2-(3-methyloxetan-3-yl)acetic acid

• ChemBase ID: 61775
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C(=O)(CC1(COC1)C)O
• Canonical SMILES: OC(=O)CC1(C)COC1
• InChI: InChI=1S/C6H10O3/c1-6(2-5(7)8)3-9-4-6/h2-4H2,1H3,(H,7,8)
• InChIKey: CWBDORJPANBOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyloxetan-3-yl)acetic acid
• IUPAC Traditional name: (3-methyloxetan-3-yl)acetic acid
• Synonyms: 2-(3-Methyloxetan-3-yl)acetic acid

Database IDs

• CAS Number: 933727-35-6
• MDL Number: MFCD20444448
• PubChem SID: 162027516
• PubChem CID: 54758973

CALCULATED PROPERTIES

• Acid pKa: 4.425581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99904275
• LogD (pH = 7.4): -2.759165
• Log P: 0.10898627
• Molar Refractivity: 30.9346 cm^3
• Polarizability: 12.337922 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

Product Information

• Purity: 95%