(2H20)dodecanedioic acid

• ChemBase ID: 138352
• Molecular Formular: C12H22O4
• Molecular Mass: 230.30068
• Monoisotopic Mass: 230.15180918
• SMILES: C(C(=O)O)CCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCC(=O)O
• InChI: InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
• InChIKey: TVIDDXQYHWJXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₂₀)dodecanedioic acid
• IUPAC Traditional name: (^2H₂₀)dodecanedioic acid
• Synonyms: Dodecanedioic-d20 acid; 十二烷二酸-d20

Database IDs

• CAS Number: 89613-32-1
• MDL Number: MFCD00053324
• PubChem SID: 162232608; 24868699
• PubChem CID: 16212954

CALCULATED PROPERTIES

• Acid pKa: 4.6509895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8464553
• LogD (pH = 7.4): -1.6718148
• Log P: 3.1580663
• Molar Refractivity: 60.345 cm^3
• Polarizability: 23.89632 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128 °C(lit.)
• Flash Point: 220 °C; 428 °F
• Mass Shift: M+20

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 250.02 by atom % calculation
• Linear Formula: HO2C(CD2)10CO2H

DETAILS

Sigma Aldrich - 452432

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.