8-ethoxy-8-oxooctanoic acid

• ChemBase ID: 301956
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: CCOC(=O)CCCCCCC(=O)O
• Canonical SMILES: CCOC(=O)CCCCCCC(=O)O
• InChI: InChI=1S/C10H18O4/c1-2-14-10(13)8-6-4-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12)
• InChIKey: KCFVQEAPUOVXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethoxy-8-oxooctanoic acid
• IUPAC Traditional name: 8-ethoxy-8-oxooctanoic acid
• Synonyms: Monoethyl suberate; Octanedioic acid monoethyl ester; Ethyl hydrogen suberate; 辛二酸氢乙酯

Database IDs

• CAS Number: 14113-01-0
• EC Number: 237-968-0
• MDL Number: MFCD00014385
• Beilstein Number: 1775737

CALCULATED PROPERTIES

• Acid pKa: 4.2666097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6266337
• LogD (pH = 7.4): -1.1045548
• Log P: 1.8824937
• Molar Refractivity: 51.4587 cm^3
• Polarizability: 20.480284 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-27°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98%