2,4-dimethylpentane-2,4-diol

• ChemBase ID: 146307
• Molecular Formular: C7H16O2
• Molecular Mass: 132.20074
• Monoisotopic Mass: 132.11502975
• SMILES: CC(C)(CC(C)(C)O)O
• Canonical SMILES: CC(CC(O)(C)C)(O)C
• InChI: InChI=1S/C7H16O2/c1-6(2,8)5-7(3,4)9/h8-9H,5H2,1-4H3
• InChIKey: DBTGFWMBFZBBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylpentane-2,4-diol
• IUPAC Traditional name: 2,4-dimethylpentane-2,4-diol
• Synonyms: 2,4-Dimethyl-2,4-pentanediol; 2,4-二甲基-2,4-戊二醇

Database IDs

• CAS Number: 24892-49-7
• MDL Number: MFCD00012306
• Beilstein Number: 1304453
• PubChem SID: 162240505; 24858427
• PubChem CID: 141153

CALCULATED PROPERTIES

• Acid pKa: 15.003342
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.24558404
• LogD (pH = 7.4): 0.24558404
• Log P: 0.24558404
• Molar Refractivity: 37.533 cm^3
• Polarizability: 14.86285 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-100 °C/14 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 0.92 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.433(lit.); n20/D 1.434

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: CH3C(OH)(CH3)CH2C(OH)(CH3)2

DETAILS

Sigma Aldrich - 305383

Packaging
1, 5 g in glass bottle
Application
Its Cr(VI) ester catalyzes the peroxyacetic acid oxidation of secondary alcohols to ketones. The chromate ester is easily prepared in situ.1

Sigma Aldrich - 41128

Other Notes
Intermediate; the cyclic chromate ester, prepared in-situ with CrO3, serves as catalyst in oxidation and hydroxylation reactions with hydro peroxy-compounds1,2