1-cyclohexylpyrrolidin-2-one

• ChemBase ID: 128506
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• SMILES: O=C1N(C2CCCCC2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCCC1
• InChI: InChI=1S/C10H17NO/c12-10-7-4-8-11(10)9-5-2-1-3-6-9/h9H,1-8H2
• InChIKey: PZYDAVFRVJXFHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexylpyrrolidin-2-one
• IUPAC Traditional name: N-cyclohexyl-2-pyrrolidone
• Synonyms: 1-Cyclohexylpyrrolidin-2-one; 1-Cyclohexyl-2-pyrrolidinone; 1-Cyclohexyl-2-pyrrolidone; CHP; N-Cyclohexyl-2-pyrrolidone; N-环己基-2-吡咯烷酮; 1-环己基-2-吡咯烷酮

Database IDs

• CAS Number: 6837-24-7
• EC Number: 229-919-7
• MDL Number: MFCD00003191
• Beilstein Number: 121832
• PubChem SID: 24853888; 162222813
• PubChem CID: 81278
• Chemspider ID: 73333
• Unique Ingredient Identifier: 7IM8P1VVNM
• Wikipedia Title: N-Cyclohexyl-2-pyrrolidone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4433372
• LogD (pH = 7.4): 1.4433373
• Log P: 1.4433373
• Molar Refractivity: 48.1688 cm^3
• Polarizability: 18.897352 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless to yellow liquid
• Melting Point: 12°C; 12-15°C
• Boiling Point: 154 °C/7 mmHg(lit.); 284°C; 290-292°C
• Flash Point: 140°C(284°F); 141 °C; 145°C (293°F); 285.8 °F
• Density: 1.007; 1.007 g/cm^3; 1.007 g/mL at 25 °C(lit.)
• Refractive Index: 1.4990; n20/D 1.499(lit.)
• Vapor Pressure: 0.05 mmHg ( 25 °C)
• Viscosity: 11.5 cP

Safety Information

• RTECS: UY5748450
• European Hazard Symbols: Corrosive (C); Highly toxic (T+)
• UN Number: 2810; UN2810
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 21/22-26-37/38-41; 21/22-34
• Safety Statements: 26-36/37/39-45; 9-23-26-28-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• Main Hazard: Toxic
• GHS Hazard statements: H302 + H312-H314; H330-H302-H312-H315-H335-H318
• GHS Precautionary statements: P260-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C10H17NO

DETAILS

Sigma Aldrich - 232254

Application
useful for extractions, separations and purifications in a wide range of chemical processes.
Packaging
100 g in glass bottle