(4R)-4-(methoxymethyl)-1,3-dioxolan-2-one

• ChemBase ID: 151575
• Molecular Formular: C5H8O4
• Molecular Mass: 132.11462
• Monoisotopic Mass: 132.04225874
• SMILES: COC[C@@H]1COC(=O)O1
• Canonical SMILES: COC[C@@H]1COC(=O)O1
• InChI: InChI=1S/C5H8O4/c1-7-2-4-3-8-5(6)9-4/h4H,2-3H2,1H3/t4-/m1/s1
• InChIKey: DNSGQMOSYDHNHO-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-(methoxymethyl)-1,3-dioxolan-2-one
• IUPAC Traditional name: (4R)-4-(methoxymethyl)-1,3-dioxolan-2-one
• Synonyms: (R)-3-Methoxy-1,2-propanediol cyclic carbonate; (R)-(+)-4-(Methoxymethyl)-1,3-dioxolan-2-one; (R)-3-甲氧基-1,2-丙二醇环状碳酸酯; (R)-(+)-4-(甲氧基甲基)-1,3-二氧戊环-2-酮

Database IDs

• CAS Number: 185836-34-4
• MDL Number: MFCD01321303
• PubChem SID: 162245728; 24870948
• PubChem CID: 13706498

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.38310608
• LogD (pH = 7.4): 0.38310608
• Log P: 0.38310608
• Molar Refractivity: 27.7811 cm^3
• Polarizability: 11.525532 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-106 °C/0.9 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.24 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.437(lit.)
• Optical Rotation: [α]20/D +44°, neat

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Optical Purity: ee: 97% (GLC)
• Empirical Formula (Hill Notation): C5H8O4