1-(2H3)methyl(2H6)pyrrolidin-2-one

• ChemBase ID: 139791
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: C1C(=O)N(CC1)C
• Canonical SMILES: O=C1CCCN1C
• InChI: InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
• InChIKey: SECXISVLQFMRJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl(^2H₆)pyrrolidin-2-one
• IUPAC Traditional name: 1-(^2H₃)methyl(^2H₆)pyrrolidin-2-one
• Synonyms: 1-Methyl-d3-2-pyrrolidinone-d6; N-Methyl-d3-2-pyrrolidinone-d6; 1-Methyl-2-pyrrolidinone-d; 1-甲基-d3-2-吡咯烷酮-d6; N-甲基-d3-2-吡咯烷酮-d6

Database IDs

• CAS Number: 185964-60-7
• MDL Number: MFCD00148961
• PubChem SID: 24881952; 162234039
• PubChem CID: 16217555

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.35593325
• LogD (pH = 7.4): -0.35593322
• Log P: -0.35593322
• Molar Refractivity: 27.1546 cm^3
• Polarizability: 10.429774 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -24°C
• Boiling Point: 202 °C(lit.); 81-82°C/10mm
• Flash Point: 186.8 °F; 86 °C; 86°C(187°F)
• Density: 1.125 g/mL at 25 °C
• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 1
• Risk Statements: 61-36/37/38
• Safety Statements: 53-45
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335-H360D; H360-H315-H319-H335-H227
• GHS Precautionary statements: P201-P261-P305 + P351 + P338-P308 + P313; P201-P309-P310

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 108.01 by atom % calculation
• Empirical Formula (Hill Notation): C5D9NO

DETAILS

Sigma Aldrich - 615854

Packaging
1 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.