2-ethylcyclopentane-1,3-dione

• ChemBase ID: 295592
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: CCC1C(=O)CCC1=O
• Canonical SMILES: CCC1C(=O)CCC1=O
• InChI: InChI=1S/C7H10O2/c1-2-5-6(8)3-4-7(5)9/h5H,2-4H2,1H3
• InChIKey: YDFBIBUYOUFJMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylcyclopentane-1,3-dione
• IUPAC Traditional name: 2-ethylcyclopentane-1,3-dione
• Synonyms: 2-Ethyl-1,3-cyclopentanedione; 2-乙基-1,3-环戊烷二酮

Database IDs

• CAS Number: 823-36-9
• EC Number: 212-512-3
• MDL Number: MFCD00044191
• Beilstein Number: 1860068
• PubChem SID: 180681123
• PubChem CID: 69978

CALCULATED PROPERTIES

• Acid pKa: 9.910581
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3638804
• LogD (pH = 7.4): 1.3625696
• Log P: 1.3638972
• Molar Refractivity: 33.5151 cm^3
• Polarizability: 13.055906 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%