ethan(18O2)oic acid

• ChemBase ID: 144977
• Molecular Formular: C2H4O2
• Molecular Mass: 64.051482
• Monoisotopic Mass: 64.02962213
• SMILES: CC(=[18O])[18OH]
• Canonical SMILES: CC(=[18O])[18OH]
• InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i3+2,4+2
• InChIKey: QTBSBXVTEAMEQO-NUQCWPJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethan(^1^8O₂)oic acid
• IUPAC Traditional name: ethan(^1^8O₂)oic acid
• Synonyms: Acetic acid-18O2; 乙酸-18O2

Database IDs

• CAS Number: 17217-83-3
• MDL Number: MFCD01075642
• PubChem SID: 24872306; 162239189
• PubChem CID: 16213363

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 12.6437 cm^3
• Polarizability: 5.030792 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16.2 °C(lit.)
• Boiling Point: 117-118 °C(lit.)
• Flash Point: 104 °F; 40 °C
• Density: 1.116 g/mL at 25 °C
• Refractive Index: n20/D 1.3715(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2789
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-35
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2789 8/PG 2

Product Information

• Isotopic Purity: 95 atom % 18O
• Mol. Weight: mol wt 63.86 by atom % calculation
• Linear Formula: CH3C18O2H

DETAILS

Sigma Aldrich - 487791

Packaging
100 mg 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.