5-ethoxy-5-oxopentanoic acid

• ChemBase ID: 109110
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: CCOC(=O)CCCC(=O)O
• Canonical SMILES: CCOC(=O)CCCC(=O)O
• InChI: InChI=1S/C7H12O4/c1-2-11-7(10)5-3-4-6(8)9/h2-5H2,1H3,(H,8,9)
• InChIKey: MYMNBFURSYZQBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-5-oxopentanoic acid
• IUPAC Traditional name: 5-ethoxy-5-oxopentanoic acid
• Synonyms: MONOETHYL GLUTARATE; Glutaric acid monoethyl ester; Monoethyl glutarate; Ethyl hydrogen glutarate; 戊二酸氢乙酯

Database IDs

• CAS Number: 1070-62-8
• EC Number: 213-977-5
• MDL Number: MFCD00014379
• Beilstein Number: 1766397
• PubChem SID: 162094968
• PubChem CID: 66114

CALCULATED PROPERTIES

• Acid pKa: 4.345879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63294184
• LogD (pH = 7.4): -2.3803332
• Log P: 0.5487877
• Molar Refractivity: 37.6557 cm^3
• Polarizability: 15.012891 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-120°C/1.5mm
• Refractive Index: 1.4365

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: 97%

DETAILS

MP Biomedicals - 05209885

MP Biomedicals Rare Chemical collection