Product Name

  • Name

    ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoic acid

  • EINECS
  • CAS No. 71441-09-3
  • Article Data4
  • CAS DataBase
  • Density 1.016g/cm3
  • Solubility
  • Melting Point
  • Formula C26H32 O2
  • Boiling Point 482.2°C at 760 mmHg
  • Molecular Weight 376.539
  • Flash Point 172.2°C
  • Transport Information
  • Appearance
  • Safety An experimental teratogen. Other experimental reproductive effects. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
  • Risk Codes
  • Molecular Structure Molecular Structure of 71441-09-3 (ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoic acid)
  • Hazard Symbols
  • 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
  • PSA 26.30000
  • LogP 6.77280

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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