2-ethenyl-1,3-dioxolane

• ChemBase ID: 144738
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: C=CC1OCCO1
• Canonical SMILES: C=CC1OCCO1
• InChI: InChI=1S/C5H8O2/c1-2-5-6-3-4-7-5/h2,5H,1,3-4H2
• InChIKey: KKBHSBATGOQADJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenyl-1,3-dioxolane
• IUPAC Traditional name: 2-vinyl-1,3-dioxolane
• Synonyms: Acrolein ethylene acetal; 2-Vinyl-1,3-dioxolane; 2-Vinyl-1,3-dioxolane; Acrolein ethylene acetal; 2-乙烯基-1,3-二恶茂烷; 2-乙烯基-1,3-二氧戊环; 2-乙烯基-1,3-二氧戊环; 2-乙烯基-1,3-二恶茂烷

Database IDs

• CAS Number: 3984-22-3
• EC Number: 223-626-8
• MDL Number: MFCD00239440
• Beilstein Number: 106304
• PubChem SID: 162238950; 24890397; 24867591
• PubChem CID: 77603

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9631769
• LogD (pH = 7.4): 0.9631769
• Log P: 0.9631769
• Molar Refractivity: 25.9873 cm^3
• Polarizability: 10.366585 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-117 °C(lit.); 115-116 °C(lit.)
• Flash Point: 14 °C; 57.2 °F
• Density: 1.001 g/mL at 25 °C(lit.); 1.006 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.4300(lit.); n20/D 1.431

Safety Information

• RTECS: JH7690000
• European Hazard Symbols: Flammable (F); Highly toxic (T+)
• UN Number: 1992
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 11-25-27-36/37/38
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H310-H315-H319-H335
• GHS Precautionary statements: P210-P261-P280-P301 + P310-P302 + P350-P305 + P351 + P338; P210-P261-P280-P302 + P350-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 1

Product Information

• Purity: ≥99.0% (GC); 98%
• Grade: puriss.
• Empirical Formula (Hill Notation): C5H8O2

DETAILS

Sigma Aldrich - 440353

Packaging
5 mL in glass bottle