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Cas Database |
| Name |
Arotinoid ethyl ester |
EINECS | N/A |
| CAS No. | 71441-09-3 | Density | 1.016g/cm3 |
| PSA | 26.30000 | LogP | 6.77280 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C26H32 O2 | Boiling Point | 482.2°C at 760 mmHg |
| Molecular Weight | 376.539 | Flash Point | 172.2°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | An experimental teratogen. Other experimental reproductive effects. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| 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 |
Article Data | 4 |
Arotinoid ethyl ester Chemical Properties
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
Arotinoid ethyl ester Toxicity Data With Reference
| 1. | dns-mus-skn 400 nmol/kg | CNREA8 Cancer Research. 43 (1983),5174. |
Arotinoid ethyl ester Safety Profile
An experimental teratogen. Other experimental reproductive effects. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
Arotinoid ethyl ester 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 .
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