3-methylhexan-3-ol

• ChemBase ID: 110905
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: CCCC(C)(O)CC
• Canonical SMILES: CCCC(CC)(O)C
• InChI: InChI=1S/C7H16O/c1-4-6-7(3,8)5-2/h8H,4-6H2,1-3H3
• InChIKey: KYWJZCSJMOILIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylhexan-3-ol
• IUPAC Traditional name: 3-methyl-3-hexanol
• Synonyms: 3-METHYL-3-HEXANOL; Ethyl methyl n-propyl carbinol; 3-Methyl-3-hexanol; 3-甲基-3-己醇

Database IDs

• CAS Number: 597-96-6
• EC Number: 209-910-4
• MDL Number: MFCD00021839
• Beilstein Number: 1719032
• PubChem SID: 162096190
• PubChem CID: 11708

CALCULATED PROPERTIES

• Acid pKa: 19.19781
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0249958
• LogD (pH = 7.4): 2.024996
• Log P: 2.024996
• Molar Refractivity: 35.7159 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: 143°C
• Flash Point: 45°C(113°F)
• Density: 0.823
• Refractive Index: 1.4235

Safety Information

• RTECS: MP0950000
• European Hazard Symbols: X
• UN Number: UN1987
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H302
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 05216900

MP Biomedicals Rare Chemical collection