methyl 3-oxoheptanoate

• ChemBase ID: 139205
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: CCCCC(=O)CC(=O)OC
• Canonical SMILES: CCCCC(=O)CC(=O)OC
• InChI: InChI=1S/C8H14O3/c1-3-4-5-7(9)6-8(10)11-2/h3-6H2,1-2H3
• InChIKey: CZTKGERSDUGZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxoheptanoate
• IUPAC Traditional name: methyl 3-oxoheptanoate
• Synonyms: VEM; Methyl valerylacetate; Methyl 3-oxoheptanoate; 戊酰乙酸甲酯; 3-酮庚酸甲酯

Database IDs

• CAS Number: 39815-78-6
• MDL Number: MFCD00191568
• Beilstein Number: 1761380
• PubChem SID: 162233453; 24846847
• PubChem CID: 546075

CALCULATED PROPERTIES

• Acid pKa: 9.92187
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9673924
• LogD (pH = 7.4): 1.9661057
• Log P: 1.7340755
• Molar Refractivity: 41.1369 cm^3
• Polarizability: 16.33082 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-91 °C/15 hPa(lit.)
• Flash Point: 203 °F; 95 °C
• Density: 0.994 g/mL at 20 °C(lit.)

Safety Information

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

Product Information

• Purity: ≥96.0% (GC)
• Grade: produced by Wacker
• Linear Formula: CH3(CH2)3COCH2COOCH3

DETAILS

Sigma Aldrich - 10899

Other Notes
prices for bulk quantities on request
Packaging
100 g in glass bottle