methyl 5-methylfuran-2-carboxylate

• ChemBase ID: 140839
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: Cc1ccc(o1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)C
• InChI: InChI=1S/C7H8O3/c1-5-3-4-6(10-5)7(8)9-2/h3-4H,1-2H3
• InChIKey: XBYZJUMTKHUJIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methylfuran-2-carboxylate
• IUPAC Traditional name: methyl 5-methylfuran-2-carboxylate
• Synonyms: 5-Methylfuran-2-carboxylic acid methyl ester; Methyl 5-methyl-2-furoate; Methyl 5-methylfuran-2-carboxylate; 5-甲基-2-呋喃甲酸甲酯; 5-甲基-2-糠酸甲酯

Database IDs

• CAS Number: 2527-96-0
• MDL Number: MFCD04116374
• PubChem SID: 162235077; 24884954
• PubChem CID: 137628

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2365308
• LogD (pH = 7.4): 1.2365308
• Log P: 1.2365308
• Molar Refractivity: 35.6239 cm^3
• Polarizability: 13.4426985 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 255 °C; 255°C
• Flash Point: 188.6 °F; 87 °C; 87°C(189°F)
• Density: 1.114; 1.114 g/mL at 25 °C
• Refractive Index: 1.493; n20/D 1.493

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H8O3

DETAILS

Sigma Aldrich - 668028

Packaging
1 g in glass bottle