2-oxo(2H4)pentanedi(2H)oic acid

• ChemBase ID: 135789
• Molecular Formular: C5H6O5
• Molecular Mass: 146.09814
• Monoisotopic Mass: 146.02152329
• SMILES: C(C(=O)C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)C(=O)O
• InChI: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
• InChIKey: KPGXRSRHYNQIFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo(^2H₄)pentanedi(^2H)oic acid
• IUPAC Traditional name: 2-oxo(^2H₄)pentanedi(^2H)oic acid
• Synonyms: α-Ketopentanoic acid-d6; 2-Ketopentanedioic acid-d6; 2-Ketoglutaric acid-d6; α-Ketoglutaric acid-d6

Database IDs

• CAS Number: 1173021-86-7
• MDL Number: MFCD00190469
• PubChem SID: 162230061
• PubChem CID: 71309423

CALCULATED PROPERTIES

• Acid pKa: 2.6639607
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.5082493
• LogD (pH = 7.4): -6.8562856
• Log P: -0.1092633
• Molar Refractivity: 28.883 cm^3
• Polarizability: 11.816855 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-117 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 152.02 by atom % calculation
• Linear Formula: DO2CCD2CD2COCO2D

DETAILS

Sigma Aldrich - 615390

Packaging
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.