exact Mass: 376.24023
MonoIsotopic Mass: 376.24023
Topological Polar Surface Area: 26.3
Heavy Atom Count: 28
Complexity: 577
Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)C=C(C)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C
Isomeric SMILES: CCOC(=O)C1=CC=C(C=C1)/C=C(\C)/C2=CC3=C(C=C2)C(CCC3(C)C)(C)C
InChI: InChI=1S/C26H32O2/c1-7-28-24(27)20-10-8-19(9-11-20)16-18(2)21-12-13-22-23(17-21)26(5,6)15-14-25(22,3)4/h8-13,16-17H,7,14-15H2,1-6H3/b18-16+
InChIKey of Arotinoid ethyl ester (CAS NO.71441-09-3): NULUAKSYPPSJCO-FBMGVBCBSA-N
Toxicity Data With Reference
| 1. | dns-mus-skn 400 nmol/kg | CNREA8 Cancer Research. 43 (1983),5174. |
Safety Profile
An experimental teratogen. Other experimental reproductive effects. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
Specification
Arotinoid ethyl ester (CAS NO.71441-09-3) is also named as BRN 2014282 ; CCRIS 5450 ; Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate ; Ro 13-6298 ; Benzoic acid, p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)-, ethyl ester .