3-methylbut-2-en-1-yl formate

• ChemBase ID: 84001
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: O=COCC=C(C)C
• Canonical SMILES: O=COCC=C(C)C
• InChI: InChI=1S/C6H10O2/c1-6(2)3-4-8-5-7/h3,5H,4H2,1-2H3
• InChIKey: ZCROFVOAWLRGFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbut-2-en-1-yl formate
• IUPAC Traditional name: 3-methylbut-2-en-1-yl formate
• Synonyms: 3-methylbut-2-enyl formate

Database IDs

• CAS Number: 68480-28-4
• MDL Number: MFCD00036614
• PubChem SID: 162071117
• PubChem CID: 110373

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2350957
• LogD (pH = 7.4): 1.2350957
• Log P: 1.2350957
• Molar Refractivity: 32.0405 cm^3
• Polarizability: 12.307829 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH