(2,5-dimethoxy-2,5-dihydrofuran-2-yl)methanol

• ChemBase ID: 151699
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: COC1C=CC(O1)(CO)OC
• Canonical SMILES: COC1C=CC(O1)(OC)CO
• InChI: InChI=1S/C7H12O4/c1-9-6-3-4-7(5-8,10-2)11-6/h3-4,6,8H,5H2,1-2H3
• InChIKey: ZYTSUANFIPZBDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dimethoxy-2,5-dihydrofuran-2-yl)methanol
• IUPAC Traditional name: (2,5-dimethoxy-5H-furan-2-yl)methanol
• Synonyms: 2,5-Dihydro-2,5-dimethoxyfurfuryl alcohol; 2,5-二氢-2,5-二甲氧基糠基醇

Database IDs

• CAS Number: 19969-71-2
• MDL Number: MFCD00082195
• PubChem SID: 162245849; 24865520
• PubChem CID: 13011793

CALCULATED PROPERTIES

• Acid pKa: 13.533587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58225024
• LogD (pH = 7.4): 0.58224994
• Log P: 0.58225024
• Molar Refractivity: 39.3242 cm^3
• Polarizability: 15.430223 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114 °C/14 mmHg(lit.)
• Flash Point: 10 °C; 50 °F
• Density: 1.164 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4590(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• RID/ADR: UN 1987 3/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H12O4

DETAILS

Sigma Aldrich - 410330

Packaging
5 g in glass bottle