1-[(dimethylamino)methyl]cyclopentane-1-carbaldehyde

• ChemBase ID: 297577
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: CN(C)CC1(CCCC1)C=O
• Canonical SMILES: O=CC1(CCCC1)CN(C)C
• InChI: InChI=1S/C9H17NO/c1-10(2)7-9(8-11)5-3-4-6-9/h8H,3-7H2,1-2H3
• InChIKey: NEHVBXDPRDUMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethylamino)methyl]cyclopentane-1-carbaldehyde
• IUPAC Traditional name: 1-[(dimethylamino)methyl]cyclopentane-1-carbaldehyde
• Synonyms: 1-(Dimethylaminomethyl)cyclopentanecarboxaldehyde; 1-(二甲基胺甲基)环戊醛

Database IDs

• CAS Number: 39943-37-8
• MDL Number: MFCD08064242
• PubChem SID: 180683108
• PubChem CID: 12610330

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9695995
• LogD (pH = 7.4): -0.4169587
• Log P: 1.2709613
• Molar Refractivity: 46.322 cm^3
• Polarizability: 18.177366 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%