(4,4,4-2H3)butanoic acid

• ChemBase ID: 135000
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: CCCC(=O)O
• Canonical SMILES: CCCC(=O)O
• InChI: InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
• InChIKey: FERIUCNNQQJTOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,4,4-^2H₃)butanoic acid
• IUPAC Traditional name: (4,4,4-^2H₃)butanoic acid
• Synonyms: Butanoic-4,4,4-d3 acid; Butyric acid-4,4,4-d3; 正丁酸-4,4,4-d3; 丁酸-4,4,4-d3

Database IDs

• CAS Number: 36789-14-7
• MDL Number: MFCD00190396
• PubChem SID: 162229275
• PubChem CID: 12216210

CALCULATED PROPERTIES

• Acid pKa: 4.9079223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23125745
• LogD (pH = 7.4): -1.5335919
• Log P: 0.9217588
• Molar Refractivity: 21.8716 cm^3
• Polarizability: 8.649612 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -6--3 °C(lit.)
• Boiling Point: 162 °C(lit.)
• Flash Point: 161.6 °F; 72 °C
• Density: 0.996 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2820
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2820 8/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 91.07 by atom % calculation
• Linear Formula: CD3CH2CH2CO2H

DETAILS

Sigma Aldrich - 615706

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.