5-tert-butyl-2-methylfuran-3-carboxylic acid

• ChemBase ID: 73557
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: o1c(c(cc1C(C)(C)C)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(oc1C)C(C)(C)C
• InChI: InChI=1S/C10H14O3/c1-6-7(9(11)12)5-8(13-6)10(2,3)4/h5H,1-4H3,(H,11,12)
• InChIKey: NWWAPYOVUAEIJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-methylfuran-3-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-2-methylfuran-3-carboxylic acid
• Synonyms: 5-tert-Butyl-2-methylfuran-3-carboxylic acid; 5-tert-Butyl-2-methyl-3-furoic acid; 5-(tert-Butyl)-2-methylfuran-3-carboxylic acid; 5-(tert-Butyl)-3-carboxy-2-methylfuran; 5-(tert-Butyl)-2-methyl-3-furoic acid; 5-叔丁基-2-甲基呋喃-3-羧酸

Database IDs

• CAS Number: 38422-62-7
• MDL Number: MFCD00221068
• PubChem SID: 162038476
• PubChem CID: 2742176

CALCULATED PROPERTIES

• Acid pKa: 4.1351137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0554172
• LogD (pH = 7.4): -0.64084554
• Log P: 2.435693
• Molar Refractivity: 49.5207 cm^3
• Polarizability: 18.608196 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92°C; 90-94°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%