2,5-dimethoxy-2-methyl-2,5-dihydrofuran

• ChemBase ID: 85847
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: O1C(C=CC1OC)(OC)C
• Canonical SMILES: COC1C=CC(O1)(C)OC
• InChI: InChI=1S/C7H12O3/c1-7(9-3)5-4-6(8-2)10-7/h4-6H,1-3H3
• InChIKey: ODARVONGEVVSAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxy-2-methyl-2,5-dihydrofuran
• IUPAC Traditional name: 2,5-dimethoxy-2-methyl-5H-furan
• Synonyms: 2,5-Dihydro-2,5-dimethoxy-2-methylfuran; 2,5-dimethoxy-2-methyl-2,5-dihydrofuran; 2,5-Dihydro-2,5-dimethoxy-2-methylfuran; 2,5-二氢-2,5-二甲氧基-2-甲基呋喃

Database IDs

• CAS Number: 22414-24-0
• EC Number: 244-972-6
• MDL Number: MFCD00126939
• PubChem SID: 24864457; 162072963
• PubChem CID: 90772

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.286108
• LogD (pH = 7.4): 1.286108
• Log P: 1.286108
• Molar Refractivity: 37.9461 cm^3
• Polarizability: 14.75781 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 46 °C/10 mmHg(lit.); 46°C/10mm
• Flash Point: 114.8 °F; 46 °C; 46°C
• Density: 1.019; 1.019 g/mL at 25 °C(lit.)
• Refractive Index: 1.4290; n20/D 1.429(lit.)

Safety Information

• Storage Warning: Flammable/Keep Cold
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H12O3

DETAILS

Sigma Aldrich - 392472

Packaging
5 g in glass bottle