2,5-dimethylhexane-2,5-diol

• ChemBase ID: 85600
• Molecular Formular: C8H18O2
• Molecular Mass: 146.22732
• Monoisotopic Mass: 146.13067982
• SMILES: OC(CCC(O)(C)C)(C)C
• Canonical SMILES: CC(CCC(O)(C)C)(O)C
• InChI: InChI=1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3
• InChIKey: ZWNMRZQYWRLGMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylhexane-2,5-diol
• IUPAC Traditional name: 2,5-hexanediol, 2,5-dimethyl-
• Synonyms: 2,5-Dimethyl-2,5-hexanediol; 2,5-DIHYDROXY-2,5-DIMETHYLHEXANE; 2,5-Dimethyl-2,5-hexanediol; 2,5-Dihydroxy-2,5-dimethylhexane; 2,5-Dimethylhexane-2,5-diol; 2,5-二甲基-2,5-己二醇; 2,5-二甲基-2,5-己烷二醇

Database IDs

• CAS Number: 110-03-2
• EC Number: 203-731-5
• MDL Number: MFCD00004473
• Beilstein Number: 1361437
• PubChem SID: 24848597; 162072716
• PubChem CID: 8031

CALCULATED PROPERTIES

• Acid pKa: 15.090435
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7629467
• LogD (pH = 7.4): 0.7629467
• Log P: 0.7629467
• Molar Refractivity: 42.1776 cm^3
• Polarizability: 16.702343 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90 °C(lit.); 87-91°C
• Boiling Point: 214-215 °C(lit.); 214-215°C
• Flash Point: 126°C(258°F); 127 °C; 260.6 °F
• Density: 0.898

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; R:36/37/38
• Safety Statements: 26; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H319
• GHS Precautionary statements: P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3)2C(OH)CH2CH2C(OH)(CH3)2

DETAILS

MP Biomedicals - 05209538

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 143618

Packaging
100, 500 g in poly bottle