4-hydroxy-4-(2H3)methyloxan-2-one

• ChemBase ID: 135325
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: CC1(CCOC(=O)C1)O
• Canonical SMILES: O=C1OCCC(C1)(C)O
• InChI: InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3
• InChIKey: JYVXNLLUYHCIIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(^2H₃)methyloxan-2-one
• IUPAC Traditional name: 4-hydroxy-4-(^2H₃)methyloxan-2-one
• Synonyms: DL-Mevalonic-methyl-d3 lactone; Mevalonolactone-(methyl-d3); Tetrahydro-4-hydroxy-4-(methyl-d3)-2H-pyran-2-one; D,L-β-Hydroxy-β-(methyl-d3)-δ-valerolactone; DL-Mevalonolactone-d3; Mevalonic Lactone-d3; Mevalonolactone-d3; NSC 90804-d3; D,L-Mevalonic Acid Lactone-d3; DL-甲瓦龙酸-甲基-d3 内酯; 甲瓦龙酸内酯-甲基-d3

Database IDs

• CAS Number: 61219-76-9
• MDL Number: MFCD00190488
• PubChem SID: 162229599
• PubChem CID: 12309302

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

• Solubility: Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil
• Melting Point: 25-26°C; 28 °C(lit.)
• Boiling Point: 150 °C/5 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Mass Shift: M+3

Safety Information

• Storage Condition: -20°C Freezer
• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 133.14 by atom % calculation
• Empirical Formula (Hill Notation): C6D3H7O3

DETAILS

Sigma Aldrich - 616699

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.

Toronto Research Chemicals - M339027

A labelled metabolite from endophytes of the medicinal plant Erythrina crista-galli.

REFERENCES

• Stadler, M., et al.: Planta Med., 60, 128 (1994)
• Kopcke, B., et al.: Phytochemistry, 60, 709 (1994)
• Chu, M., et al.: J. Nat. Prod., 66, 1527 (1994)
• Weber, D., et al.: J. Antibiot., 57, 559 (1994)