(6R)-6-methyloxan-2-one

• ChemBase ID: 139251
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C[C@@H]1CCCC(=O)O1
• Canonical SMILES: C[C@@H]1CCCC(=O)O1
• InChI: InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3/t5-/m1/s1
• InChIKey: RZTOWFMDBDPERY-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-6-methyloxan-2-one
• IUPAC Traditional name: (6R)-6-methyloxan-2-one
• Synonyms: (R)-6-Methyltetrahydro-2H-pyran-2-one; (R)-δ-Methyl-δ-valerolactone; (R)-5-Hexanolide; (R)-δ-甲基-δ-戊内酯; (R)-6-甲基四氢-2H-吡喃-2-酮

Database IDs

• CAS Number: 43112-32-9
• MDL Number: MFCD01863071
• Beilstein Number: 5241702
• PubChem SID: 24889773; 162233499
• PubChem CID: 642771

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.010695
• LogD (pH = 7.4): 1.010695
• Log P: 1.010695
• Molar Refractivity: 29.3279 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

• Optical Rotation: [α]20/D +29.5±2°, c = 1% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C6H10O2

DETAILS

Sigma Aldrich - 94154

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 94154.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.