2-dodecylcyclobutan-1-one

• ChemBase ID: 157944
• Molecular Formular: C16H30O
• Molecular Mass: 238.4088
• Monoisotopic Mass: 238.22966558
• SMILES: CCCCCCCCCCCCC1CCC1=O
• Canonical SMILES: CCCCCCCCCCCCC1CCC1=O
• InChI: InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(15)17/h15H,2-14H2,1H3
• InChIKey: VVKRFZDUZMLMQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-dodecylcyclobutan-1-one
• IUPAC Traditional name: 2-dodecylcyclobutan-1-one
• Synonyms: 2-Dodecylcyclobutanone

Database IDs

• CAS Number: 35493-46-0
• MDL Number: MFCD00800489
• Beilstein Number: 8701742
• PubChem SID: 162252080; 24867714
• PubChem CID: 161875

CALCULATED PROPERTIES

• Acid pKa: 19.519007
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.0322986
• LogD (pH = 7.4): 6.0322986
• Log P: 6.0322986
• Molar Refractivity: 74.2309 cm^3
• Polarizability: 29.570528 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95% (GC)
• Grade: analytical standard, for food analysis
• Empirical Formula (Hill Notation): C16H30O