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Benzeneethanamine, N-(4-methoxyphenyl)-b-methylene- structure
Benzeneethanamine, N-(4-methoxyphenyl)-b-methylene- structure

Benzeneethanamine, N-(4-methoxyphenyl)-b-methylene-

Iupac Name:5-pentyloxolan-2-one
CAS No.:104-61-0
Molecular Weight:156.22214
1. Names and Identifiers
1.1 Name
Benzeneethanamine, N-(4-methoxyphenyl)-b-methylene-
1.2 CAS No.
104-61-0
1.3 CID
7710
1.4 Molecular Formula
C16H12CLN3OS (isomer)
1.5 Inchi
InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3
1.6 InChkey
OALYTRUKMRCXNH-UHFFFAOYSA-N
1.7 Canonical Smiles
CCCCCC1CCC(=O)O1
1.8 Isomers Smiles
CCCCCC1CCC(=O)O1
2. 3D Conformer
3. Properties
3.1 Vapour
0.00858mmHg at 25°C
3.2 Refractive Index
1.446-1450
4. Safety and Handling
4.1 Safety Statements
S22;S24/25
5. 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

6. Computational chemical data
  • Molecular Weight:156.22214g/mol
  • Molecular Formula:C16H12CLN3OS
  • XLogP3-AA:2.2
  • Exact Mass:156.11503
  • Monoisotopic Mass:156.11503
  • Complexity:132
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:11
  • 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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