4-hydroxy-4-methyl(2,3-13C2)oxan-2-one

• ChemBase ID: 150737
• Molecular Formular: C6H10O3
• Molecular Mass: 132.12710968
• Monoisotopic Mass: 132.06970386
• SMILES: CC1(CCO[13C](=O)[13CH2]1)O
• Canonical SMILES: O=[13C]1OCCC([13CH2]1)(C)O
• InChI: InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/i4+1,5+1
• InChIKey: JYVXNLLUYHCIIH-MQIHXRCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-methyl(2,3-^1^3C₂)oxan-2-one
• IUPAC Traditional name: 4-hydroxy-4-methyl(2,3-^1^3C₂)oxan-2-one
• Synonyms: DL-Mevalonic-1,2-13C2 lactone; Mevalonolactone-1,2-13C2; DL-甲瓦龙酸-1,2-13C2 内酯; 甲瓦龙酸内酯-1,2-13C2

Database IDs

• CAS Number: 287111-36-8
• MDL Number: MFCD00084029
• PubChem SID: 24872750; 162244898
• PubChem CID: 66995410

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+5

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 132.13 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C4H10O3

DETAILS

Sigma Aldrich - 492450

Packaging
500 mg in ampule
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.