4-hydroxy-4-methyl(3-13C)oxan-2-one

• ChemBase ID: 145609
• Molecular Formular: C6H10O3
• Molecular Mass: 131.13445484
• Monoisotopic Mass: 131.06634902
• SMILES: CC1(CCOC(=O)[13CH2]1)O
• Canonical SMILES: O=C1OCCC([13CH2]1)(C)O
• InChI: InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/i4+1
• InChIKey: JYVXNLLUYHCIIH-AZXPZELESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-methyl(3-^1^3C)oxan-2-one
• IUPAC Traditional name: 4-hydroxy-4-methyl(3-^1^3C)oxan-2-one
• Synonyms: DL-Mevalonic-2-13C lactone; Mevalonolactone-2-13C; DL-甲瓦龙酸-2-13C 内酯; 甲瓦龙酸内酯-2-13C

Database IDs

• CAS Number: 53771-22-5
• MDL Number: MFCD00084027
• PubChem SID: 24872186; 162239814
• PubChem CID: 12309287

CALCULATED PROPERTIES

• Acid pKa: 14.71489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.42890844
• LogD (pH = 7.4): -0.42890847
• Log P: -0.42890844
• Molar Refractivity: 31.0192 cm^3
• Polarizability: 12.506425 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28 °C(lit.)
• Boiling Point: 150 °C/5 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Refractive Index: n20/D 1.473(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 131.13 by atom % calculation
• Empirical Formula (Hill Notation): 13CC5H10O3

DETAILS

Sigma Aldrich - 486604

Packaging
100 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.