5-(furan-2-yl)cyclohexane-1,3-dione

• ChemBase ID: 11118
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C1(CC(=O)CC(=O)C1)c1ccco1
• Canonical SMILES: O=C1CC(=O)CC(C1)c1ccco1
• InChI: InChI=1S/C10H10O3/c11-8-4-7(5-9(12)6-8)10-2-1-3-13-10/h1-3,7H,4-6H2
• InChIKey: FYLTVHCMIYGVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(furan-2-yl)cyclohexane-1,3-dione
• Synonyms: 5-(2-Furyl)-1,3-cyclohexanedione; 5-(furan-2-yl)cyclohexane-1,3-dione; 5-(2-furyl)cyclohexane-1,3-dione; 5-Furan-2-yl-cyclohexane-1,3-dione; 5-(2-呋喃基)-1,3-环己二酮

Database IDs

• CAS Number: 1774-11-4
• MDL Number: MFCD00104796
• PubChem SID: 24878427; 160974425
• PubChem CID: 699513

CALCULATED PROPERTIES

• Acid pKa: 8.497266
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2235904
• LogD (pH = 7.4): 1.1906523
• Log P: 1.2240269
• Molar Refractivity: 46.0521 cm^3
• Polarizability: 17.69379 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-155 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C10H10O3

DETAILS

InterBioScreen - BB_SC-5747

Tautomers

Sigma Aldrich - 539848

Packaging
5 g in glass bottle