2-[1-(hydroxymethyl)cyclopropyl]acetic acid

• ChemBase ID: 52752
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C1CC1(CC(=O)O)CO
• Canonical SMILES: OCC1(CC1)CC(=O)O
• InChI: InChI=1S/C6H10O3/c7-4-6(1-2-6)3-5(8)9/h7H,1-4H2,(H,8,9)
• InChIKey: OVMNWDIMDCLADX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(hydroxymethyl)cyclopropyl]acetic acid
• IUPAC Traditional name: 2-[1-(hydroxymethyl)cyclopropyl]acetic acid; [1-(hydroxymethyl)cyclopropyl]acetic acid
• Synonyms: 2-(1-(Hydroxymethyl)cyclopropyl)acetic acid; 2-[1-(hydroxymethyl)cyclopropyl]acetic acid

Database IDs

• CAS Number: 869066-83-1
• MDL Number: MFCD17011836
• PubChem SID: 162057515
• PubChem CID: 22404474

CALCULATED PROPERTIES

• Acid pKa: 4.426604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3427613
• LogD (pH = 7.4): -3.1030242
• Log P: -0.23567204
• Molar Refractivity: 30.8678 cm^3
• Polarizability: 12.270841 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): -0.147

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%