2-(diethoxymethyl)oxirane

• ChemBase ID: 142155
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: CCOC(C1CO1)OCC
• Canonical SMILES: CCOC(C1OC1)OCC
• InChI: InChI=1S/C7H14O3/c1-3-8-7(9-4-2)6-5-10-6/h6-7H,3-5H2,1-2H3
• InChIKey: QIQQWSQARNQPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethoxymethyl)oxirane
• IUPAC Traditional name: 2-(diethoxymethyl)oxirane
• Synonyms: Glycidaldehyde diethyl acetal; 2-(DiethoxyMethyl)oxirane; 环氧丙烯醛缩二乙醇

Database IDs

• CAS Number: 13269-77-7
• MDL Number: MFCD07776142
• PubChem SID: 24883065; 162236385
• PubChem CID: 4623426

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9583345
• LogD (pH = 7.4): 0.9583345
• Log P: 0.9583345
• Molar Refractivity: 37.0355 cm^3
• Polarizability: 15.006049 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 125.6 °F; 52 °C
• Density: 0.943 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.414(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-37/38-41
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 90%; 97%
• Empirical Formula (Hill Notation): C7H14O3

DETAILS

Sigma Aldrich - 639893

Packaging
1 g in glass bottle