dimethyl oxalate

• ChemBase ID: 107517
• Molecular Formular: C4H6O4
• Molecular Mass: 118.08804
• Monoisotopic Mass: 118.02660867
• SMILES: COC(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)OC
• InChI: InChI=1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3
• InChIKey: LOMVENUNSWAXEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl oxalate
• IUPAC Traditional name: dimethyl oxalate
• Synonyms: Dimethyl oxalate; Oxalic acid dimethyl ester; DIMETHYL OXALATE; 草酸二甲酯; 乙二酸二甲酯

Database IDs

• CAS Number: 553-90-2
• EC Number: 209-053-6
• MDL Number: MFCD00008442
• Beilstein Number: 1071744
• Merck Index: 146106
• PubChem SID: 24848213; 24886872; 162088328
• PubChem CID: 11120
• Chemspider ID: 10649
• Wikipedia Title: Dimethyl_oxalate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4947032
• LogD (pH = 7.4): 0.4947032
• Log P: 0.4947032
• Molar Refractivity: 23.9768 cm^3
• Polarizability: 9.824232 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 54°C; 50°C; 50-54 °C(lit.); 50-54°C
• Boiling Point: 162-163°C; 163.5 °C(lit.); 163.5°C
• Flash Point: 167 °F; 75 °C; 75°C(167°F)
• Density: 1.148; 1.148 g/ml; 1.148 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.39(lit.)
• Hydrophobicity(logP): -0.168

Safety Information

• RTECS: RO2850000
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/38; 36/38; R:34
• Safety Statements: 26-36/37; S:26-27/28-36/37/39-46-64
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319; H315-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (GC); 95%; 99%
• Grade: purum; ReagentPlus®
• Linear Formula: CH3OCOCOOCH3

DETAILS

MP Biomedicals - 05204051

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 135623

Packaging
5, 100, 500 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

• For reactions of oxalic esters, see Diethyl oxalate, A14498.