3,5-Di-tert-butyl-4-hydroxybenzaldehyde
Basic information
- CAS
101100-38-3- Standard SMILES
CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O- InChIKey
DOZRDZLFLOODMB-UHFFFAOYSA-N- Molecular formula
- C15H22O2
- Average molar mass
- 234.33 g/mol
- Monoisotopic mass
- 234.16197994
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-hydroxybenzaldehyde1620-98-0Benzaldehyde, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-3,5-ditert-butyl-4-hydroxybenzaldehydeBenzaldehyde, 3,5-di-tert-butyl-4-hydroxy-BHT-CHODTXSID70576584-Hydroxy-3,5-di-tert-butylbenzaldehyde95VTI93VULNSC-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-formylphenol3,5-bis(1,1-dimethylethyl)-4-hydroxybenzaldehydeNSC14450
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 Ų
- 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 Ų [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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
232 records
Compound notes
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