4-tert-butylbenzene-1,2-diol

• ChemBase ID: 108144
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: CC(C)(C)c1ccc(O)c(O)c1
• Canonical SMILES: Oc1ccc(cc1O)C(C)(C)C
• InChI: InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3
• InChIKey: XESZUVZBAMCAEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylbenzene-1,2-diol
• IUPAC Traditional name: 4-tert-butylcatechol
• Synonyms: para-tert-Butylcatechol; p-tert-Butylcatechol; t-Butyl catechol; p-t-Butylpyrocatechol; p-tert-Butylpyrocatechol; 4-t-Butylpyrocatechol; 4-tert-Butylpyrocatechol; 4-tert-Butylcatechol; 4-(tert-butyl)benzene-1,2-diol; 4-tert-Butylcatechol; p-tert-BUTYL CATECHOL; 4-tert-Butylcatechol solution; TBC; 4-叔丁基儿茶酚; 4-叔丁基儿茶酚 溶液; 4-叔丁基邻苯二酚

Database IDs

• CAS Number: 98-29-3
• EC Number: 202-653-9
• MDL Number: MFCD00002201
• Beilstein Number: 2043335
• PubChem SID: 162094016; 24853865; 24845610; 24853868; 24851787; 24847607; 24851785
• PubChem CID: 7381
• CHEMBL: 220845
• Chemspider ID: 7103
• Wikipedia Title: 4-tert-Butylcatechol

CALCULATED PROPERTIES

• Acid pKa: 9.467072
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.911125
• LogD (pH = 7.4): 2.9074893
• Log P: 2.9111714
• Molar Refractivity: 48.6857 cm^3
• Polarizability: 18.822369 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-56 °C; 52°C; 52-55 °C(lit.); 53-56 °C; 53-57°C; 56-58 °C
• Boiling Point: 141°C; 284-286°C; 285 °C(lit.)
• Flash Point: 113 °C; 151°C(303°F); 235.4 °F; 95 °F
• Density: 1.049
• Refractive Index: n20/D 1.508

Safety Information

• RTECS: UX1400000
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X; Harmful (Xn)
• UN Number: 2922; 2923; UN2923
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; 3; III
• Risk Statements: 10-20/21/22-34-39/23/24/25-43-51/53; 21/22-34-43-51/53; R:27
• Safety Statements: 26-36/37/39-45-57; 26-36/37/39-45-61; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H311-H314-H317-H332-H370-H411; H302-H311-H314-H317-H411; H311-H302-H317-H314-H318-H411-H401
• GHS Precautionary statements: P260-P273-P280-P305 + P351 + P338-P310; P260-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US); Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2922 8/PG 2; UN 2923 8/PG 3; UN 3286 3/PG 2

Product Information

• Purity: ≥95% (calc. based on dry substance, HPLC); ≥98% (calc. to the dried substance, GC); ≥98% (HPLC); ≥98.0%; ≥98.0% (HPLC); ≥99.0%; 97%; 98%
• Concentration: ≥85% in H2O
• Grade: SAJ first grade; technical
• Impurities: ≤1% 3,5-di-tert.-butylpyrocat. (HPLC); ≤15% methanol
• Loss on Drying: ≤15% loss on drying, 24 h (vacuum)
• Quality: flakes
• Appearance: liquid
• Linear Formula: (CH3)3CC6H3-1,2-(OH)2
• Empirical Formula (Hill Notation): C10H14O2

DETAILS

Sigma Aldrich - 124249

Application
Oxidation with laccase provides quinones which on reaction with dienes and oxidation afford naphthoquinones.1
Packaging
5, 500 g in glass bottle

Sigma Aldrich - 19671

Packaging
100 g in glass bottle

Sigma Aldrich - 19670

Packaging
100, 500 g in glass bottle

REFERENCES

• Radical inhibitor and antioxidant.