ethyl pentadecanoate

• ChemBase ID: 104484
• Molecular Formular: C17H34O2
• Molecular Mass: 270.45066
• Monoisotopic Mass: 270.25588033
• SMILES: CCCCCCCCCCCCCCC(=O)OCC
• Canonical SMILES: CCCCCCCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-4-2/h3-16H2,1-2H3
• InChIKey: PTEYJUIKYIKULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl pentadecanoate
• IUPAC Traditional name: ethyl pentadecanoate
• Synonyms: Ethyl pentadecanoate; PENTADECANOIC ACID ETHYL ESTER; Ethyl pentadecanoate; 十五酸乙酯

Database IDs

• CAS Number: 41114-00-5
• EC Number: 255-223-8
• MDL Number: MFCD00042872
• Beilstein Number: 1780986
• PubChem SID: 24887012; 162091544
• PubChem CID: 38762

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.3147163
• LogD (pH = 7.4): 6.3147163
• Log P: 6.3147163
• Molar Refractivity: 82.0003 cm^3
• Polarizability: 32.81786 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 12-14 °C
• Density: 0.859 g/mL at 20 °C(lit.); 0.86 g/ml
• Refractive Index: n20/D 1.439

Safety Information

• Storage Condition: -20°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥96.0%; 99%
• Linear Formula: CH3(CH2)13COOC2H5

DETAILS

MP Biomedicals - 02156076

Purity: 99%
1 ml = approx. 0.86 g

Sigma Aldrich - 76550

Packaging
5 mL in glass bottle