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3-Cyclohexene-1-carboxylicacid, 5-ethyl-6-methyl-4-phenyl- (7698-97-7)

Identification
Name:3-Cyclohexene-1-carboxylicacid, 5-ethyl-6-methyl-4-phenyl-
Synonyms:2-Methyl-3-ethyl-4-phenylcyclohex-4-enecarboxylicacid; 5-Ethyl-6-methyl-4-phenyl-3-cyclohexene-1-carboxylic acid; Fenestrel; ORF3858
CAS:7698-97-7
Molecular Formula: C16H20 O2
Molecular Weight: 244.36
InChI: InChI=1/C16H20O2/c1-3-13-11(2)14(16(17)18)9-10-15(13)12-7-5-4-6-8-12/h4-8,10-11,13-14H,3,9H2,1-2H3,(H,17,18)
Molecular Structure: (C16H20O2) 2-Methyl-3-ethyl-4-phenylcyclohex-4-enecarboxylicacid; 5-Ethyl-6-methyl-4-phenyl-3-cyclohexene-1-car...
Properties
Flash Point: 183.3°C
Boiling Point: 389.1°C at 760 mmHg
Density:1.054g/cm3
Refractive index:1.532
Specification:

The Fenestrel ,its cas register number is 7698-97-7. The IPUAC name about this chemicals is 5-Ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid .It has a related number is 16550-39-3 (hydrochloride salt). The index of refraction about it is 1.532, molar refractivity is 71.85 cm3 , molar volume is  231.7 cm3  and surface tension is 37.8 dyne/cm. also, it have other chemical properties, for example, the enthalpy of vaporization about this chemicals is 67.33 kJ/mol, vapour pressure is 9.44E-07 mmHg at 25°C and so on. Following are classification code about this chemicals: Estrogen ,Reproductive Effect and Tumor data.

The Fenestrel is a kind of estrogen and progesterone medicine.

This chemicals can be described computed from structure:
1) Canonical SMILES: CCC1C(C(CC=C1C2=CC=CC=C2)C(=O)O)C
2) InChI: InChI=1S/C16H20O2/c1-3-13-11(2)14(16(17)18)9-10-15(13)12-7-5-4-6-8-12/h4-8,10-11,13-14H,3,9H2,1-2H3,(H,17,18)
3) InChIKey: CLMFEXDZPBGYQQ-UHFFFAOYSA-N 

The most important thing about Fenestrel is the toxicity, following is the form:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 20mg/kg (20mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Toxicology and Applied Pharmacology. Vol. 19, Pg. 412, 1971.
mouse LD50 intraperitoneal 150mg/kg (150mg/kg)   Toxicology and Applied Pharmacology. Vol. 19, Pg. 412, 1971.
mouse LD50 oral 680mg/kg (680mg/kg)   Toxicology and Applied Pharmacology. Vol. 19, Pg. 412, 1971.
rat LD50 oral 2350mg/kg (2350mg/kg)   Toxicology and Applied Pharmacology. Vol. 19, Pg. 412, 1971.

Flash Point: 183.3°C
Safety Data
 

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