(2H5)propan(2H)oic acid

• ChemBase ID: 148489
• Molecular Formular: C3H6O2
• Molecular Mass: 74.07854
• Monoisotopic Mass: 74.03677943
• SMILES: CCC(=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: (^2H₅)propan(^2H)oic acid
• IUPAC Traditional name: (^2H₅)propan(^2H)oic acid
• Synonyms: Propanoic acid-d6; Propionic acid-d6; 甲基乙酸-d6; 丙酸-d6

Database IDs

• CAS Number: 19448-61-4
• MDL Number: MFCD00044317
• PubChem SID: 162242664; 24872585
• PubChem CID: 2724450

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

• Melting Point: -24--23 °C(lit.)
• Boiling Point: 141 °C(lit.)
• Flash Point: 129.2 °F; 54 °C
• Density: 1.072 g/mL at 25 °C
• Refractive Index: n20/D 1.386(lit.)
• Mass Shift: M+6

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 80.00 by atom % calculation
• Linear Formula: CD3CD2CO2D

DETAILS

Sigma Aldrich - 490644

Packaging
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.