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

• ChemBase ID: 148141
• Molecular Formular: C8H12O5
• Molecular Mass: 188.17788
• Monoisotopic Mass: 188.06847348
• SMILES: COC1C=CC(O1)(C(=O)OC)OC
• Canonical SMILES: COC1C=CC(O1)(OC)C(=O)OC
• InChI: InChI=1S/C8H12O5/c1-10-6-4-5-8(12-3,13-6)7(9)11-2/h4-6H,1-3H3
• InChIKey: GHVXSSBZJZUDSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-dimethoxy-2,5-dihydrofuran-2-carboxylate
• IUPAC Traditional name: methyl 2,5-dimethoxy-5H-furan-2-carboxylate
• Synonyms: Methyl 2,5-dihydro-2,5-dimethoxy-2-furancarboxylate, mixture of cis and trans; 2,5-二氢-2,5-二甲氧基-2-呋喃羧酸甲酯，顺反异构体混合物

Database IDs

• CAS Number: 62435-72-7
• EC Number: 263-540-8
• MDL Number: MFCD00003221
• PubChem SID: 24847386; 162242318
• PubChem CID: 2723832

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.200608
• LogD (pH = 7.4): 1.200608
• Log P: 1.200608
• Molar Refractivity: 44.0358 cm^3
• Polarizability: 17.469057 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-121 °C/12 mmHg(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 1.175 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.449(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 85%
• Grade: technical grade
• Empirical Formula (Hill Notation): C8H12O5

DETAILS

Sigma Aldrich - 119180

Packaging
5 g in glass bottle