ethyl 2-acetylhexanoate

• ChemBase ID: 85033
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: O=C(C(C(=O)C)CCCC)OCC
• Canonical SMILES: CCCCC(C(=O)OCC)C(=O)C
• InChI: InChI=1S/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3
• InChIKey: ZTOQBHVLCJERBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetylhexanoate
• IUPAC Traditional name: ethyl 2-acetylhexanoate
• Synonyms: ETHYL-n-BUTYLACETOACETATE; ethyl 2-acetylhexanoate; Ethyl 2-acetylhexanoate; Ethyl 2-n-butylacetoacetate; 2-正丁基乙酰乙酸乙酯

Database IDs

• CAS Number: 1540-29-0
• EC Number: 216-271-5
• MDL Number: MFCD00026888
• Beilstein Number: 636718
• PubChem SID: 162072149
• PubChem CID: 95466

CALCULATED PROPERTIES

• Acid pKa: 11.475853
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6112354
• LogD (pH = 7.4): 2.6111996
• Log P: 2.3779025
• Molar Refractivity: 50.4341 cm^3
• Polarizability: 19.997911 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 224°C
• Density: 0.950
• Refractive Index: 1.4290

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 95+%

DETAILS

MP Biomedicals - 05209624

MP Biomedicals Rare Chemical collection