(2S)-2-cyclohexyl-2-hydroxyacetic acid

• ChemBase ID: 150669
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C1CCC(CC1)[C@@H](C(=O)O)O
• Canonical SMILES: O[C@H](C(=O)O)C1CCCCC1
• InChI: InChI=1S/C8H14O3/c9-7(8(10)11)6-4-2-1-3-5-6/h6-7,9H,1-5H2,(H,10,11)/t7-/m0/s1
• InChIKey: RRDPWAPIJGSANI-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-cyclohexyl-2-hydroxyacetic acid
• IUPAC Traditional name: (S)-cyclohexyl(hydroxy)acetic acid
• Synonyms: (S)-α-Hydroxycyclohexaneacetic acid; (S)-(+)-Cyclohexylhydroxyacetic acid; (S)-(+)-Hexahydromandelic acid; (S)-α-羟基环己烷乙酸; (S)-(+)-环己基羟基乙酸; (S)-(+)-六氢扁桃酸

Database IDs

• CAS Number: 61475-31-8
• MDL Number: MFCD00057821
• Beilstein Number: 4663647
• PubChem SID: 162244830; 24858169; 24874483
• PubChem CID: 819912

CALCULATED PROPERTIES

• Acid pKa: 4.1968994
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.035974357
• LogD (pH = 7.4): -1.749918
• Log P: 1.2856458
• Molar Refractivity: 39.8362 cm^3
• Polarizability: 15.915163 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-130 °C; 127-130 °C(lit.)
• Optical Rotation: [α]18/D +23°, c = 1 in acetic acid; [α]20/D +23±1°, c = 1% in acetic acid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (sum of enantiomers, HPLC); 98%
• Grade: purum
• Linear Formula: C6H11CH(OH)CO2H

DETAILS

Sigma Aldrich - 301159

Packaging
1 g in glass bottle