(1S)-1-[2,4,6-tris(propan-2-yl)phenyl]ethan-1-ol

• ChemBase ID: 43844
• Molecular Formular: C17H28O
• Molecular Mass: 248.40362
• Monoisotopic Mass: 248.21401552
• SMILES: c1(c(c(cc(c1)C(C)C)C(C)C)[C@@H](O)C)C(C)C
• Canonical SMILES: CC(c1cc(C(C)C)c(c(c1)C(C)C)[C@@H](O)C)C
• InChI: InChI=1S/C17H28O/c1-10(2)14-8-15(11(3)4)17(13(7)18)16(9-14)12(5)6/h8-13,18H,1-7H3/t13-/m0/s1
• InChIKey: VYKPQIIFUMKNLF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[2,4,6-tris(propan-2-yl)phenyl]ethan-1-ol
• IUPAC Traditional name: (1S)-1-(2,4,6-triisopropylphenyl)ethanol
• Synonyms: (S)-Stericol; (S)-Stericol®; (S)-(-)-1-(2,4,6-Triisopropylphenyl)ethanol; (S)-(-)-STERICOL; (S)-(-)-1-(2,4,6-三异丙基苯基)乙醇

Database IDs

• CAS Number: 102225-88-7
• MDL Number: MFCD09836213
• PubChem SID: 162048607
• PubChem CID: 10890276

CALCULATED PROPERTIES

• Acid pKa: 14.82695
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.3574986
• LogD (pH = 7.4): 5.3574986
• Log P: 5.3574986
• Molar Refractivity: 79.8651 cm^3
• Polarizability: 31.01293 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 88 °C; 88°C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.5% (HPLC); 99%; 99.9%
• Optical Purity: enantiomeric ratio: ≥98:2 (HPLC)
• Empirical Formula (Hill Notation): C17H28O

DETAILS

Sigma Aldrich - 672483

Packaging
500 mg in glass bottle
Application
R(+) & S(-) Stericol Chiral Auxiliaries
Legal Information
Stericol is a registered trademark of Université Joseph Fourier