2-ethyl-4-(4-phenoxyphenoxymethyl)-1,3-dioxolane

• ChemBase ID: 157102
• Molecular Formular: C18H20O4
• Molecular Mass: 300.349
• Monoisotopic Mass: 300.13615912
• SMILES: CCC1OCC(O1)COc1ccc(cc1)Oc1ccccc1
• Canonical SMILES: CCC1OCC(O1)COc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C18H20O4/c1-2-18-20-13-17(22-18)12-19-14-8-10-16(11-9-14)21-15-6-4-3-5-7-15/h3-11,17-18H,2,12-13H2,1H3
• InChIKey: ZDOOQPFIGYHZFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-(4-phenoxyphenoxymethyl)-1,3-dioxolane
• IUPAC Traditional name: diofenolan
• Synonyms: Diofenolan; 苯虫醚

Database IDs

• CAS Number: 63837-33-2
• MDL Number: MFCD01863142
• PubChem SID: 24869817; 162251239
• PubChem CID: 4578030

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.08666
• LogD (pH = 7.4): 4.08666
• Log P: 4.08666
• Molar Refractivity: 82.6708 cm^3
• Polarizability: 33.03406 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 114 °C; 237.2 °F

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H331-H400
• GHS Precautionary statements: P261-P273-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Description: mixture of diastereomers
• Empirical Formula (Hill Notation): C18H20O4

DETAILS

Sigma Aldrich - 31668

Legal Information
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