1,5-dimethylpyrrolidin-2-one

• ChemBase ID: 150491
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: CC1CCC(=O)N1C
• Canonical SMILES: CC1CCC(=O)N1C
• InChI: InChI=1S/C6H11NO/c1-5-3-4-6(8)7(5)2/h5H,3-4H2,1-2H3
• InChIKey: FILVIKOEJGORQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethylpyrrolidin-2-one
• IUPAC Traditional name: 2-pyrrolidinone, 1,5-dimethyl-
• Synonyms: 1,5-Dimethyl-2-pyrrolidinone; 1,5-二甲基-2-吡咯烷酮

Database IDs

• CAS Number: 5075-92-3
• EC Number: 225-783-8
• MDL Number: MFCD00003194
• PubChem SID: 162244652; 24893277
• PubChem CID: 101194

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.060641587
• LogD (pH = 7.4): 0.060641788
• Log P: 0.06064179
• Molar Refractivity: 31.5734 cm^3
• Polarizability: 12.265093 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 215-217 °C/743 mmHg(lit.)
• Flash Point: 192.2 °F; 89 °C
• Density: 0.982 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.465(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H11NO

DETAILS

Sigma Aldrich - D184101

Packaging
10, 50 g in glass bottle