(2R,5R)-hexane-2,5-diol

• ChemBase ID: 152176
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: C[C@H](CC[C@@H](C)O)O
• Canonical SMILES: C[C@H](CC[C@H](O)C)O
• InChI: InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m1/s1
• InChIKey: OHMBHFSEKCCCBW-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R)-hexane-2,5-diol
• IUPAC Traditional name: (2R,5R)-hexane-2,5-diol
• Synonyms: (2R,5R)-2,5-Hexanediol; (2R,5R)-2,5-己二醇

Database IDs

• CAS Number: 17299-07-9
• MDL Number: MFCD00142339
• Beilstein Number: 1719251
• PubChem SID: 24874655; 162246321
• PubChem CID: 2733360

CALCULATED PROPERTIES

• Acid pKa: 15.358763
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.20179337
• LogD (pH = 7.4): 0.20179337
• Log P: 0.20179337
• Molar Refractivity: 32.9012 cm^3
• Polarizability: 13.0251875 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54 °C
• Optical Rotation: [α]20/D -35±2°, c = 9% in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC)
• Optical Purity: enantiomeric ratio: ≥99.5:0.5 (GC)
• Empirical Formula (Hill Notation): C6H14O2

DETAILS

Sigma Aldrich - 52792

Other Notes
Chiral building for the synthesis of C2 symmetric chiral ligands, e.g. (S,S)-2,5-dimethylpyrrolidine1,2,3
Packaging
1 g in glass bottle