(2H8)hexanedi(2H)oic acid

• ChemBase ID: 137340
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: C(C(=O)O)CCCC(=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: (^2H₈)hexanedi(^2H)oic acid
• IUPAC Traditional name: (^2H₈)hexanedi(^2H)oic acid
• Synonyms: Hexanedioic acid-d10; Adipic acid-d10; 肥酸-d10; 己二酸-d10

Database IDs

• CAS Number: 25373-21-1
• MDL Number: MFCD00190459
• PubChem SID: 162231603; 24868651
• PubChem CID: 16212946

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: 13.4318905 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.)
• Flash Point: 196 °C; 384.8 °F
• Mass Shift: M+10

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 156.00 by atom % calculation
• Linear Formula: DO2C(CD2)4CO2D

DETAILS

Sigma Aldrich - 451762

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.