7-ethoxy-7-oxoheptanoic acid

• ChemBase ID: 301949
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: CCOC(=O)CCCCCC(=O)O
• Canonical SMILES: CCOC(=O)CCCCCC(=O)O
• InChI: InChI=1S/C9H16O4/c1-2-13-9(12)7-5-3-4-6-8(10)11/h2-7H2,1H3,(H,10,11)
• InChIKey: NQYXFXWKKYGBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-7-oxoheptanoic acid
• IUPAC Traditional name: 7-ethoxy-7-oxoheptanoic acid
• Synonyms: Heptanedioic acid monoethyl ester; Monoethyl pimelate; Ethyl hydrogen pimelate; 庚二酸氢乙酯

Database IDs

• CAS Number: 33018-91-6
• EC Number: 251-346-6
• MDL Number: MFCD00801202
• Beilstein Number: 1774583

CALCULATED PROPERTIES

• Acid pKa: 4.2666097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18206502
• LogD (pH = 7.4): -1.5491234
• Log P: 1.437925
• Molar Refractivity: 46.8577 cm^3
• Polarizability: 18.653965 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10°C
• Boiling Point: 135-138°C/1mm
• Flash Point: >110°C(230°F)
• Density: 1.06
• Refractive Index: 1.4420

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%