3-butylheptan-2-one

• ChemBase ID: 88318
• Molecular Formular: C11H22O
• Molecular Mass: 170.29178
• Monoisotopic Mass: 170.16706532
• SMILES: O=C(C(CCCC)CCCC)C
• Canonical SMILES: CCCCC(C(=O)C)CCCC
• InChI: InChI=1S/C11H22O/c1-4-6-8-11(10(3)12)9-7-5-2/h11H,4-9H2,1-3H3
• InChIKey: JTBWYOMMEUSFLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butylheptan-2-one
• IUPAC Traditional name: 3-butylheptan-2-one
• Synonyms: 1,1-Di(but-1-yl)acetone; 3-(But-1-yl)heptan-2-one

Database IDs

• CAS Number: 997-69-3
• MDL Number: MFCD00027255
• PubChem SID: 162075291
• PubChem CID: 136783

CALCULATED PROPERTIES

• Acid pKa: 19.47704
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.017214
• LogD (pH = 7.4): 4.017214
• Log P: 4.017214
• Molar Refractivity: 53.0022 cm^3
• Polarizability: 21.078753 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-88°C/8mm
• Density: 0.82
• Refractive Index: 1.42

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold/Store under Argon