2,6-dimethylocta-3,7-dien-2-ol

• ChemBase ID: 158431
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC(C/C=C/C(C)(C)O)C=C
• Canonical SMILES: C=CC(C/C=C/C(O)(C)C)C
• InChI: InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5-6,8-9,11H,1,7H2,2-4H3
• InChIKey: UPUNGXVJBANUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylocta-3,7-dien-2-ol
• IUPAC Traditional name: 2,6-dimethylocta-3,7-dien-2-ol
• Synonyms: 2,6-Dimethyl-3,7-octadien-2-ol; 2,6-二甲基-3,7-辛二烯-2-醇

Database IDs

• CAS Number: 51117-35-2
• MDL Number: MFCD01862907
• Beilstein Number: 2075633
• PubChem SID: 162252567; 24846485
• PubChem CID: 5363279

CALCULATED PROPERTIES

• Acid pKa: 17.78131
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6131966
• LogD (pH = 7.4): 2.6131966
• Log P: 2.6131966
• Molar Refractivity: 50.5502 cm^3
• Polarizability: 19.314552 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 163.4 °F; 73 °C
• Density: 0.855 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.452

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C10H18O