2,6-dimethylheptan-4-ol

• ChemBase ID: 139164
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CC(C)CC(CC(C)C)O
• Canonical SMILES: OC(CC(C)C)CC(C)C
• InChI: InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3
• InChIKey: HXQPUEQDBSPXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylheptan-4-ol
• IUPAC Traditional name: 2,6-dimethyl-4-heptanol
• Synonyms: 2,6-Dimethyl-4-heptanol; 2,6-Dimethyl- 4-heptanol; 2,6-Dimethyl-4-heptyl Alcohol; NSC 62683; DIBC; Diisobutylcarbinol; 2,6-二甲基-4-庚醇

Database IDs

• CAS Number: 108-82-7
• EC Number: 203-619-6
• MDL Number: MFCD00008944
• PubChem SID: 24878539; 162233412
• PubChem CID: 7957

CALCULATED PROPERTIES

• Acid pKa: 19.131653
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7630262
• LogD (pH = 7.4): 2.7630262
• Log P: 2.7630262
• Molar Refractivity: 44.7759 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 178 °C(lit.)
• Flash Point: 150.8 °F; 66 °C
• Density: 0.809 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.423(lit.)

Safety Information

• RTECS: MJ3325000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 80%; 90%
• Grade: technical grade
• Linear Formula: CH3CH(CH3)CH2CH(OH)CH2CH(CH3)CH3

DETAILS

Sigma Aldrich - 292974

Other Notes
remainder 2-heptanol

Sigma Aldrich - 541486

Packaging
1 L in glass bottle
250 mL in glass bottle

Toronto Research Chemicals - D455450

Diisobutylcarbinol is used as a fragrance ingredient.

REFERENCES

• McGinty, D., et al.: Food Chem. Toxicol., 48, 89 (2010)