methyl 2,2,2-trimethoxyacetate

• ChemBase ID: 144474
• Molecular Formular: C6H12O5
• Molecular Mass: 164.15648
• Monoisotopic Mass: 164.06847348
• SMILES: COC(=O)C(OC)(OC)OC
• Canonical SMILES: COC(=O)C(OC)(OC)OC
• InChI: InChI=1S/C6H12O5/c1-8-5(7)6(9-2,10-3)11-4/h1-4H3
• InChIKey: QTABOWCQAPYNPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,2-trimethoxyacetate
• IUPAC Traditional name: methyl 2,2,2-trimethoxyacetate
• Synonyms: 2,2,2-Trimethoxyacetic acid methyl ester; Methyl trimethoxyacetate; Trimethoxy-acetic acid methyl ester; Methyl 2,2,2-trimethoxyacetate

Database IDs

• CAS Number: 18370-95-1
• MDL Number: MFCD09701200
• PubChem SID: 162238689
• PubChem CID: 12586559

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.59307784
• LogD (pH = 7.4): 0.59307784
• Log P: 0.59307784
• Molar Refractivity: 36.8985 cm^3
• Polarizability: 14.796081 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 179.6 °F; 82 °C
• Density: 1.129 g/mL at 25 °C
• Refractive Index: n20/D 1.413

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 95+%; 96%
• Empirical Formula (Hill Notation): C6H12O5

DETAILS

Sigma Aldrich - 738131

Packaging
1 g in glass bottle