3-methyloctan-3-ol

• ChemBase ID: 110736
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CCCCCC(C)(O)CC
• Canonical SMILES: CCCCCC(CC)(O)C
• InChI: InChI=1S/C9H20O/c1-4-6-7-8-9(3,10)5-2/h10H,4-8H2,1-3H3
• InChIKey: JEWXYDDSLPIBBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyloctan-3-ol
• IUPAC Traditional name: 3-methyl-3-octanol
• Synonyms: Amylethylmethylcarbinol; 2-Ethyl-2-heptanol; 3-Methyloctan-3-ol; 3-Methyl-3-octanol; n-Pentyl ethyl methyl carbinol; 3-METHYL-3-OCTANOL; 3-甲基-3-辛醇

Database IDs

• CAS Number: 5340-36-3
• EC Number: 226-276-4
• MDL Number: MFCD00021847
• PubChem SID: 24878001; 162095839
• PubChem CID: 21432
• Chemspider ID: 20143
• Wikipedia Title: 3-Methyl-3-octanol

CALCULATED PROPERTIES

• Acid pKa: 19.094189
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9141333
• LogD (pH = 7.4): 2.9141333
• Log P: 2.9141333
• Molar Refractivity: 44.9179 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 127 °C(lit.); 127°C; 83°C/18mm
• Flash Point: 161.6 °F; 72 °C; 72°C(162°F); 73 °C
• Density: 0.822 g/mL; 0.822 g/mL at 25 °C(lit.); 0.823
• Refractive Index: 1.4330; n20/D 1.433(lit.)

Safety Information

• RTECS: RH1405000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227-H303
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-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: 97%; 99%
• Linear Formula: CH3(CH2)4C(CH3)(OH)C2H5

DETAILS

Sigma Aldrich - 533890

Packaging
10 mL in glass bottle