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Home> Hot Product Listed E   > ETHYLBENZOTHIAZOLYLIDENEMETHYLPROPENYL-&
11103-57-4 structure

ETHYLBENZOTHIAZOLYLIDENEMETHYLPROPENYL-&

Iupac Name:(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CAS No.:11103-57-4
Molecular Weight:286.459
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

2-[3-(3-Ethyl-2(3H)-benzothiazolylidene)-2-methyl-1-propenyl]-3-[3-(sulfooxy)butyl]benzothiazolium hydroxide inner salt ETHYLBENZOTHIAZOLYLIDENEMETHYLPROPENYL-S ULFOOXYBUTYLBENZOTHIAZOLIUM OH ethylbenzothiazolylidenemethylpropenyl-sulfooxybu ethylbenzothiazolylidenemethylpropenylsulfooxybutylbenzoth

Inchi
InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
InChkey
FPIPGXGPPPQFEQ-OVSJKPMPSA-N
Canonical Smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
Isomers Smiles
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C
Properties
Melting Point
62-64
Refractive Index
1.641
Flash Point
°C
Safety and Handling
Risk Statements
R22;R38
Safety Statements
36/37-61-62
Transport
UN 1208 3/PG 2
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:286.459g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:5.7
  • Exact Mass:286.23
  • Monoisotopic Mass:286.23
  • Complexity:496
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:4
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADgCggAICAAAAAgCA AiBCAAAAAAAgAAAICAAAAAgIFAIAAQAAEAAAgAAIkAMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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