2-methyloxolane-2-carboxylic acid

• ChemBase ID: 17753
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C(=O)(C1(OCCC1)C)O
• Canonical SMILES: OC(=O)C1(C)CCCO1
• InChI: InChI=1S/C6H10O3/c1-6(5(7)8)3-2-4-9-6/h2-4H2,1H3,(H,7,8)
• InChIKey: WMQAQMYIZDJCDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyloxolane-2-carboxylic acid
• IUPAC Traditional name: 2-methyloxolane-2-carboxylic acid
• Synonyms: 2-Methyl-tetrahydro-furan-2-carboxylic acid; 2-methyltetrahydrofuran-2-carboxylic acid; 2-methyloxolane-2-carboxylic acid

Database IDs

• CAS Number: 61449-65-8
• MDL Number: MFCD06809613
• PubChem SID: 160981060
• PubChem CID: 3164326

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.5427265
• Log P: 0.6530524
• Molar Refractivity: 31.0967 cm^3
• Polarizability: 12.337922 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.9338415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.92004174

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.571

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%