ethyl undec-10-enoate

• ChemBase ID: 107744
• Molecular Formular: C13H24O2
• Molecular Mass: 212.32846
• Monoisotopic Mass: 212.17763001
• SMILES: CCOC(=O)CCCCCCCCC=C
• Canonical SMILES: C=CCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3H,1,4-12H2,2H3
• InChIKey: FXNFFCMITPHEIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl undec-10-enoate
• IUPAC Traditional name: ethyl undec-10-enoate
• Synonyms: Ethyl 10-undecenoate; Ethyl undecylenate; ETHYL UNDECYLENATE; 10-十一烯酸乙酯; 十一烯酸乙酯

Database IDs

• CAS Number: 692-86-4
• EC Number: 211-734-8
• MDL Number: MFCD00009220
• PubChem SID: 162093767; 24858625
• PubChem CID: 12729

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2324533
• LogD (pH = 7.4): 4.2324533
• Log P: 4.2324533
• Molar Refractivity: 63.6404 cm^3
• Polarizability: 25.201178 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 258-259 °C/761 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.879 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.439(lit.)

Safety Information

• RTECS: YQ2978400
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: H2C=CH(CH2)8CO2C2H5

DETAILS

MP Biomedicals - 05204860

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 307785

Packaging
100 mL in glass bottle