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Substance Name: Bisabolol
RN: 515-69-5
UNII: 36HQN158VC
InChIKey: RGZSQWQPBWRIAQ-LSDHHAIUSA-N

Note

  • Monocyclic sesquiterpene alcohol with strong bacteriocidal effects, especilly against M. Tuberc.; isolated from seed plant Populus tacamacaha.

Molecular Formula

  • C15-H26-O

Molecular Weight

  • 222.3694
 
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Names and Synonyms

Name of Substance

  • 3-Cyclohexene-1-methanol, alpha,4-dimethyl-alpha-(4-methyl-3-pentenyl)-
  • alpha,4-Dimethyl-alpha-(4-methyl-3-pentenyl)-3-cyclohexene-1-methanol
  • Bisabolol

Synonyms

  • 6-Methyl-2-(4-methyl-3-cyclohexen-1-yl)-5-hepten-2-ol
  • alpha,4-Dimethyl-alpha-(4-methyl-3-pentenyl)-3-cyclohexene-1-methanol
  • alpha-Bisabolol
  • EINECS 208-205-9
  • EINECS 246-973-7
  • UNII-36HQN158VC

Systematic Names

  • (R*,R*)-(1)-alpha,4-Dimethyl-alpha-(4-methyl-3-pentenyl)cyclohex-3-ene-1-methanol
  • (R*,R*)-alpha,4-Dimethyl-alpha-(4-methyl-3-pentenyl)cyclohex-3-ene-1-methanol
  • 3-Cyclohexene-1-methanol, alpha,4-dimethyl-alpha-(4-methyl-3-penten-1-yl)-, (alphaR,1R)-rel-
  • 3-Cyclohexene-1-methanol, alpha,4-dimethyl-alpha-(4-methyl-3-pentenyl)-, (alphaR,1R)-rel-
  • 3-Cyclohexene-1-methanol, alpha,4-dimethyl-alpha-(4-methyl-3-pentenyl)-, (R*,R*)- (9CI)
  • 3-Cyclohexene-1-methanol, alpha,4-dimethyl-alpha-(4-methyl-3-pentenyl)-, (theta,theta)-(+/-)-
  • 5-Hepten-2-ol, 6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-

Registry Numbers

CAS Registry Number

  • 515-69-5

FDA UNII

  • 36HQN158VC

Other Registry Numbers

  • 21090-60-8
  • 25428-43-7
  • 63601-23-0
  • 67375-41-1

System Generated Number

  • 0000515695

Structure Descriptors

InChI

InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1

InChIKey

RGZSQWQPBWRIAQ-LSDHHAIUSA-N

Smiles

CC(=CCC[C@@](C)(O)[C@@H]1CCC(=CC1)C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 633mg/kg (633mg/kg) BEHAVIORAL: TREMOR

SKIN AND APPENDAGES (SKIN): HAIR: OTHER

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 International Journal of Toxicology. Vol. 18(Suppl,
rat LD50 oral > 5gm/kg (5000mg/kg)   International Journal of Toxicology. Vol. 18(Suppl,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point < 25 deg C   EXP
log P (octanol-water) 5.630 (none)   EST
Atmospheric OH Rate Constant 1.95E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.