methyl 6-oxohexanoate

• ChemBase ID: 130555
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: COC(=O)CCCCC=O
• Canonical SMILES: O=CCCCCC(=O)OC
• InChI: InChI=1S/C7H12O3/c1-10-7(9)5-3-2-4-6-8/h6H,2-5H2,1H3
• InChIKey: FDNFXHCDOASWAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-oxohexanoate
• IUPAC Traditional name: methyl 6-oxohexanoate
• Synonyms: Adipic semialdehyde methyl ester; Adipic Semialdehyde Methyl Ester; 5-Carbomethoxy-1-pentanal; 5-Formylpentanoic Acid Methyl Ester; 5-Formylvaleric Acid Methyl Ester; 6-Oxohexanoic Acid Methyl Ester; Methyl 5-Formylvalerate; Methyl 6-Oxohexanoate; 己二酸半醛甲基酯

Database IDs

• CAS Number: 6654-36-0
• EC Number: 229-678-8
• MDL Number: MFCD00063422
• PubChem SID: 162224833; 24890454
• PubChem CID: 81164

CALCULATED PROPERTIES

• Acid pKa: 15.434513
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.47793216
• LogD (pH = 7.4): 0.47793216
• Log P: 0.47793216
• Molar Refractivity: 36.5827 cm^3
• Polarizability: 14.501429 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Clear Colourless Oil
• Boiling Point: 83-86°C/1.5mmHg
• Density: 1 g/mL at 25 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%