ethyl (2S)-4-cyclohexyl-2-hydroxybutanoate

• ChemBase ID: 152805
• Molecular Formular: C12H22O3
• Molecular Mass: 214.30128
• Monoisotopic Mass: 214.15689456
• SMILES: CCOC(=O)[C@H](CCC1CCCCC1)O
• Canonical SMILES: CCOC(=O)[C@H](CCC1CCCCC1)O
• InChI: InChI=1S/C12H22O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h10-11,13H,2-9H2,1H3/t11-/m0/s1
• InChIKey: QBVDXURIWZBADP-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-4-cyclohexyl-2-hydroxybutanoate
• IUPAC Traditional name: ethyl (2S)-4-cyclohexyl-2-hydroxybutanoate
• Synonyms: (+)-Ethyl (S)-2-hydroxy-4-cyclohexylbutyrate; (+)-(S)-2-羟基-4-环己基丁酸乙酯

Database IDs

• MDL Number: MFCD03095458
• Beilstein Number: 8982877
• PubChem SID: 24886400; 162246948
• PubChem CID: 12062734

CALCULATED PROPERTIES

• Acid pKa: 12.706653
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5995314
• LogD (pH = 7.4): 2.5995293
• Log P: 2.5995314
• Molar Refractivity: 58.6329 cm^3
• Polarizability: 23.493502 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.462
• Optical Rotation: [α]20/D +2.5±0.5°, c = 1% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC)
• Optical Purity: enantiomeric ratio: ≥99:1 (HPLC)
• Empirical Formula (Hill Notation): C12H22O3

DETAILS

Sigma Aldrich - 72437

Packaging
10 g in glass bottle