(2R,6R)-heptane-2,6-diol

• ChemBase ID: 139130
• Molecular Formular: C7H16O2
• Molecular Mass: 132.20074
• Monoisotopic Mass: 132.11502975
• SMILES: C[C@H](CCC[C@@H](C)O)O
• Canonical SMILES: C[C@H](CCC[C@H](O)C)O
• InChI: InChI=1S/C7H16O2/c1-6(8)4-3-5-7(2)9/h6-9H,3-5H2,1-2H3/t6-,7-/m1/s1
• InChIKey: OZIMXLFSRSPFAS-RNFRBKRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-heptane-2,6-diol
• IUPAC Traditional name: (2R,6R)-heptane-2,6-diol
• Synonyms: (2R,6R)-2,6-Heptanediol; (2R,6R)-2,6-庚二醇

Database IDs

• CAS Number: 143170-07-4
• MDL Number: MFCD04040046
• Beilstein Number: 6954914
• PubChem SID: 24865360; 162233380
• PubChem CID: 6992337

CALCULATED PROPERTIES

• Acid pKa: 17.683004
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.646362
• LogD (pH = 7.4): 0.64636207
• Log P: 0.64636207
• Molar Refractivity: 37.5022 cm^3
• Polarizability: 14.86285 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• 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: ≥99.0% (sum of enantiomers, GC)
• Optical Purity: enantiomeric ratio: ≥99:1% (GC)
• Empirical Formula (Hill Notation): C7H16O2