(2,2,5,5-2H4)hexanedioic acid

• ChemBase ID: 139690
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: C(CCCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCCCC(=O)O
• InChI: InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
• InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2,5,5-^2H₄)hexanedioic acid
• IUPAC Traditional name: (2,2,5,5-^2H₄)hexanedioic acid
• Synonyms: Hexanedioic-2,2,5,5-d4 acid; Adipic acid-2,2,5,5-d4; 肥酸-2,2,5,5-d4; 己二酸-2,2,5,5-d4

Database IDs

• CAS Number: 19031-55-1
• MDL Number: MFCD00084150
• PubChem SID: 162233938
• PubChem CID: 12209289

CALCULATED PROPERTIES

• Acid pKa: 3.9174685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9542978
• LogD (pH = 7.4): -5.3871665
• Log P: 0.49065435
• Molar Refractivity: 32.739 cm^3
• Polarizability: 12.971139 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-154 °C(lit.)
• Boiling Point: 265 °C/100 mmHg(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 150.09 by atom % calculation
• Linear Formula: HO2CCD2(CH2)2CD2CO2H

DETAILS

Sigma Aldrich - 614262

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.