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

• ChemBase ID: 138868
• Molecular Formular: C6H10O3
• Molecular Mass: 131.13445484
• Monoisotopic Mass: 131.06634902
• SMILES: CC1(CCO[13C](=O)C1)O
• Canonical SMILES: O=[13C]1OCCC(C1)(C)O
• InChI: InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/i5+1
• InChIKey: JYVXNLLUYHCIIH-HOSYLAQJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73834-54-5
• MDL Number: MFCD00084026
• PubChem SID: 24872751; 162233119
• PubChem CID: 71310188

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
• Storage Temperature: 2-8°C

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 - 492469

Packaging
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.