Basic information
- CAS
52774-45-5- Standard SMILES
CC(=O)OC1CCCCN(C)C1- InChIKey
HDCWURBOMBHSRI-UHFFFAOYSA-N- Molecular formula
- C9H17NO2
- Average molar mass
- 171.24 g/mol
- Monoisotopic mass
- 171.12592879
Names & identifiers
- Preferred name
- 1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester)
- IUPAC
- (1-methylazepan-3-yl) acetate
Names & synonyms
52774-45-51H-AZEPIN-3-OL, HEXAHYDRO-1-METHYL-, ACETATE (ester)RefChem:10577801-Methyl-3-acetoxyhexahydroazepineBRN 1449037Hexahydro-1-methyl-1H-azepin-3-ol acetate (ester)1-Methylazepan-3-yl acetate5-21-01-00096 (Beilstein Handbook Reference)DTXSID80967223
Database identifiers
- CAS
52774-45-5- PubChem CID
- 40522
- DTXSID
DTXSID80967223
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 159
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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