3,4-dimethyl furan-3,4-dicarboxylate

• ChemBase ID: 150932
• Molecular Formular: C8H8O5
• Molecular Mass: 184.14612
• Monoisotopic Mass: 184.03717336
• SMILES: COC(=O)c1cocc1C(=O)OC
• Canonical SMILES: COC(=O)c1cocc1C(=O)OC
• InChI: InChI=1S/C8H8O5/c1-11-7(9)5-3-13-4-6(5)8(10)12-2/h3-4H,1-2H3
• InChIKey: SEVRCIAIDGNMFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl furan-3,4-dicarboxylate
• IUPAC Traditional name: 3,4-dimethyl furan-3,4-dicarboxylate
• Synonyms: Dimethyl 3,4-furandicarboxylate; 3,4-呋喃二羧酸二甲酯

Database IDs

• CAS Number: 4282-33-1
• MDL Number: MFCD00012328
• Beilstein Number: 152468
• PubChem SID: 24871695; 162245091; 24859080
• PubChem CID: 303461

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1204453
• LogD (pH = 7.4): 1.1204453
• Log P: 1.1204453
• Molar Refractivity: 42.622 cm^3
• Polarizability: 16.223547 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-49 °C; 46-49 °C(lit.)
• Boiling Point: 91-93 °C/1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C8H8O5

DETAILS

Sigma Aldrich - 317497

Packaging
5, 25 g in glass bottle