Product Name

  • Name

    Carbestrol

  • EINECS
  • CAS No. 1755-52-8
  • Density 1.081g/cm3
  • Solubility
  • Melting Point 157.5°C
  • Formula C17H22 O3
  • Boiling Point 426.1°Cat760mmHg
  • Molecular Weight 274.36
  • Flash Point 152.3°C
  • Transport Information
  • Appearance
  • Safety Human systemic effects by ingestion: anorexia, diarrhea, and nausea or vomiting. Experimental reproductive effects. When heated to decomposition it emits acrid smoke and fumes.
  • Risk Codes
  • Molecular Structure Molecular Structure of 1755-52-8 (Carbestrol)
  • Hazard Symbols
  • Synonyms 3-Cyclohexene-1-carboxylicacid, 3-ethyl-4-(p-methoxyphenyl)-2-methyl- (6CI,7CI,8CI); 3-Ethyl-4-(p-methoxyphenyl)-2-methyl-3-cyclohexene-1-carboxylicacid; Carbestrol; NSC 19962
  • PSA 46.53000
  • LogP 3.98950

Carbestrol Chemical Properties

Molecule structure of Carbestrol (CAS NO.1755-52-8) :

IUPAC Name: 3-ethyl-4-(4-methoxyphenyl)-2-methylcyclohex-3-ene-1-carboxylic acid 
Molecular Weight: 274.35478 g/mol
Molecular Formula: C17H22O3 
Density: 1.081 g/cm3 
Boiling Point: 426.1 °C at 760 mmHg 
Flash Point: 152.3 °C
Index of Refraction: 1.531
Molar Refractivity: 78.53 cm3
Molar Volume: 253.7 cm3
Polarizability: 31.13×10-24 cm3
Surface Tension: 38.4 dyne/cm 
Enthalpy of Vaporization: 71.77 kJ/mol
Vapour Pressure: 5.09E-08 mmHg at 25 °C
XLogP3-AA: 3.1
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Exact Mass: 274.156895
MonoIsotopic Mass: 274.156895
Topological Polar Surface Area: 46.5
Heavy Atom Count: 20
Complexity: 378
Canonical SMILES: CCC1=C(CCC(C1C)C(=O)O)C2=CC=C(C=C2)OC
InChI: InChI=1S/C17H22O3/c1-4-14-11(2)15(17(18)19)9-10-16(14)12-5-7-13(20-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3,(H,18,19)
InChIKey: VJKVHUZOVAWKEB-UHFFFAOYSA-N

Carbestrol Toxicity Data With Reference

1.    

orl-hmn TDLo:126 mg/kg/6 W-I:CNS,GIT

     CCROBU    Cancer Chemotherapy Reports, Part 1. 56 (1972),641.

Carbestrol Safety Profile

Human systemic effects by ingestion: anorexia, diarrhea, and nausea or vomiting. Experimental reproductive effects. When heated to decomposition it emits acrid smoke and fumes.

Carbestrol Specification

 Carbestrol (CAS NO.1755-52-8) is also called 2-Methyl-3-ethyl-4-p-methoxyphenyl-delta(sup 3)-cyclohexene carboxylic acid ; 3-Ethyl-4-(p-methoxyphenyl)-2-methyl-3-cyclohexene-1-carboxylic acid ; 4-10-00-01138 (Beilstein Handbook Reference) ; BRN 2653888 ; NSC-19962 ; ORF 2166 ; U 2911 ; 3-Cyclohexene-1-carboxylic acid, 3-ethyl-4-(4-
methoxyphenyl)-2-methyl- (9CI) ; 3-Cyclohexene-1-carboxylic acid, 3-ethyl-4-(p-methoxyphenyl)-2-methyl- . Carbestrol (CAS NO.1755-52-8) is moderate toxic. It will produce spicy stimulate smoke by heat. So the storage environment should be ventilate, low-temperature and dry.

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