tridecyl acetate

• ChemBase ID: 131894
• Molecular Formular: C15H30O2
• Molecular Mass: 242.3975
• Monoisotopic Mass: 242.2245802
• SMILES: CCCCCCCCCCCCCOC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCOC(=O)C
• InChI: InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3-14H2,1-2H3
• InChIKey: ZDRNMODJXFOYMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tridecyl acetate
• IUPAC Traditional name: tridecyl acetate
• Synonyms: Tridecyl acetate

Database IDs

• CAS Number: 1072-33-9
• MDL Number: MFCD00056197
• PubChem SID: 24900379; 162226171
• PubChem CID: 14071

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2475653
• LogD (pH = 7.4): 5.2475653
• Log P: 5.2475653
• Molar Refractivity: 72.6954 cm^3
• Polarizability: 29.128262 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C