CAS No.1195-79-5,FENCHONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1195-79-5
Name:	FENCHONE
Article Data:	39

Formula:	C₁₀H₁₆O
Molecular Weight:	152.236
Synonyms:	2-Norbornanone,1,3,3-trimethyl- (6CI,8CI);(?à)-Fenchone;1,3,3-Trimethyl-2-norbornanone;1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one;1,3,3-Trimethylnorcamphor;Fenchone;NSC 122687;NSC 8896;dl-Fenchone;
EINECS:	214-804-6
Density:	0.982 g/cm³
Melting Point:	191.0-192.5℃
Boiling Point:	193.5 °C at 760 mmHg
Flash Point:	52.8 °C
Solubility:	744mg/L at 25℃
PSA:	17.07000
LogP:	2.40170

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The 1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one is an organic compound with the formula C₁₀H₁₆O. The IUPAC name of this chemical is 2,2,4-trimethylbicyclo[2.2.1]heptan-3-one. With the CAS registry number 1195-79-5, it is also named as bicyclo[2.2.1]heptan-2-one, 1,3,3-trimethyl-. The product's classification code is Skin / Eye Irritant. Besides, it is used as chemical reagent, organic intermediates, fine chemicals, research and development of pharmaceutical.

Physical properties about 1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one are: (1)ACD/LogP: 2.13; (2)ACD/LogD (pH 5.5): 2.13; (3)ACD/LogD (pH 7.4): 2.13; (4)ACD/BCF (pH 5.5): 24.39; (5)ACD/BCF (pH 7.4): 24.39; (6)ACD/KOC (pH 5.5): 342.47; (7)ACD/KOC (pH 7.4): 342.47; (8)#H bond acceptors: 1; (9)Polar Surface Area: 17.07 Å²; (10)Index of Refraction: 1.485; (11)Molar Refractivity: 44.39 cm³; (12)Molar Volume: 154.8 cm³; (13)Polarizability: 17.59×10^-24cm³; (14)Surface Tension: 31.5 dyne/cm; (15)Density: 0.982 g/cm³; (16)Flash Point: 52.8 °C; (17)Enthalpy of Vaporization: 42.97 kJ/mol; (18)Boiling Point: 193.5 °C at 760 mmHg; (19)Vapour Pressure: 0.463 mmHg at 25°C.

Preparation: this chemical can be prepared by (1R)-1,3,3-trimethyl-norbornan-2endo-ol. This reaction will need reagent K₂FeO₄and solvent benzene. The reaction time is 24 hours at ambient temperature. The yield is about 25%.

Uses of 1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one: it can be used to produce thiofenchone. It will need reagent P₄S₁₀.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1C(C)(C)C2CC1(C)CC2
(2)InChI: InChI=1/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3
(3)InChIKey: LHXDLQBQYFFVNW-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3
(5)Std. InChIKey: LHXDLQBQYFFVNW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
frog	LDLo	subcutaneous	650mg/kg (650mg/kg)	PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 50, Pg. 199, 1903.
mouse	LDLo	subcutaneous	2100mg/kg (2100mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 50, Pg. 199, 1903.