1-hydroxycyclopentane-1-carboxylic acid

• ChemBase ID: 52880
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C1(CCCC1)(C(=O)O)O
• Canonical SMILES: OC(=O)C1(O)CCCC1
• InChI: InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)
• InChIKey: JJABOWZNFOCHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxycyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-hydroxycyclopentane-1-carboxylic acid
• Synonyms: 1-Hydroxy-cyclopentanecarboxylic acid; 1-Hydroxycyclopentanecarboxylic acid; 1-hydroxycyclopentanecarboxylic acid

Database IDs

• CAS Number: 16841-19-3
• MDL Number: MFCD00045414
• PubChem SID: 162057643
• PubChem CID: 117177

CALCULATED PROPERTIES

• Acid pKa: 3.9338183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.030861
• LogD (pH = 7.4): -2.653536
• Log P: 0.5422553
• Molar Refractivity: 30.7989 cm^3
• Polarizability: 12.270841 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 0.329

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C6H10O3

DETAILS

Sigma Aldrich - CBR00072

Other Notes
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Legal Information
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