2-(oxan-3-yl)acetic acid

• ChemBase ID: 36970
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C1COCC(C1)CC(=O)O
• Canonical SMILES: OC(=O)CC1CCCOC1
• InChI: InChI=1S/C7H12O3/c8-7(9)4-6-2-1-3-10-5-6/h6H,1-5H2,(H,8,9)
• InChIKey: FXLVHFGMKHRPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-3-yl)acetic acid
• IUPAC Traditional name: oxan-3-ylacetic acid
• Synonyms: Tetrahydro-2H-pyran-3-ylacetic acid

Database IDs

• CAS Number: 102539-71-9
• MDL Number: MFCD10700199
• PubChem SID: 161000277
• PubChem CID: 22965767

CALCULATED PROPERTIES

• Acid pKa: 4.550906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5300137
• LogD (pH = 7.4): -2.3031561
• Log P: 0.46421528
• Molar Refractivity: 35.8925 cm^3
• Polarizability: 14.158536 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false