2,5-di-tert-butylbenzene-1,4-diol

• ChemBase ID: 4198
• Molecular Formular: C14H22O2
• Molecular Mass: 222.32328
• Monoisotopic Mass: 222.16197994
• SMILES: Oc1c(cc(O)c(c1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: CC(c1cc(O)c(cc1O)C(C)(C)C)(C)C
• InChI: InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3
• InChIKey: JZODKRWQWUWGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-di-tert-butylbenzene-1,4-diol
• IUPAC Traditional name: 2,5-di-tert-butylhydroquinone
• Synonyms: 2,5-Di-tert-butylhydroquinone; DBHQ; BHQ; t-BUTYLATED HYDROQUINONE; 2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE; 2,5-Di-tert-butylhydroquinone; 2,5-Di-(tert-butyl)hydroquinone; 2,5-二叔丁基氢醌; 2,5-二-叔-丁基对苯二酚

Database IDs

• CAS Number: 88-58-4
• EC Number: 201-841-8
• MDL Number: MFCD00008825
• Beilstein Number: 2049542
• PubChem SID: 46508225; 160967630; 24847124; 24861465
• PubChem CID: 2374

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.356994
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4562216
• LogD (pH = 7.4): 4.455751
• Log P: 4.456228
• Molar Refractivity: 67.3516 cm^3
• Polarizability: 26.116655 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.19
• LOG S: -2.95
• Solubility (Water): 2.50e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 214-218°C; 216-218 °C; 216-218 °C(lit.); 217-219°C
• Boiling Point: 321°C
• Flash Point: >200°C(392°F)
• Auto Ignition Point: 790 °F
• Density: 1.070

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• RTECS: MX5160000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~99%; ≥97.0% (HPLC); 95+%; 97%; 98%; 98+%; 99%
• Grade: purum
• Linear Formula: [(CH3)3C]2C6H2-1,4-(OH)2

DETAILS

MP Biomedicals - 02195590

Purity: 99%

MP Biomedicals - 02158906

Purity: ~99%

DrugBank - DB04638

Drug information: experimental

Sigma Aldrich - 112976

Biochem/physiol Actions
Blocks calcium-dependent insulin signaling in human beta cells1
Packaging
1 kg in poly bottle
25, 500 g in poly bottle

Sigma Aldrich - 34710

Biochem/physiol Actions
Blocks calcium-dependent insulin signaling in human beta cells1