ethyl tridecanoate

• ChemBase ID: 133077
• Molecular Formular: C15H30O2
• Molecular Mass: 242.3975
• Monoisotopic Mass: 242.2245802
• SMILES: CCCCCCCCCCCCC(=O)OCC
• Canonical SMILES: CCCCCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3-14H2,1-2H3
• InChIKey: QJYYMNOTJXIOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl tridecanoate
• IUPAC Traditional name: ethyl tridecanoate
• Synonyms: Tridecanoic acid ethyl ester; Ethyl tridecanoate; 三癸酸乙酯

Database IDs

• CAS Number: 28267-29-0
• EC Number: 248-929-2
• MDL Number: MFCD00008978
• Beilstein Number: 1773737
• PubChem SID: 24900371; 162227354
• PubChem CID: 119908

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4255786
• LogD (pH = 7.4): 5.4255786
• Log P: 5.4255786
• Molar Refractivity: 72.7983 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

• Boiling Point: 121-123 °C/2.2 mmHg(lit.); 121-123°C/2.2mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 0.853 g/mL at 25 °C(lit.); 0.86
• Refractive Index: 1.4340; n20/D 1.434(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%; 97%