methyl 2-methylbut-3-ynoate

• ChemBase ID: 287331
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: C#CC(C)C(=O)OC
• Canonical SMILES: CC(C(=O)OC)C#C
• InChI: InChI=1S/C6H8O2/c1-4-5(2)6(7)8-3/h1,5H,2-3H3
• InChIKey: IXLXCUWRPMTLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methylbut-3-ynoate
• IUPAC Traditional name: methyl 2-methylbut-3-ynoate
• Synonyms: Methyl 2-methylbut-3-ynoate

Database IDs

• CAS Number: 32804-66-3
• MDL Number: MFCD02262210
• PubChem SID: 180672862
• PubChem CID: 53940530

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8034844
• LogD (pH = 7.4): 0.8034844
• Log P: 0.8034844
• Molar Refractivity: 29.6768 cm^3
• Polarizability: 11.465133 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%