(3R,6R)-octane-3,6-diol

• ChemBase ID: 139129
• Molecular Formular: C8H18O2
• Molecular Mass: 146.22732
• Monoisotopic Mass: 146.13067982
• SMILES: CC[C@H](CC[C@@H](CC)O)O
• Canonical SMILES: CC[C@H](CC[C@@H](CC)O)O
• InChI: InChI=1S/C8H18O2/c1-3-7(9)5-6-8(10)4-2/h7-10H,3-6H2,1-2H3/t7-,8-/m1/s1
• InChIKey: BCKOQWWRTRBSGR-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,6R)-octane-3,6-diol
• IUPAC Traditional name: (3R,6R)-octane-3,6-diol
• Synonyms: (3R,6R)-3,6-Octanediol; (3R,6R)-3,6-辛二醇

Database IDs

• CAS Number: 129619-37-0
• MDL Number: MFCD01631087
• Beilstein Number: 4780881
• PubChem SID: 162233379; 24851256
• PubChem CID: 2734541

CALCULATED PROPERTIES

• Acid pKa: 14.965571
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2468382
• LogD (pH = 7.4): 1.2468382
• Log P: 1.2468382
• Molar Refractivity: 41.9492 cm^3
• Polarizability: 16.702343 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC)
• Optical Purity: enantiomeric ratio: ≥99:1
• Empirical Formula (Hill Notation): C8H18O2

DETAILS

Sigma Aldrich - 18717

Application
Used as a convenient starting material for the preparation of enantiomerically pure bis(phospholano)ethane ligands.1