ethyl 2-methylfuran-3-carboxylate

• ChemBase ID: 137195
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: CCOC(=O)c1ccoc1C
• Canonical SMILES: CCOC(=O)c1ccoc1C
• InChI: InChI=1S/C8H10O3/c1-3-10-8(9)7-4-5-11-6(7)2/h4-5H,3H2,1-2H3
• InChIKey: DOHUEYINVDLUSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methylfuran-3-carboxylate
• IUPAC Traditional name: ethyl 2-methylfuran-3-carboxylate
• Synonyms: Ethyl 2-methyl-3-furoate; Ethyl 2-methylfuran-3-carboxylate; Ethyl 2-methyl-3-furancarboxylate; 2-甲基-3-呋喃羧酸乙酯

Database IDs

• CAS Number: 28921-35-9
• MDL Number: MFCD00134327
• PubChem SID: 162231460
• PubChem CID: 261900

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6733376
• LogD (pH = 7.4): 1.6733376
• Log P: 1.6733376
• Molar Refractivity: 40.495 cm^3
• Polarizability: 15.266474 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-86 °C/20 mmHg(lit.)
• Flash Point: 159.8 °F; 71 °C
• Density: 1.01 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.465(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H10O3

DETAILS

Sigma Aldrich - 367036

Packaging
5 g in glass bottle