6-methylheptan-2-ol

• ChemBase ID: 107393
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CC(C)CCCC(C)O
• Canonical SMILES: CC(CCCC(O)C)C
• InChI: InChI=1S/C8H18O/c1-7(2)5-4-6-8(3)9/h7-9H,4-6H2,1-3H3
• InChIKey: FCOUHTHQYOMLJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylheptan-2-ol
• IUPAC Traditional name: 6-methyl-2-heptanol
• Synonyms: 6-METHYL-2-HEPTANOL; 6-Methyl-2-heptanol; 6-甲基-2-庚醇

Database IDs

• CAS Number: 4730-22-7
• EC Number: 225-232-1
• MDL Number: MFCD00004562
• PubChem SID: 162093986; 24896952
• PubChem CID: 96476

CALCULATED PROPERTIES

• Acid pKa: 17.683056
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3980534
• LogD (pH = 7.4): 2.3980534
• Log P: 2.3980534
• Molar Refractivity: 40.3043 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 171-172 °C(lit.)
• Flash Point: 153 °F; 67 °C
• Density: 0.803 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.424(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Linear Formula: (CH3)2CH(CH2)3CH(OH)CH3

DETAILS

MP Biomedicals - 05203522

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M48171

Packaging
5 g in glass bottle