(2,2-2H2)propanoic acid

• ChemBase ID: 148153
• Molecular Formular: C3H6O2
• Molecular Mass: 74.07854
• Monoisotopic Mass: 74.03677943
• SMILES: C(C)C(=O)O
• Canonical SMILES: CCC(=O)O
• InChI: InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
• InChIKey: XBDQKXXYIPTUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-^2H₂)propanoic acid
• IUPAC Traditional name: (2,2-^2H₂)propanoic acid
• Synonyms: Propanoic acid-2,2-d2; Propionic acid-2,2-d2; 甲基乙酸-2,2-d2; 丙酸-2,2-d2

Database IDs

• CAS Number: 19136-91-5
• MDL Number: MFCD00075148
• PubChem SID: 162242330; 24872586
• PubChem CID: 12216724

CALCULATED PROPERTIES

• Acid pKa: 4.754671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3392157
• LogD (pH = 7.4): -2.115821
• Log P: 0.47719014
• Molar Refractivity: 17.2706 cm^3
• Polarizability: 6.8326755 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -24--23 °C(lit.)
• Boiling Point: 141 °C(lit.)
• Flash Point: 129.2 °F; 54 °C
• Density: 1.020 g/mL at 25 °C
• Refractive Index: n20/D 1.386(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3463
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 23-36-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3463 8/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 76.06 by atom % calculation
• Linear Formula: CH3CD2CO2H

DETAILS

Sigma Aldrich - 490652

Packaging
5 g in ampule
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.