5-methylhexan-2-ol

• ChemBase ID: 146132
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: CC(C)CCC(C)O
• Canonical SMILES: CC(CCC(O)C)C
• InChI: InChI=1S/C7H16O/c1-6(2)4-5-7(3)8/h6-8H,4-5H2,1-3H3
• InChIKey: ZDVJGWXFXGJSIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylhexan-2-ol
• IUPAC Traditional name: 5-methyl-2-hexanol
• Synonyms: Methyl isopentyl carbinol; Isopentyl methyl carbinol; 5-Methyl-2-hexanol; 5-甲基-2-己醇

Database IDs

• CAS Number: 627-59-8
• EC Number: 211-004-9
• MDL Number: MFCD00004558
• Beilstein Number: 1731619
• PubChem SID: 24851393; 162240331
• PubChem CID: 12323

CALCULATED PROPERTIES

• Acid pKa: 17.609037
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9534847
• LogD (pH = 7.4): 1.9534848
• Log P: 1.9534848
• Molar Refractivity: 35.7033 cm^3
• Polarizability: 14.24668 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148-150 °C(lit.); 148-150°C
• Flash Point: 30 °C; 46°C(114°F); 86 °F
• Density: 0.819; 0.819 g/mL at 25 °C(lit.)
• Refractive Index: 1.4170; n20/D 1.417(lit.)

Safety Information

• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: (CH3)2CHCH2CH2CHOHCH3

DETAILS

Sigma Aldrich - 189731

Packaging
25 g in glass bottle