1,1-dimethoxyethene

• ChemBase ID: 135880
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: COC(=C)OC
• Canonical SMILES: COC(=C)OC
• InChI: InChI=1S/C4H8O2/c1-4(5-2)6-3/h1H2,2-3H3
• InChIKey: FJTRNRFAIZEJJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethoxyethene
• IUPAC Traditional name: 1,1-dimethoxyethene
• Synonyms: 1,1-Dimethoxyethene; Ketene dimethyl acetal; 乙烯酮二甲基缩醛; 1,1-二甲氧基乙烯

Database IDs

• CAS Number: 922-69-0
• MDL Number: MFCD00060982
• PubChem SID: 24866039; 162230151
• PubChem CID: 136706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0201328
• LogD (pH = 7.4): 1.0201328
• Log P: 1.0201328
• Molar Refractivity: 32.7344 cm^3
• Polarizability: 9.250608 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89 °C
• Flash Point: 42.8 °F; 6 °C
• Density: 0.93 g/mL at 20 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: ≥95.5% (GC)
• Grade: produced by Wacker
• Linear Formula: CH2:C(OCH3)2