oxepan-2-one

• ChemBase ID: 109082
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: O=C1CCCCCO1
• Canonical SMILES: O=C1CCCCCO1
• InChI: InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2
• InChIKey: PAPBSGBWRJIAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxepan-2-one
• IUPAC Traditional name: caprolactone
• Synonyms: oxepan-2-one; epsilon-CAPROLACTONE; epsilon-Caprolactone; 2-Oxepanone; 6-Caprolactone monomer; ε-Caprolactone; epsilon-caprolactone; 6-hexanolactone; hexano-6-lactone; 1-oxa-2-oxocycloheptane; Caprolactone; 2-氧杂环庚酮; 6-己内酯; 6-己内酯单体; ε-己内酯

Database IDs

• CAS Number: 502-44-3
• EC Number: 207-938-1
• MDL Number: MFCD00003267
• Beilstein Number: 106919
• PubChem SID: 24852867; 162094737; 24854473
• PubChem CID: 10401
• CHEBI ID: 17915
• CHEMBL: 373123
• Chemspider ID: 9972
• KEGG ID: C01880
• Wikipedia Title: Caprolactone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0386887
• LogD (pH = 7.4): 1.0386887
• Log P: 1.0386887
• Molar Refractivity: 29.5101 cm^3
• Polarizability: 11.834835 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -1°C; -1.5°C; -2°C
• Boiling Point: 235-236°C; 253°C; 97-98 °C/15 mmHg(lit.)
• Flash Point: 109 °C; 109°C(228°F); 228.2 °F
• Density: 1.03 g/mL at 25 °C(lit.); 1.030 g/cm^3; 1.078; 1.08 g/ml
• Refractive Index: 1.4630; n20/D 1.463; n20/D 1.463(lit.)
• Vapor Pressure: 0.01 mmHg ( 20 °C)
• Vapor Density: 3.9 (vs air)

Safety Information

• RTECS: MO8400000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/38-41; 37/38-41
• Safety Statements: 23-26-37/39-60; 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H318-H315-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)

Product Information

• Purity: ≥99%; ≥99.0% (GC); 97%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C6H10O2

DETAILS

MP Biomedicals - 05209768

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 704067

Packaging
100, 500 g in poly bottle