6-methyl-3,4-dihydro-2H-pyran-5-carboxylic acid

• ChemBase ID: 87152
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: O1C(=C(C(=O)O)CCC1)C
• Canonical SMILES: OC(=O)C1=C(C)OCCC1
• InChI: InChI=1S/C7H10O3/c1-5-6(7(8)9)3-2-4-10-5/h2-4H2,1H3,(H,8,9)
• InChIKey: LPCRMEXGDMZEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3,4-dihydro-2H-pyran-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-5,6-dihydro-4H-pyran-3-carboxylic acid
• Synonyms: 6-Methyl-3,4-dihydro-2H-pyran-5-carboxylic acid

Database IDs

• CAS Number: 5399-21-3
• MDL Number: MFCD00179417
• PubChem SID: 162074268
• PubChem CID: 79390

CALCULATED PROPERTIES

• Acid pKa: 4.8290586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26003253
• LogD (pH = 7.4): -2.0324874
• Log P: 0.49428785
• Molar Refractivity: 37.0659 cm^3
• Polarizability: 13.908292 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119°C
• Hydrophobicity(logP): 0.93

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%