2-methylidenehexanal

• ChemBase ID: 138707
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: CCCCC(=C)C=O
• Canonical SMILES: CCCCC(=C)C=O
• InChI: InChI=1S/C7H12O/c1-3-4-5-7(2)6-8/h6H,2-5H2,1H3
• InChIKey: IWEWQGKFUYQGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylidenehexanal
• IUPAC Traditional name: 2-methylidenehexanal
• Synonyms: 2-Methylenehexanal; 2-Butylacrolein; 2-methylidenehexanal; 2-亚甲基己醛; 2-丁基丙烯醛

Database IDs

• CAS Number: 1070-66-2
• MDL Number: MFCD00051593
• PubChem SID: 162232958
• PubChem CID: 70612

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1035876
• LogD (pH = 7.4): 2.1035876
• Log P: 2.1035876
• Molar Refractivity: 34.5261 cm^3
• Polarizability: 13.459945 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.887

Product Information

• Purity: 95%; null%
• Empirical Formula (Hill Notation): C7H12O