2-(acetyloxy)acetic acid

• ChemBase ID: 150865
• Molecular Formular: C4H6O4
• Molecular Mass: 118.08804
• Monoisotopic Mass: 118.02660867
• SMILES: CC(=O)OCC(=O)O
• Canonical SMILES: CC(=O)OCC(=O)O
• InChI: InChI=1S/C4H6O4/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)
• InChIKey: MLXDUYUQINCFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetyloxy)acetic acid
• IUPAC Traditional name: acetoxyacetic acid
• Synonyms: Acetoxyacetic acid; 2-Acetoxyacetic acid; (acetyloxy)acetic acid; 乙酰氧基乙酸

Database IDs

• CAS Number: 13831-30-6
• EC Number: 237-541-9
• MDL Number: MFCD00011551
• PubChem SID: 24858247; 162245025
• PubChem CID: 83766

CALCULATED PROPERTIES

• Acid pKa: 3.446607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6424105
• LogD (pH = 7.4): -3.9901233
• Log P: -0.59946835
• Molar Refractivity: 23.4974 cm^3
• Polarizability: 9.602581 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C; 67-69 °C(lit.)
• Boiling Point: 141-142 °C/12 mmHg(lit.)
• Hydrophobicity(logP): -0.177

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%; 95+%; 99%
• Linear Formula: CH3CO2CH2CO2H

DETAILS

Sigma Aldrich - 302341

Packaging
5, 25 g in glass bottle