10-ethoxy-10-oxodecanoic acid

• ChemBase ID: 301953
• Molecular Formular: C12H22O4
• Molecular Mass: 230.30068
• Monoisotopic Mass: 230.15180918
• SMILES: CCOC(=O)CCCCCCCCC(=O)O
• Canonical SMILES: CCOC(=O)CCCCCCCCC(=O)O
• InChI: InChI=1S/C12H22O4/c1-2-16-12(15)10-8-6-4-3-5-7-9-11(13)14/h2-10H2,1H3,(H,13,14)
• InChIKey: DLZCDMPHHUODDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-ethoxy-10-oxodecanoic acid
• IUPAC Traditional name: 10-ethoxy-10-oxodecanoic acid
• Synonyms: Decanedioic acid monoethyl ester; Monoethyl sebacate; Ethyl hydrogen sebacate; 癸二酸氢乙酯

Database IDs

• CAS Number: 693-55-0
• EC Number: 211-753-1
• MDL Number: MFCD00014387
• Beilstein Number: 1782569

CALCULATED PROPERTIES

• Acid pKa: 5.0211167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1686354
• LogD (pH = 7.4): 0.42060414
• Log P: 2.771631
• Molar Refractivity: 60.6607 cm^3
• Polarizability: 24.140818 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-38°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%