2-ethyl-4-methyl-1,3-dioxolane

• ChemBase ID: 90496
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: O1C(OCC1C)CC
• Canonical SMILES: CCC1OCC(O1)C
• InChI: InChI=1S/C6H12O2/c1-3-6-7-4-5(2)8-6/h5-6H,3-4H2,1-2H3
• InChIKey: CSZCLQLJVFLXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-1,3-dioxolane
• IUPAC Traditional name: 2-ethyl-4-methyl-1,3-dioxolane
• Synonyms: 2-Ethyl-4-methyl-1,3-dioxolane; 2-Ethyl-4-methyl-1,3-dioxolane solution in acetonitrile (1000mg/L); Propionaldehyde 1,2-propanediol acetal; 2-Ethyl-4-methyl-1,3-dioxolane, cis + trans; 2-乙基-4-甲基-1,3-二氧戊烷, 乙腈溶液(1000mg/L); 2-乙基-4-甲基-1,3-二氧戊环, cis + trans

Database IDs

• CAS Number: 4359-46-0
• MDL Number: MFCD16622267
• PubChem SID: 162077294
• PubChem CID: 92210

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2991309
• LogD (pH = 7.4): 1.2991309
• Log P: 1.2991309
• Molar Refractivity: 30.6264 cm^3
• Polarizability: 12.446784 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117°C; 117°C
• Flash Point: 29°C; 29°C(84°F)
• Density: 0.904
• Refractive Index: 1.4030

Safety Information

• Storage Warning: Flammable/Irritant
• European Hazard Symbols: Flammable (F); X
• UN Number: UN1648; UN1993
• Hazard Class: 3
• Packing Group: II; III
• Risk Statements: 10; 11-20/21/22-36
• Safety Statements: 16; 16-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06
• GHS Hazard statements: H225-H301-H311-H332-H319; H226
• GHS Precautionary statements: P210-P261; P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 99%