ethyl 9-(oxan-2-yloxy)non-2-enoate

• ChemBase ID: 140937
• Molecular Formular: C16H28O4
• Molecular Mass: 284.39112
• Monoisotopic Mass: 284.19875938
• SMILES: CCOC(=O)/C=C/CCCCCCOC1CCCCO1
• Canonical SMILES: CCOC(=O)/C=C/CCCCCCOC1CCCCO1
• InChI: InChI=1S/C16H28O4/c1-2-18-15(17)11-7-5-3-4-6-9-13-19-16-12-8-10-14-20-16/h7,11,16H,2-6,8-10,12-14H2,1H3
• InChIKey: AXXTXZDFSADIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 9-(oxan-2-yloxy)non-2-enoate
• IUPAC Traditional name: ethyl 9-(oxan-2-yloxy)non-2-enoate
• Synonyms: (E)-9-(2-Tetrahydropyranyloxy)-2-nonenoic acid ethyl ester; Ethyl 9-(2-tetrahydropyranyloxy)-2-nonenoate; (E)-9-(2-四氢吡喃基氧)-2-壬烯酸乙酯; 乙基9-(2-四氢吡喃基氧)-2-壬烯酸酯

Database IDs

• MDL Number: MFCD11045402
• PubChem SID: 162235174
• PubChem CID: 10957035

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.985476
• LogD (pH = 7.4): 3.985476
• Log P: 3.985476
• Molar Refractivity: 80.201 cm^3
• Polarizability: 31.381544 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.974 g/mL at 25 °C
• Refractive Index: n20/D 1.466

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C16H28O4

DETAILS

Sigma Aldrich - 694444

Packaging
250 mg in glass bottle