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Home> Hot Product Listed M   > MCULE-1197916587
3461-39-0 structure

MCULE-1197916587

Iupac Name:methyl 3-phenylbutanoate
CAS No.:3461-39-0
Molecular Weight:178.231
Molecular Formula:C19H24FN5O (isomer)
Names and Identifiers
Synonyms

MOLPORT-019-643-311 n-methyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide Z111454170 ZINC48441566

Inchi
InChI=1S/C11H14O2/c1-9(8-11(12)13-2)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChkey
DSWKGCIHFICHAC-UHFFFAOYSA-N
Canonical Smiles
CC(CC(=O)OC)C1=CC=CC=C1
Properties
Refractive Index
1.496
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:178.231g/mol
  • Molecular Formula:C19H24FN5O
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.5
  • Exact Mass:178.099
  • Monoisotopic Mass:178.099
  • Complexity:160
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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