2-methylpentane-2,4-diol

• ChemBase ID: 104348
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: CC(O)CC(C)(C)O
• Canonical SMILES: CC(CC(O)(C)C)O
• InChI: InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3
• InChIKey: SVTBMSDMJJWYQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpentane-2,4-diol
• IUPAC Traditional name: 2-methyl-2,4-pentanediol
• Synonyms: (±)-2-Methyl-2,4-pentanediol; MPD; Hexylene glycol; Diolane; 1,1,3-Trimethyltrimethylenediol; 2,4-Dihydroxy-2-methylpentane; 2-Methyl-2,4-pentanediol; 2-Methyl-2,4-pentanediol solution; Additive Screening Solution 02/Fluka kit no 78374; 2-Methyl-2,4-pentanediol 3 M solution; Hexylene glycol; R-(-)-2-METHYL-2,4-PENTANEDIOL; (+/-)-Hexylene glycol; (±)-2-Methyl-2,4-pentanediol; (±)-2-甲基-2,4-戊二醇; 2-甲基-2,4-戊二醇; (±)-2-甲基-2,4-戊二醇

Database IDs

• CAS Number: 107-41-5; 99210-90-9
• EC Number: 203-489-0
• MDL Number: MFCD00004547
• Beilstein Number: 1098298
• Merck Index: 144710
• PubChem SID: 24885763; 24885762; 162091624; 24897349
• PubChem CID: 7870
• Chemspider ID: 7582
• Unique Ingredient Identifier: KEH0A3F75J
• Wikipedia Title: 2-Methyl-2,4-pentanediol

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.03499263
• Log P: -0.034992624
• Molar Refractivity: 32.8948 cm^3
• Polarizability: 13.0251875 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.122619
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.034992624

PROPERTIES

Physical Property

• Solubility: H2O: soluble1 M at 20 °C, clear, colorless
• Melting Point: -40 °C(lit.); -40°C
• Boiling Point: 197 °C(lit.); 197°C
• Flash Point: 201.2 °F; 93°C(199°F); 94 °C
• Density: 0.922; 0.925 g/mL at 25 °C(lit.)
• Refractive Index: 1.4270; n20/D 1.427(lit.); n20/D 1.428
• Vapor Pressure: 0.02 mmHg ( 20 °C)
• Vapor Density: 4.1 (vs air)
• Absorption Wavelength: λ: 260 nm Amax: 0.01; λ: 280 nm Amax: 0.01
• pH: 6-8 (25 °C, 1 M in H2O)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• Storage Warning: Hygroscopic
• RTECS: SA0810000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/38
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Explode Limits: 7.4 %
• GHS Hazard statements: H315-H319; H315-H319-H227
• GHS Precautionary statements: P305 + P351 + P338; P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99% (GC); ≥99.0% (GC); 98%; 99%
• Grade: puriss.; purum
• Ignition Residue: ≤0.1%
• Impurities: ≤0.0005% Phosphorus (P); insoluble matter, passes filter test
• Cation Traces: Al: ≤0.0005%; Al: ≤1 mg/kg; As: ≤0.1 mg/kg; Ba: ≤1 mg/kg; Bi: ≤1 mg/kg; Ca: ≤0.0005%; Ca: ≤5 mg/kg; Cd: ≤1 mg/kg; Co: ≤1 mg/kg; Cr: ≤1 mg/kg; Cu: ≤0.0005%; Cu: ≤1 mg/kg; Fe: ≤0.0005%; Fe: ≤1 mg/kg; K: ≤0.005%; K: ≤20 mg/kg; Li: ≤1 mg/kg; Mg: ≤0.0005%; Mg: ≤1 mg/kg; Mn: ≤1 mg/kg; Mo: ≤1 mg/kg; Na: ≤0.005%; Na: ≤20 mg/kg; NH4+: ≤0.05%; Ni: ≤1 mg/kg; Pb: ≤0.001%; Pb: ≤1 mg/kg; Sr: ≤1 mg/kg; Zn: ≤0.0005%; Zn: ≤1 mg/kg
• Antion Traces: chloride (Cl-): ≤0.05%; chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤0.05%; sulfate (SO42-): ≤50 mg/kg
• λ: 1 M in H2O
• Product Line: BioUltra
• Linear Formula: CH3CH(OH)CH2C(CH3)2OH

DETAILS

MP Biomedicals - 02155620

Purity: 99%

Sigma Aldrich - M9671

包装
10, 50 g in glass bottle

Sigma Aldrich - 68338

Other Notes
Used in the crystallisation of proteins 1,2

Sigma Aldrich - 112100

Packaging
18 kg in steel drum
500 g in poly bottle
3 kg in poly bottle

Sigma Aldrich - 239550

Packaging
50 g in poly bottle

REFERENCES

• Reagent for crystallization of proteins.