(2H4)butanedioic acid

• ChemBase ID: 150901
• Molecular Formular: C4H6O4
• Molecular Mass: 118.08804
• Monoisotopic Mass: 118.02660867
• SMILES: C(C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)O
• InChI: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
• InChIKey: KDYFGRWQOYBRFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)butanedioic acid
• IUPAC Traditional name: (^2H₄)butanedioic acid
• Synonyms: Butanedioic acid-2,2,3,3-d4; Succinic acid-2,2,3,3-d4; 丁二酸-2,2,3,3-d4; 琥珀酸-2,2,3,3-d4

Database IDs

• CAS Number: 14493-42-6
• MDL Number: MFCD00002791
• PubChem SID: 24857633; 162245061
• PubChem CID: 12998487

CALCULATED PROPERTIES

• Acid pKa: 3.5541666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5536554
• LogD (pH = 7.4): -5.4738803
• Log P: -0.39848298
• Molar Refractivity: 23.537 cm^3
• Polarizability: 9.383458 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-190 °C(lit.)
• Boiling Point: 235 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 122.08 by atom % calculation
• Linear Formula: HO2CCD2CD2CO2H

DETAILS

Sigma Aldrich - 293075

Packaging
1, 5 g 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.