2-cyclohexyl-2-hydroxy-2-phenylacetic acid

• ChemBase ID: 13070
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: c1cccc(c1)C(C(=O)O)(O)C1CCCCC1
• Canonical SMILES: OC(=O)C(c1ccccc1)(C1CCCCC1)O
• InChI: InChI=1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)
• InChIKey: YTRNSQPXEDGWMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-2-hydroxy-2-phenylacetic acid
• IUPAC Traditional name: cyclohexyl(hydroxy)phenylacetic acid
• Synonyms: 2-Cyclohexyl-2-hydroxy-2-phenylacetic acid; α-Cyclohexylmandelic acid; 2-Cyclohexylmandelicacid; Cyclohexylphenylglycolic Acid; 2-Cyclohexyl-2-hydroxy-phenylacetic Acid; 2-Cyclohexyl-2-hydroxy-2-phenylacetic acid; Cyclohexyl-hydroxy-phenyl-acetic acid; 2-环己基-2-羟基-2-苯乙酸; α-环己基扁桃酸

Database IDs

• CAS Number: 4335-77-7
• EC Number: 224-380-4
• MDL Number: MFCD00194543
• PubChem SID: 160976377
• PubChem CID: 97700

CALCULATED PROPERTIES

• Acid pKa: 4.027028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6025267
• LogD (pH = 7.4): -0.057286497
• Log P: 3.0860767
• Molar Refractivity: 64.4135 cm^3
• Polarizability: 25.455631 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 161-163°C; 170-175 °C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• RTECS: GV2770000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C14H18O3

DETAILS

Sigma Aldrich - 706418

Packaging
5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 706418.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.