Product Name

  • Name

    doisynolic acid

  • EINECS
  • CAS No. 482-49-5
  • Article Data8
  • CAS DataBase
  • Density 1.131g/cm3
  • Solubility
  • Melting Point
  • Formula C18H24 O3
  • Boiling Point 474.1°Cat760mmHg
  • Molecular Weight 288.387
  • Flash Point 254.6°C
  • Transport Information
  • Appearance
  • Safety Experimental reproductive effects. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes.
  • Risk Codes
  • Molecular Structure Molecular Structure of 482-49-5 (doisynolic acid)
  • Hazard Symbols
  • Synonyms 16,17-Secoestra-1,3,5(10)-trien-17-oicacid, 3-hydroxy- (8CI); 2-Phenanthrenecarboxylic acid,1-ethyl-1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-, [1S-(1a,2b,4ab,10aa)]-; 2-Phenanthrenecarboxylicacid, 1-ethyl-1,2,3,4,4a,9,10,10a-octahydroxy-7-hydroxy-2-methyl- (7CI);3-Hydroxy-16,17-secoestra-1,3,5(10)-trien-17-oic acid; Doisynolic acid;trans-Doisynolic acid
  • PSA 57.53000
  • LogP 3.94910

Doisynolic acid Chemical Properties

Molecule structure of Doisynolic acid (CAS NO.482-49-5):

IUPAC Name: 1-Ethyl-7-hydroxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid 
Molecular Weight: 288.38136 g/mol
Molecular Formula: C18H24O3 
Density: 1.131 g/cm3 
Boiling Point: 474.1 °C at 760 mmHg 
Flash Point: 254.6 °C
Index of Refraction: 1.552
Molar Refractivity: 81.46 cm3
Molar Volume: 254.9 cm3
Polarizability: 32.29×10-24 cm3
Surface Tension: 42.6 dyne/cm 
Enthalpy of Vaporization: 77.68 kJ/mol
Vapour Pressure: 8.55E-10 mmHg at 25 °C
XLogP3-AA: 4.4
H-Bond Donor: 2
H-Bond Acceptor: 3
Rotatable Bond Count: 2
Tautomer Count: 9
Exact Mass: 288.172545
MonoIsotopic Mass: 288.172545
Topological Polar Surface Area: 57.5
Heavy Atom Count: 21
Complexity: 407
Canonical SMILES: CCC1C2CCC3=C(C2CCC1(C)C(=O)O)C=CC(=C3)O
InChI: InChI=1S/C18H24O3/c1-3-16-15-6-4-11-10-12(19)5-7-13(11)14(15)8-9-18(16,2)17(20)21/h5,7,10,14-16,19H,3-4,6,8-9H2,1-2H3,(H,20,21)
InChIKey of Doisynolic acid (CAS NO.482-49-5): GEGYYIFBFKSCPK-UHFFFAOYSA-N

Doisynolic acid Toxicity Data With Reference

1.    

orl-gpg TDLo:72 mg/kg/12W-I:ETA,REP

    RSABAC    Revista de la Sociedad Argentina de Biologia. 25 (1949),215.

Doisynolic acid Safety Profile

Experimental reproductive effects. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes.

Doisynolic acid Specification

 Doisynolic acid (CAS NO.482-49-5) is also called 1-Ethyl-1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-2-phenanthrenecarboxylic acid ; 1-Ethyl-7-hydroxy-2-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2-carboxylic acid ; Acido doisynolico ; Acido doisynolico [Spanish] ; 16,17-Secoestra-1,3,5(10)-trien-17-oic acid, 3-hydroxy- 3-Hydroxy-16,17-secoestra-1,3,5(10)-trien-17-oic acid .

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