1-Butanone, 1-(3-isoquinolinyl)-
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Basic information
- CAS
7661-41-8- Standard SMILES
CCCC(=O)c1cc2ccccc2cn1- InChIKey
SQGDAWQXQGUGEX-UHFFFAOYSA-N- Molecular formula
- C13H13NO
- Average molar mass
- 199.25 g/mol
- Monoisotopic mass
- 199.09971404
Names & identifiers
- Preferred name
- 1-Butanone, 1-(3-isoquinolinyl)-
- IUPAC
- 1-isoquinolin-3-ylbutan-1-one
- English name
- 3-Butyrylisoquinoline
- Molecular weight
- 0
Names & synonyms
1-(ISOQUINOLIN-3-YL)BUTAN-1-ONE7661-41-81-Butanone, 1-(3-isoquinolinyl)-1-Butanone, 1-(3-isoquinolyl)-DTXSID40342476SQGDAWQXQGUGEX-UHFFFAOYSA-N1-(3-Isoquinolinyl)-1-butanone #3-Butyrylisoquinoline1-(3-Isoquinolinyl)-1-butanone1-(Isoquinolin-3-yl)-1-butanone
Database identifiers
- CAS
7661-41-8- PubChem CID
- 582285
- DTXSID
DTXSID40342476- Nikkaji
- J117.506H
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 30 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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