2,2,5-trimethyl-1,3-dioxane-4,6-dione

• ChemBase ID: 147509
• Molecular Formular: C7H10O4
• Molecular Mass: 158.1519
• Monoisotopic Mass: 158.0579088
• SMILES: CC1C(=O)OC(OC1=O)(C)C
• Canonical SMILES: O=C1OC(C)(C)OC(=O)C1C
• InChI: InChI=1S/C7H10O4/c1-4-5(8)10-7(2,3)11-6(4)9/h4H,1-3H3
• InChIKey: KJMCAXYHYPDRAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5-trimethyl-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 2,2,5-trimethyl-1,3-dioxane-4,6-dione
• Synonyms: 2,2,5-Trimethyl-1,3-dioxane-4,6-dione; cycl-Isopropylidene methylmalonate; Methyl Meldrum’s acid; Methylmalonic acid cyclic isopropylidene ester; 2,2,5-Trimethyl-1,3-dioxane-4,6-dione; cycl-Isopropylidene methylmalonate; 2,2,5-三甲基-1,5-二氧-4,6-二酮; 丙二酸环(亚)异丙酯; 甲基丙二酸亚异丙酯; 2,2,5-三甲基-1,5-二氧-4,6-二酮; 甲基丙二酸亚异丙酯

Database IDs

• CAS Number: 3709-18-0
• EC Number: 223-050-7
• MDL Number: MFCD00006637
• Beilstein Number: 124044
• PubChem SID: 162241697; 24852619; 24885387
• PubChem CID: 77299

CALCULATED PROPERTIES

• Acid pKa: 12.228439
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.91982865
• LogD (pH = 7.4): 0.91982234
• Log P: 0.9198287
• Molar Refractivity: 35.8051 cm^3
• Polarizability: 14.54669 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-114 °C; 111-114 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95+%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C7H10O4

DETAILS

Sigma Aldrich - 210153

Packaging
25 g in glass bottle

Sigma Aldrich - 67765

Other Notes
Review1