(13C2)oxalic acid dihydrate

• ChemBase ID: 149448
• Molecular Formular: C2H6O6
• Molecular Mass: 128.05074968
• Monoisotopic Mass: 128.02314759
• SMILES: [13C](=O)([13C](=O)O)O.O.O
• Canonical SMILES: O[13C](=O)[13C](=O)O.O.O
• InChI: InChI=1S/C2H2O4.2H2O/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);2*1H2/i1+1,2+1
• InChIKey: GEVPUGOOGXGPIO-BQTCFENJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C₂)oxalic acid dihydrate
• IUPAC Traditional name: (^1^3C₂)oxalic acid dihydrate
• Synonyms: Oxalic acid-13C2 dihydrate; 草酸-13C2 二水合物

Database IDs

• CAS Number: 286367-59-7
• MDL Number: MFCD01321408
• PubChem SID: 162243613; 24872564
• PubChem CID: 16213469

CALCULATED PROPERTIES

• Acid pKa: 1.3639908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.101814
• LogD (pH = 7.4): -6.8848467
• Log P: -0.26375157
• Molar Refractivity: 14.4386 cm^3
• Polarizability: 5.8697963 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-102 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 63-21/22-34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H361
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 128.04 by atom % calculation
• Linear Formula: HO213C13CO2H · 2H2O

DETAILS

Sigma Aldrich - 490466

Packaging
500 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.