methyl 2-oxocycloheptane-1-carboxylate

• ChemBase ID: 145744
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: COC(=O)C1CCCCCC1=O
• Canonical SMILES: COC(=O)C1CCCCCC1=O
• InChI: InChI=1S/C9H14O3/c1-12-9(11)7-5-3-2-4-6-8(7)10/h7H,2-6H2,1H3
• InChIKey: BLNHITXSJKCQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxocycloheptane-1-carboxylate
• IUPAC Traditional name: methyl 2-oxocycloheptane-1-carboxylate
• Synonyms: Methyl 2-oxo-1-cycloheptanecarboxylate; 2-氧代-1-环庚烷甲酸甲酯

Database IDs

• CAS Number: 52784-32-4
• MDL Number: MFCD00010809
• PubChem SID: 24857994; 162239946
• PubChem CID: 288225

CALCULATED PROPERTIES

• Acid pKa: 8.7422695
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0464227
• LogD (pH = 7.4): 2.0275145
• Log P: 1.8133359
• Molar Refractivity: 43.9092 cm^3
• Polarizability: 17.447 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-114 °C/10 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.09 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.474(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: C7H11(O)CO2CH3

DETAILS

Sigma Aldrich - 298719

Packaging
5, 25 g in glass bottle