4-(hydroxymethyl)-1,3-dioxolan-2-one

• ChemBase ID: 151373
• Molecular Formular: C4H6O4
• Molecular Mass: 118.08804
• Monoisotopic Mass: 118.02660867
• SMILES: C1C(OC(=O)O1)CO
• Canonical SMILES: OCC1COC(=O)O1
• InChI: InChI=1S/C4H6O4/c5-1-3-2-7-4(6)8-3/h3,5H,1-2H2
• InChIKey: JFMGYULNQJPJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1,3-dioxolan-2-one
• IUPAC Traditional name: 4-(hydroxymethyl)-1,3-dioxolan-2-one
• Synonyms: 4-(Hydroxymethyl)-1,3-dioxolan-2-one; 羟甲基二氧杂戊环酮

Database IDs

• CAS Number: 931-40-8
• EC Number: 213-235-0
• MDL Number: MFCD00085561
• PubChem SID: 24869019; 162245527
• PubChem CID: 97944

CALCULATED PROPERTIES

• Acid pKa: 14.573199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2600204
• LogD (pH = 7.4): -0.26002043
• Log P: -0.2600204
• Molar Refractivity: 23.0299 cm^3
• Polarizability: 9.665651 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-140 °C/0.5 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.4 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.469(lit.)

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Empirical Formula (Hill Notation): C4H6O4

DETAILS

Sigma Aldrich - 455067

Packaging
25 g in glass bottle