1-octylpyrrolidin-2-one

• ChemBase ID: 146260
• Molecular Formular: C12H23NO
• Molecular Mass: 197.31712
• Monoisotopic Mass: 197.17796436
• SMILES: CCCCCCCCN1CCCC1=O
• Canonical SMILES: CCCCCCCCN1CCCC1=O
• InChI: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3
• InChIKey: WPPOGHDFAVQKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-octylpyrrolidin-2-one
• IUPAC Traditional name: 2-pyrrolidinone, 1-octyl-
• Synonyms: N-Octyl-2-pyrrolidone; 1-Octylpyrrolidin-2-one; 1-Octyl-2-pyrrolidone; 1-辛基-2-吡咯烷酮

Database IDs

• CAS Number: 2687-94-7
• EC Number: 403-700-8
• MDL Number: MFCD00074965
• Beilstein Number: 1526318
• PubChem SID: 24860036; 162240459
• PubChem CID: 3033871

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7462404
• LogD (pH = 7.4): 2.7462404
• Log P: 2.7462404
• Molar Refractivity: 59.4322 cm^3
• Polarizability: 23.312815 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -25 °C(lit.)
• Boiling Point: 170-172 °C/15 mmHg(lit.)
• Flash Point: 142 °C; 287.6 °F
• Density: 0.92 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.465(lit.); n20/D 1.466

Safety Information

• RTECS: UY5896000
• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 3267
• German water hazard class: 2
• Hazard Class: 6.1; 8
• Packing Group: 2
• Risk Statements: 34-51/53
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H411
• GHS Precautionary statements: P273-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 3267 8/PG 2

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%
• Grade: purum
• Description: non-ionic
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C12H23NO

DETAILS

Sigma Aldrich - 332186

Packaging
1 L in glass bottle
250 mL in glass bottle