methyl 2,5-dimethylfuran-3-carboxylate

• ChemBase ID: 146770
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: Cc1cc(c(o1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C8H10O3/c1-5-4-7(6(2)11-5)8(9)10-3/h4H,1-3H3
• InChIKey: MNFOIGQBJZVPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-dimethylfuran-3-carboxylate
• IUPAC Traditional name: methyl 2,5-dimethylfuran-3-carboxylate
• Synonyms: Methyl 2,5-dimethyl-3-furancarboxylate; 2,5-二甲基-3-呋喃羧酸甲酯

Database IDs

• CAS Number: 6148-34-1
• EC Number: 228-155-1
• MDL Number: MFCD00010303
• Beilstein Number: 116271
• PubChem SID: 162240962; 24855987; 24865144
• PubChem CID: 80248

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.516091
• LogD (pH = 7.4): 1.516091
• Log P: 1.516091
• Molar Refractivity: 40.8961 cm^3
• Polarizability: 15.194068 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 198 °C(lit.)
• Flash Point: 177.8 °F; 81 °C
• Density: 1.037 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.475; n20/D 1.475(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95% (GC); 95%
• Grade: technical
• Empirical Formula (Hill Notation): C8H10O3

DETAILS

Sigma Aldrich - 263621

Packaging
50 mL in glass bottle