ethyl hydrogen oxalate

• ChemBase ID: 141860
• Molecular Formular: C4H6O4
• Molecular Mass: 118.08804
• Monoisotopic Mass: 118.02660867
• SMILES: CCOC(=O)C(=O)O
• Canonical SMILES: CCOC(=O)C(=O)O
• InChI: InChI=1S/C4H6O4/c1-2-8-4(7)3(5)6/h2H2,1H3,(H,5,6)
• InChIKey: JRMAQQQTXDJDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl hydrogen oxalate
• IUPAC Traditional name: ethyl hydrogen oxalate
• Synonyms: Monoethyl oxalate; Oxalic acid monoethyl ester; 2-Ethoxy-2-oxoacetic acid; 单乙基草酸酯; 草酸单乙酯

Database IDs

• CAS Number: 617-37-8
• MDL Number: MFCD00785870
• Beilstein Number: 1748673
• PubChem SID: 162236094
• PubChem CID: 74701

CALCULATED PROPERTIES

• Acid pKa: 2.26305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5861945
• LogD (pH = 7.4): -3.0466027
• Log P: 0.47228378
• Molar Refractivity: 23.9563 cm^3
• Polarizability: 9.602581 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.424

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H319-H334
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95+%; 97.5-102.5% (T); 98%
• Empirical Formula (Hill Notation): C4H6O4

DETAILS

Sigma Aldrich - 713422

Packaging
1, 5 g in glass bottle