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Home> Encyclopedia > Hot Product Listed 6   > 6H-3a,6-Epoxyazulen-6-ol,octahydro-3-methyl-8-methylene-5-(1-methylethylidene)-, (3S,3aS,6R,8aS)-
26878-41-1 structure

6H-3a,6-Epoxyazulen-6-ol,octahydro-3-methyl-8-methylene-5-(1-methylethylidene)-, (3S,3aS,6R,8aS)-

Iupac Name:2-(diethylamino)ethyl 3-methyl-2-phenylpentanoate
CAS No.:26878-41-1
Molecular Weight:291.435
Molecular Formula:C22H19N5O (isomer)
Names and Identifiers
Synonyms

(+)-Isocurcumenol 5b-Guaia-7(11),10(14)-dien-8a-ol, 5,8-epoxy-, (+)- (8CI) 6H-3a,6-Epoxyazulen-6-ol,octahydro-3-methyl-8-methylene-5-(1-methylethylidene)-, [3S-(3a,3aa,6a,8ab)]- Isocurcumenol Isocurcumenol, (+)- isourecumenol

Inchi
InChI=1S/C18H29NO2/c1-5-15(4)17(16-11-9-8-10-12-16)18(20)21-14-13-19(6-2)7-3/h8-12,15,17H,5-7,13-14H2,1-4H3
InChkey
LKQUJKDIEHGPLY-UHFFFAOYSA-N
Canonical Smiles
CCC(C)C(C1=CC=CC=C1)C(=O)OCCN(CC)CC
Properties
Density
1.415
Boiling Point
583.2°Cat760mmHg
Vapour
8.62E-06mmHg at 25°C
Refractive Index
1.497
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:291.435g/mol
  • Molecular Formula:C22H19N5O
  • Compound Is Canonicalized:True
  • Exact Mass:291.22
  • Monoisotopic Mass:291.22
  • Complexity:283
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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