(2,2-2H2)propan(2H)oic acid

• ChemBase ID: 150828
• 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)propan(^2H)oic acid
• IUPAC Traditional name: (2,2-^2H₂)propan(^2H)oic acid
• Synonyms: Propionic-2,2-d2 acid-d; 乙基-2,2-d2 甲酸-d

Database IDs

• CAS Number: 14770-51-5
• MDL Number: MFCD00134467
• PubChem SID: 24863529; 162244988
• PubChem CID: 16212409

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: 7.0660834 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 125.6 °F; 52 °C
• Density: 1.03 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.384(lit.)
• Mass Shift: M+3

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: 99 atom % D
• Linear Formula: CH3CD2CO2D

DETAILS

Sigma Aldrich - 377929

Packaging
1 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.