Home > Name List By b > Bicyclo[3.1.0]hexan-3-one,4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-

CAS No 546-80-5 , Bicyclo[3.1.0]hexan-3-one,4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-

  • Name: Bicyclo[3.1.0]hexan-3-one,4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-
  • Synonyms: Thujone;3-Thujanone,(1S,4R,5R)-(-)- (8CI); NSC 93742; Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-,[1S-(1a,4a,5a)]-; Thujon;Bicyclo[3.1.0]hexan-3-one,4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-; (-)-a-Thujone; (-)-Thujone; a-Thujone;
  • CAS Registry Number:
  • Transport: UN 2810 6.1/PG 3
  • Refractive index: n20/D 1.450
  • Safety Statements: Poison by intravenous, intraperitoneal, and subcutaneous routes. Moderately toxic by ingestion. Serious physiological consequences from abuse of absinthe (mainly in France) led to its abolition in 1915. Wormwood is still used in concentrations of less than 10 ppm in flavored wines. Thujone at 30 mg/kg causes convulsions associated with lesions of the cerebral cortex. Little is known of thujone metabolism. Both forms occur in wormwood oil, oak moss. The α form is major constituent of cedar leaf oil or oil of thuja, sage. The β form occurs in tansy, yarrow. When heated to decomposition it emits acrid smoke and irritating fumes.
  • Hazard Symbols: Toxic by ingestion.
  • EINECS: 208-912-2
  • Molecular Weight: 152.26
  • InChI: InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
  • Risk Statements: 22
  • Molecular Formula: C10H16 O
  • Molecular Structure:CAS No:546-80-5 Bicyclo[3.1.0]hexan-3-one,4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-

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1/1
References of Bicyclo[3.1.0]hexan-3-one,4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-
Title: Thujone
CAS Name: 4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one
Synonyms: 3-thujanone
Molecular Formula: C10H16O
Molecular Weight: 152.23
Percent Composition: C 78.90%, H 10.59%, O 10.51%
Literature References: A constituent of many essential oils; present in thuja, etc. Equilibrium mixture contains 33% a-thujone and 67% b-thujone: Eastman, Winn, J. Am. Chem. Soc. 82, 5908 (1960). a- and b-Thujones differ only in the stereochemistry of the 4-methyl group. Conformation: Hach et al., Tetrahedron Lett. 1970, 3175. Chemistry: J. P. Kutney et al., Bioorg. Chem. 7, 289 (1978); eidem, Can. J. Chem. 57, 3145 (1979); 58, 2641 (1980). Toxicity study: K. C. Rice, R. S. Wilson, J. Med. Chem. 19, 1054 (l976). Review: J. L. Simonsen, The Terpenes vol. II (University Press, Cambridge, 1949) pp 32-52.
Properties: Colorless or almost colorless liquid. uv max (isooctane): 300 nm (e 23). Practically insol in water. Sol in alc and many other organic solvents. LD50 s.c. in mice: 134.2 mg/kg (Rice, Wilson).
Absorption maximum: uv max (isooctane): 300 nm (e 23)
Toxicity data: LD50 s.c. in mice: 134.2 mg/kg (Rice, Wilson)
 
Derivative Type: a-Thujone
CAS Registry Number: 546-80-5
Synonyms: (1S,4R,5R)-(-)-3-Thujanone
Properties: bp17 83.8-84.1°. d425 0.9109. nD15 1.4490. [a]D20 -19.2°. LD50 s.c. in mice: 87.5 mg/kg (Rice, Wilson).
Boiling point: bp17 83.8-84.1°
Optical Rotation: [a]D20 -19.2°
Index of refraction: nD15 1.4490
Density: d425 0.9109
Toxicity data: LD50 s.c. in mice: 87.5 mg/kg (Rice, Wilson)
 
Derivative Type: b-Thujone
CAS Registry Number: 471-15-8
Synonyms: d-Isothujone; (1S,4S,5R)-(+)-3-thujanone
Properties: bp17 85.7-86.2°. d425 0.9135. nD25 1.4500. [a]D15 +72.5°. LD50 s.c. in mice: 442.2 mg/kg (Rice, Wilson).
Boiling point: bp17 85.7-86.2°
Optical Rotation: [a]D15 +72.5°
Index of refraction: nD25 1.4500
Density: d425 0.9135
Toxicity data: LD50 s.c. in mice: 442.2 mg/kg (Rice, Wilson)
 
CAUTION: Ingestion may cause convulsions.