1-dodecylpyrrolidin-2-one

• ChemBase ID: 146722
• Molecular Formular: C16H31NO
• Molecular Mass: 253.42344
• Monoisotopic Mass: 253.24056462
• SMILES: CCCCCCCCCCCCN1CCCC1=O
• Canonical SMILES: CCCCCCCCCCCCN1CCCC1=O
• InChI: InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(17)18/h2-15H2,1H3
• InChIKey: NJPQAIBZIHNJDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-dodecylpyrrolidin-2-one
• IUPAC Traditional name: 1-lauryl-2-pyrrolidone
• Synonyms: 1-Dodecyl-2-pyrrolidinone; 1-十二烷基-2-吡咯烷酮

Database IDs

• CAS Number: 2687-96-9
• EC Number: 403-730-1
• MDL Number: MFCD00075066
• PubChem SID: 162240914; 24860339
• PubChem CID: 62459

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5245147
• LogD (pH = 7.4): 4.524515
• Log P: 4.524515
• Molar Refractivity: 77.8362 cm^3
• Polarizability: 30.690931 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 202-205 °C/11 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.89 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.466(lit.)

Safety Information

• RTECS: UY5768000
• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 3267
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34-43-50/53
• Safety Statements: 26-36/37/39-45-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310-P501
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 3

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C16H31NO

DETAILS

Sigma Aldrich - 335673

Packaging
1 L in glass bottle
250 mL in glass bottle