3-oxo-N-(2-oxooxolan-3-yl)hexanamide

• ChemBase ID: 130744
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: CCCC(=O)CC(=O)NC1CCOC1=O
• Canonical SMILES: CCCC(=O)CC(=O)NC1CCOC1=O
• InChI: InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)
• InChIKey: YRYOXRMDHALAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-(2-oxooxolan-3-yl)hexanamide
• IUPAC Traditional name: 3-oxo-N-(2-oxooxolan-3-yl)hexanamide
• Synonyms: N-(β-Ketocaproyl)-DL-homoserine lactone; N-(3-氧代己酰)-DL-高丝氨酸内酯; N-(β-酮己酰)-DL-高丝氨酸内酯

Database IDs

• CAS Number: 76924-95-3
• MDL Number: MFCD03788849
• PubChem SID: 162225022; 24896229
• PubChem CID: 119133

CALCULATED PROPERTIES

• Acid pKa: 10.295823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28460774
• LogD (pH = 7.4): 0.28406414
• Log P: 0.28461465
• Molar Refractivity: 51.9811 cm^3
• Polarizability: 20.565758 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Grade: analytical standard
• Quality Level: ELITE