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Home> Encyclopedia > Hot Product Listed 5   > 5,1,7-(Epidioxymetheno)-1H-benzocycloheptene,2,4a,5,6,7,8,9,9a-octahydro-4,7,8,10-tetramethyl-,(1R,4...
94-30-4 structure

5,1,7-(Epidioxymetheno)-1H-benzocycloheptene,2,4a,5,6,7,8,9,9a-octahydro-4,7,8,10-tetramethyl-,(1R,4aR,5R,7S,8S,9aS,10R)-rel-(-)- (9CI)

Iupac Name:ethyl 4-methoxybenzoate
CAS No.:94-30-4
EINECS(EC#): 278-494-4
Molecular Weight:180.203
Molecular Formula:C28H22O4 (isomer)
Names and Identifiers
Synonyms

5,1,7-(Epidioxymetheno)-1H-benzocycloheptene,2,4a,5,6,7,8,9,9a-octahydro-4,7,8,10-tetramethyl-, (1a,4ab,5a,7a,8b,9ab,10R*)-(-)- Contrunculin B

Inchi
InChI=1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3
InChkey
FHUODBDRWMIBQP-UHFFFAOYSA-N
Canonical Smiles
CCOC(=O)C1=CC=C(C=C1)OC
Properties
Density
1.17
Melting Point
7-8℃
Boiling Point
844.2°C at 760 mmHg
Refractive Index
1.524-1.526
Flash Point
165.4°C
HS Code
2918990090
Safety and Handling
Safety Statements
S24/25
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:180.203g/mol
  • Molecular Formula:C28H22O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.8
  • Exact Mass:180.079
  • Monoisotopic Mass:180.079
  • Complexity:160
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:35.5A^2
  • Heavy Atom Count:13
  • 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyDoAABACI AiDSCAACCAAkIAAIiAEGCMgMJjKENRqCMSAkwBEIqYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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