2-oxo-6-pentyl-2H-pyran-3-carboxylic acid

• ChemBase ID: 137169
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: CCCCCc1ccc(c(=O)o1)C(=O)O
• Canonical SMILES: CCCCCc1ccc(c(=O)o1)C(=O)O
• InChI: InChI=1S/C11H14O4/c1-2-3-4-5-8-6-7-9(10(12)13)11(14)15-8/h6-7H,2-5H2,1H3,(H,12,13)
• InChIKey: NYCDSJNKGZMFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-pentyl-2H-pyran-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-6-pentylpyran-3-carboxylic acid
• Synonyms: 2-Oxo-6-pentyl-2H-pyran-3-carboxylic acid; 2-氧代-6-戊基-2H-吡喃-3-羧酸

Database IDs

• CAS Number: 27593-22-2
• MDL Number: MFCD00134099
• PubChem SID: 162231434
• PubChem CID: 1755877

CALCULATED PROPERTIES

• Acid pKa: 3.8778198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7644859
• LogD (pH = 7.4): -0.83334243
• Log P: 2.3915668
• Molar Refractivity: 56.3159 cm^3
• Polarizability: 21.099344 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14O4
• Classification: Derivatives & analogs of Natural Compounds