3-(azepan-1-yl)-2,2-dimethylpropanal

• ChemBase ID: 17032
• Molecular Formular: C11H21NO
• Molecular Mass: 183.29054
• Monoisotopic Mass: 183.1623143
• SMILES: N1(CC(C=O)(C)C)CCCCCC1
• Canonical SMILES: O=CC(CN1CCCCCC1)(C)C
• InChI: InChI=1S/C11H21NO/c1-11(2,10-13)9-12-7-5-3-4-6-8-12/h10H,3-9H2,1-2H3
• InChIKey: GHKFJELKWCPRQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-1-yl)-2,2-dimethylpropanal
• IUPAC Traditional name: 3-(azepan-1-yl)-2,2-dimethylpropanal
• Synonyms: 3-Azepan-1-yl-2,2-dimethyl-propionaldehyde; 3-(1-azepanyl)-2,2-dimethylpropanal

Database IDs

• CAS Number: 842971-09-9
• MDL Number: MFCD05022485
• PubChem SID: 160980339
• PubChem CID: 3159034

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3188245
• LogD (pH = 7.4): -0.40367326
• Log P: 2.1404846
• Molar Refractivity: 55.6652 cm^3
• Polarizability: 21.865639 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false