methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate

• ChemBase ID: 70834
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: C(=O)(C(c1ccccc1)(O)C1CCCC1)OC
• Canonical SMILES: COC(=O)C(c1ccccc1)(C1CCCC1)O
• InChI: InChI=1S/C14H18O3/c1-17-13(15)14(16,12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12,16H,5-6,9-10H2,1H3
• InChIKey: FGMUSNHTKNGVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
• IUPAC Traditional name: methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
• Synonyms: Methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate; METHYL CYCLOPENTYL PHENYL GLYCOLATE; α-Cyclopentyl-α-hydroxy-benzeneacetic Acid Methyl Ester; α-Cyclopentyl-mandelic Acid Methyl Ester; Methyl Cyclopentylphenylglycolate; NSC 93811; Methyl α-Cyclopentylmandelate

Database IDs

• CAS Number: 19833-96-6
• MDL Number: MFCD00019295
• PubChem SID: 162036543
• PubChem CID: 89233

CALCULATED PROPERTIES

• Acid pKa: 11.5376835
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.787402
• LogD (pH = 7.4): 2.7873707
• Log P: 2.7874022
• Molar Refractivity: 64.5816 cm^3
• Polarizability: 25.70796 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%