ethyl undecanoate

• ChemBase ID: 131759
• Molecular Formular: C13H26O2
• Molecular Mass: 214.34434
• Monoisotopic Mass: 214.19328007
• SMILES: CCCCCCCCCCC(=O)OCC
• Canonical SMILES: CCCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3
• InChIKey: IAFQYUQIAOWKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl undecanoate
• IUPAC Traditional name: ethyl undecanoate
• Synonyms: Ethyl undecanoate; Undecanoic acid ethyl ester; Ethyl undecanoate; 十一烷酸乙酯; 十一酸乙酯

Database IDs

• CAS Number: 627-90-7
• EC Number: 211-018-5
• MDL Number: MFCD00008958
• Beilstein Number: 1767805
• PubChem SID: 24848925; 24901735; 24900642; 162226036
• PubChem CID: 12327
• FEMA ID: 3492
• Council of Europe Number: 10633
• Flavis Number: 9.274

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5364413
• LogD (pH = 7.4): 4.5364413
• Log P: 4.5364413
• Molar Refractivity: 63.5963 cm^3
• Polarizability: 25.439863 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -15°C
• Boiling Point: 103-105°C/4mm; 105 °C/4 mmHg(lit.)
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 0.859 g/mL at 25 °C(lit.); 0.861
• Refractive Index: 1.4290; n20/D 1.428(lit.)
• Organoleptic: coconut

Safety Information

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

Product Information

• Purity: ~99%; ≥97%; 95+%; 97%
• Grade: NI
• Linear Formula: CH3(CH2)9CO2C2H5

DETAILS

Sigma Aldrich - W349208

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
4 kg in poly drum

Sigma Aldrich - 148954

Packaging
25, 100 g in glass bottle