(2R)-hexan-2-ol

• ChemBase ID: 148520
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: CCCC[C@@H](C)O
• Canonical SMILES: CCCC[C@H](O)C
• InChI: InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3/t6-/m1/s1
• InChIKey: QNVRIHYSUZMSGM-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-hexan-2-ol
• IUPAC Traditional name: (2R)-hexan-2-ol
• Synonyms: (R)-(-)-2-Hexanol; (R)-(-)-2-己醇

Database IDs

• CAS Number: 26549-24-6
• MDL Number: MFCD00065954
• Beilstein Number: 1718998
• PubChem SID: 162242695; 24860794
• PubChem CID: 6993810

CALCULATED PROPERTIES

• Acid pKa: 17.683067
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6664656
• LogD (pH = 7.4): 1.6664656
• Log P: 1.6664656
• Molar Refractivity: 31.1547 cm^3
• Polarizability: 12.4019375 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-138 °C(lit.)
• Flash Point: 123.8 °F; 51 °C
• Density: 0.814 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.414(lit.)
• Optical Rotation: [α]24/D -11°, neat

Safety Information

• UN Number: 2282
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2282 3/PG 3

Product Information

• Purity: 99%
• Linear Formula: CH3(CH2)3CH(OH)CH3

DETAILS

Sigma Aldrich - 340308

Application
Used in the preparation of key intermediates for model studies in the total synthesis of antivirally active glycolipid cycloviracin B1.1
Packaging
1 g in glass bottle