methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate

• ChemBase ID: 297210
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: CC1(OCC(O1)C(=O)OC)C
• Canonical SMILES: COC(=O)C1COC(O1)(C)C
• InChI: InChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)6(8)9-3/h5H,4H2,1-3H3
• InChIKey: DOWWCCDWPKGNGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
• IUPAC Traditional name: methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
• Synonyms: (±)-2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid methyl ester; Methyl 2,3-O-isopropylidene-DL-glycerate; Methyl (±)-2,2-dimethyl-1,3-dioxolane-4-carboxylate; (+/-)-2,2-二甲基-1,3-二氧戊环-4-羧酸甲酯

Database IDs

• CAS Number: 108865-84-5
• MDL Number: MFCD00010078
• PubChem SID: 180682741
• PubChem CID: 539745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32957917
• LogD (pH = 7.4): 0.32957917
• Log P: 0.32957917
• Molar Refractivity: 37.3596 cm^3
• Polarizability: 15.146889 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-75°C/10mm
• Flash Point: 173°C(343°F)
• Density: 1.106

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97+%