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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)-
1693-28-3 structure

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

Iupac Name:2-(trifluoromethyl)thioxanthen-9-one
CAS No.:1693-28-3
Molecular Weight:280.264
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/C14H7F3OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12/h1-7H
InChkey
NEWRXGDGZGIHIS-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC(=C3)C(F)(F)F
Properties
Density
1.415
Melting Point
147-151℃
Boiling Point
583.2°Cat760mmHg
Vapour
7.97E-06mmHg at 25°C
Refractive Index
1.601
HS Code
29349990
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
26-36
HazardClass
IRRITANT
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:280.264g/mol
  • Molecular Formula:C22H19N5O
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.9
  • Exact Mass:280.017
  • Monoisotopic Mass:280.017
  • Complexity:368
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:42.4A^2
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBwIYBAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGwQAAAAADASA2BAwAYAAAAiI AqBSAAACAAAkCBAIiBkAAMgIIDKgFRCAIQAggAAoiYcIiMCOEAACAAAEAAAgAAQAAAgAAAAAAAAA AA==
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