3,5-Di-tert-butyl-4-hydroxybenzaldehyde (HCID 73219)

Overview

3,5-di-tert-Butyl-4-hydroxybenzaldehyde is a hydroxybenzaldehyde.

Names & identifiers

Preferred name: 3,5-Di-tert-butyl-4-hydroxybenzaldehyde
IUPAC: 3,5-ditert-butyl-4-hydroxybenzaldehyde
English name: 3,5-Di-tert-butyl-4-hydroxybenzaldehyde
Molecular formula: C15H22O2
Molecular weight: 234.33

Names & synonyms

3,5-Di-tert-butyl-4-hydroxybenzaldehyde1620-98-03,5-ditert-butyl-4-hydroxybenzaldehydeBenzaldehyde, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-Benzaldehyde, 3,5-di-tert-butyl-4-hydroxy-BHT-CHODTXSID705765895VTI93VUL4-Hydroxy-3,5-di-tert-butylbenzaldehydeNSC-14450DTXCID8031447RefChem:91402

Show more names

3,5-BHT-OCHDibutylhydroxybenzaldehyde3,5-Bis(DitertButyl)-4-HydroxyBenzaldehyde3,5-4-BHT-ALDEHYDEAKOS BBS-00003212TIMTEC-BB SBB007996LABOTEST-BB LT00940202

216-592-0MFCD000088263,5-Di-t-butyl-4-hydroxybenzaldehyde3,5-bis(tert-butyl)-4-hydroxybenzaldehyde4-Formyl-2,6-di-tert-butylphenol2,6-Di-tert-Butyl-4-formylphenolNSC144503,5-bis(1,1-dimethylethyl)-4-hydroxybenzaldehyde

Database identifiers

CAS: 101100-38-3、1620-98-0
PubChem CID: 73219
DTXSID: DTXSID7057658
ChEMBL: CHEMBL225623
ChEBI: CHEBI:170060
UNII: 95VTI93VUL
EC Number: 216-592-0
Nikkaji: J148.925I

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 246

Experimental & physicochemical properties

Chemical ClassesAntioxidant

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section165.21 Å² [M+H]+

Physicochemical properties

Melting point: 186 · 186-190 °C
Boiling point: 336.66 °C · 336.66°C (rough estimate)
Density: 1.0031 · 1.0031 (rough estimate)
refractive index: 1.5542 · 1.5542 (estimate)
storage temp.: Inert atmosphere,Room Temperature
solubility: Soluble in hot methanol.
form: Crystalline Powder
pka: 8.33 · 8.33±0.40(Predicted)
color: Light yellow to yellow-beige
Sensitive: Air Sensitive
BRN: 982526 · 982526
Stability: Hygroscopic
InChI: InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3
InChIKey: DOZRDZLFLOODMB-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1
CAS DataBase Reference: 1620 · 1620-98-0(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 95 VTI93VUL · 95VTI93VUL
NIST Chemistry Reference: 3 · 3,5-Di-tert-butyl-4-hydroxybenzaldehyde(1620-98-0)
UNSPSC Code: 12352114 · 12352114
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi,T
Risk Statements: 36 · 36/37/38-36-25
Safety Statements: 24 · 24/25-45-26-36/37
WGK Germany: 3 · WGK 3
RTECS: 5610070 · CU5610070
Hazard Note: Irritant
HS Code: 29124990 · 29124990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 12 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: WGK 3
rtecs: CU5610070
hs_code: 29124990
risk_code: 36/37/38-36-25
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,T
hazard_note: Irritant
safety_code: 24/25-45-26-36/37
Storage Class: 11 - Combustible Solids
Hazard statements: H335-H315-H319
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses3,5-Di-tert-butyl-4-hydroxybenzaldehyde is employed as an OLED materials. It is also used as a pharmaceutical intermediate. The derivatives of this compound possess equipotent anti-inflammatory activities to indomethacin.