1,1-diethoxy-2-methoxyethane

• ChemBase ID: 151251
• Molecular Formular: C7H16O3
• Molecular Mass: 148.20014
• Monoisotopic Mass: 148.10994437
• SMILES: CCOC(COC)OCC
• Canonical SMILES: COCC(OCC)OCC
• InChI: InChI=1S/C7H16O3/c1-4-9-7(6-8-3)10-5-2/h7H,4-6H2,1-3H3
• InChIKey: PCYADPMXIILFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethoxy-2-methoxyethane
• IUPAC Traditional name: 1,1-diethoxy-2-methoxyethane
• Synonyms: Methoxyacetaldehyde diethyl acetal; 甲氧基乙醛二乙缩醛

Database IDs

• CAS Number: 4819-75-4
• EC Number: 225-393-8
• MDL Number: MFCD00009235
• PubChem SID: 162245407; 24848945
• PubChem CID: 78539

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0700924
• LogD (pH = 7.4): 1.0700924
• Log P: 1.0700924
• Molar Refractivity: 39.3343 cm^3
• Polarizability: 15.720697 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144-148 °C(lit.)
• Flash Point: 35 °C; 95 °F
• Density: 0.911 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.399(lit.)

Safety Information

• UN Number: 3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3271 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH3OCH2CH(OC2H5)2

DETAILS

Sigma Aldrich - 149306

Packaging
10 g in glass bottle