2,2-dimethyl-3-(morpholin-4-yl)propanal

• ChemBase ID: 16052
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(CC(C=O)(C)C)CCOCC1
• Canonical SMILES: O=CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C9H17NO2/c1-9(2,8-11)7-10-3-5-12-6-4-10/h8H,3-7H2,1-2H3
• InChIKey: KVOOZKISXYTWCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-(morpholin-4-yl)propanal
• IUPAC Traditional name: 2,2-dimethyl-3-(morpholin-4-yl)propanal
• Synonyms: 2,2-Dimethyl-3-morpholin-4-yl-propionaldehyde; 2,2-dimethyl-3-morpholin-4-ylpropanal; 2,2-Dimethyl-3-morpholin-4-ylpropanal

Database IDs

• CAS Number: 23588-51-4
• MDL Number: MFCD00457348
• PubChem SID: 160979359
• PubChem CID: 3141996

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1866801
• LogD (pH = 7.4): 0.366097
• Log P: 0.6270494
• Molar Refractivity: 47.9967 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 29.54 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): C9H17NO2

DETAILS

Sigma Aldrich - CBR00077

Other Notes
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Legal Information
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