2-methylpentan-2-ol

• ChemBase ID: 109819
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: CCCC(C)(C)O
• Canonical SMILES: CCCC(O)(C)C
• InChI: InChI=1S/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3
• InChIKey: WFRBDWRZVBPBDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpentan-2-ol
• IUPAC Traditional name: 2-methyl-2-pentanol
• Synonyms: DIMETHYLPROPYLCARBINOL; 2-Methylpentan-2-ol; 2-Methyl-2-pentanol; Dimethyl n-propyl carbinol; 2-methylpentan-2-ol; Dimethyl propyl carbinol; 2-Methyl-2-pentanol; 二甲基丙基甲醇; 2-甲基-2-戊醇

Database IDs

• CAS Number: 590-36-3
• EC Number: 209-681-0
• MDL Number: MFCD00004485
• Beilstein Number: 1718951
• PubChem SID: 162095203; 24847011; 24885780
• PubChem CID: 11543
• CHEMBL: 450417
• Chemspider ID: 11056
• Wikipedia Title: 2-Methyl-2-pentanol

CALCULATED PROPERTIES

• Acid pKa: 18.657595
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5024736
• LogD (pH = 7.4): 1.5024736
• Log P: 1.5024736
• Molar Refractivity: 31.1919 cm^3
• Polarizability: 12.4019375 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 33 g/L in water; soluble in ethanol, diethyl ether
• Apperance: colorless liquid
• Melting Point: -103 °C; -103°C; -109 - -107°C; -109--107 °C(lit.)
• Boiling Point: 120-122 °C(lit.); 120-122°C; 121.1 °C
• Flash Point: 30 °C; 30°C(86°F); 86 °F
• Density: 0.810; 0.835 g/mL at 25 °C(lit.); 0.8350 g/cm^3 at 20 °C
• Refractive Index: 1.4100; n20/D 1.411; n20/D 1.411(lit.)
• Hydrophobicity(logP): 1.531

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2560; UN2560
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37; 10-36/37/38; R:10
• Safety Statements: 26; 26-36; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H226-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2560 3/PG 3

Product Information

• Purity: ≥98.5% (GC); 95%; 99%
• Grade: puriss.
• Linear Formula: CH3CH2CH2C(CH3)2OH

DETAILS

MP Biomedicals - 05212710

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 111120

Packaging
10, 25 g in glass bottle