2-(2H3)methyl(2H4)propanoic acid

• ChemBase ID: 134814
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: CC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)C
• InChI: InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
• InChIKey: KQNPFQTWMSNSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl(^2H₄)propanoic acid
• IUPAC Traditional name: 2-(^2H₃)methyl(^2H₄)propanoic acid
• Synonyms: 2-Methylpropionic-d7 acid; Isobutyric-d7 acid; 2-甲基丙酸-d7; 异丁酸-d7

Database IDs

• CAS Number: 223134-74-5
• MDL Number: MFCD01074003
• PubChem SID: 162229090
• PubChem CID: 10486801

CALCULATED PROPERTIES

• Acid pKa: 4.866878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29673278
• LogD (pH = 7.4): -1.4724898
• Log P: 1.0201764
• Molar Refractivity: 21.8451 cm^3
• Polarizability: 8.649612 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -47 °C(lit.)
• Boiling Point: 153-154 °C(lit.)
• Flash Point: 131 °F; 55 °C
• Density: 1.024 g/mL at 25 °C
• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2529
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 21/22
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302 + H312
• GHS Precautionary statements: P280
• RID/ADR: UN 2529 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 95.01 by atom % calculation
• Linear Formula: CD3CD(CD3)CO2H

DETAILS

Sigma Aldrich - 632007

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.