2,6-dimethylhept-6-en-2-ol

• ChemBase ID: 157804
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: CC(=C)CCCC(C)(C)O
• Canonical SMILES: CC(=C)CCCC(O)(C)C
• InChI: InChI=1S/C9H18O/c1-8(2)6-5-7-9(3,4)10/h10H,1,5-7H2,2-4H3
• InChIKey: ICHVSYBMEODCOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylhept-6-en-2-ol
• IUPAC Traditional name: 2,6-dimethylhept-6-en-2-ol
• Synonyms: 2,6-Dimethyl-6-hepten-2-ol; 2,6-二甲基-6-庚醇

Database IDs

• CAS Number: 32779-58-1
• MDL Number: MFCD01862906
• Beilstein Number: 1742422
• PubChem SID: 24846476; 162251941
• PubChem CID: 520592

CALCULATED PROPERTIES

• Acid pKa: 18.607813
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.330984
• LogD (pH = 7.4): 2.3309844
• Log P: 2.3309844
• Molar Refractivity: 44.72 cm^3
• Polarizability: 17.702093 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.844 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.444

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (GC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C9H18O