2,2-dimethyl-3-(pyrrolidin-1-yl)propanal

• ChemBase ID: 24631
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: N1(CC(C=O)(C)C)CCCC1
• Canonical SMILES: O=CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C9H17NO/c1-9(2,8-11)7-10-5-3-4-6-10/h8H,3-7H2,1-2H3
• InChIKey: HZOLQLXOHPPKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-(pyrrolidin-1-yl)propanal
• IUPAC Traditional name: 2,2-dimethyl-3-(pyrrolidin-1-yl)propanal
• Synonyms: 2,2-dimethyl-3-(1-pyrrolidinyl)propanal; 2,2-Dimethyl-3-(1-pyrrolidinyl)propanal; 2,2-Dimethyl-3-pyrrolidin-1-ylpropanal

Database IDs

• CAS Number: 296264-94-3
• MDL Number: MFCD00457349
• PubChem SID: 160987938
• PubChem CID: 3135969

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.1721804
• LogD (pH = 7.4): -1.031961
• Log P: 1.2513473
• Molar Refractivity: 46.4632 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

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H17NO

DETAILS

Sigma Aldrich - CBR00189

Other Notes
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Legal Information
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