4,6-dimethyl-2-oxo-2H-pyran-5-carboxylic acid

• ChemBase ID: 110079
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: Cc1cc(=O)oc(C)c1C(=O)O
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)O
• InChI: InChI=1S/C8H8O4/c1-4-3-6(9)12-5(2)7(4)8(10)11/h3H,1-2H3,(H,10,11)
• InChIKey: QOADIMYPCZMZSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylic acid
• IUPAC Traditional name: 2,4-dimethyl-6-oxo-6H-pyran-3-carboxylic acid; 2,4-dimethyl-6-oxopyran-3-carboxylic acid
• Synonyms: ISODEHYDROACETIC ACID; 4,6-Dimethyl-2-oxo-2H-pyran-5-carboxylic acid; Isodehydracetic acid; 异脱氢乙酸

Database IDs

• CAS Number: 480-65-9
• EC Number: 207-554-4
• MDL Number: MFCD00023864
• PubChem SID: 24895940; 162096357
• PubChem CID: 95775

CALCULATED PROPERTIES

• Acid pKa: 3.2286575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6238196
• LogD (pH = 7.4): -2.813753
• Log P: 0.6265104
• Molar Refractivity: 42.1958 cm^3
• Polarizability: 15.624164 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C; 152°C
• Partition Coefficient: 0.77
• Hydrophobicity(logP): 0.556

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C8H8O4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05213667

MP Biomedicals Rare Chemical collection