2-tetradecylcyclobutan-1-one

• ChemBase ID: 158360
• Molecular Formular: C18H34O
• Molecular Mass: 266.46196
• Monoisotopic Mass: 266.26096571
• SMILES: CCCCCCCCCCCCCCC1CCC1=O
• Canonical SMILES: CCCCCCCCCCCCCCC1CCC1=O
• InChI: InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(17)19/h17H,2-16H2,1H3
• InChIKey: HTZLOIBLMXPDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tetradecylcyclobutan-1-one
• IUPAC Traditional name: 2-tetradecylcyclobutan-1-one
• Synonyms: 2-Tetradecylcyclobutanone

Database IDs

• CAS Number: 35493-47-1
• MDL Number: MFCD00801046
• PubChem SID: 162252496
• PubChem CID: 566940

CALCULATED PROPERTIES

• Acid pKa: 19.519007
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.921436
• LogD (pH = 7.4): 6.921436
• Log P: 6.921436
• Molar Refractivity: 83.4329 cm^3
• Polarizability: 33.262962 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 39-43 °C

Safety Information

• German water hazard class: 3
• Risk Statements: 52
• GHS Hazard statements: H413

Product Information

• Purity: ≥97.0% (GC)
• Grade: analytical standard, for food analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C18H34O