6-propyloxan-2-one

• ChemBase ID: 302383
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CCCC1CCCC(=O)O1
• Canonical SMILES: CCCC1CCCC(=O)O1
• InChI: InChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3
• InChIKey: FYTRVXSHONWYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-propyloxan-2-one
• IUPAC Traditional name: 6-propyloxan-2-one
• Synonyms: 5-Hydroxyoctanoic acid lactone; delta-Octalactone; delta-Octanolactone; δ-辛醇内酯

Database IDs

• CAS Number: 698-76-0
• EC Number: 211-820-5
• MDL Number: MFCD00144051
• Beilstein Number: 111515

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9777861
• LogD (pH = 7.4): 1.9777861
• Log P: 1.9777861
• Molar Refractivity: 38.4529 cm^3
• Polarizability: 15.5047455 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -14°C
• Boiling Point: 238°C
• Flash Point: 125°C(257°F)
• Density: 1.002
• Refractive Index: 1.4550

Safety Information

• RTECS: UQ1355500
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%