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Details

Stereochemistry ACHIRAL
Molecular Formula C15H22O2
Molecular Weight 234.334
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3,5-DI-TERT-BUTYL-4-HYDROXYBENZALDEHYDE

SMILES

CC(C)(C)C1=CC(C=O)=CC(=C1O)C(C)(C)C

InChI

InChIKey=DOZRDZLFLOODMB-UHFFFAOYSA-N
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

HIDE SMILES / InChI

Molecular Formula C15H22O2
Molecular Weight 234.334
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

3,5-di-tert-butyl- 4-hydroxybenzaldehyde is metabolites of a food additive butylated hydroxytoluene (BHT). It has less prominent radical-scavenging activity than butylated hydroxytoluene. As the anthropogenic pollutant, it was detected in human breast adipose tissues. 3,5-di-tert-butyl- 4-hydroxybenzaldehyde was found in essential oil of Sphaeranthus indicus and in the capsules of Asclepias physocarpa. It is used as a reagent in the synthesis of a series of quinolinone-chalcones, which have anti-parasitic activity and in the synthesis of thiazolo[3,2-b][1,2,4]triazole-6(5H)-one derivatives (a potent analgesic and anti-inflammatory agents).

Approval Year

TargetsConditions

Conditions

ConditionModalityTargetsHighest PhaseProduct
PubMed

PubMed

TitleDatePubMed
Oxidative DNA damage and apoptosis induced by metabolites of butylated hydroxytoluene.
1998 Aug 1
Short synthesis of tert-butyl-hydroxylated 3,5-di-tert-butyl-4-hydroxybenzaldehyde: Synthesis of tert-butyl-hydroxylated S-2474.
2003 Feb 7
Monitoring of the antioxidant BHT and its metabolite BHT-CHO in German river water and ground water.
2004 Feb 5
Radical-scavenging activity of butylated hydroxytoluene (BHT) and its metabolites.
2004 Jul
Optimization of photocatalytic oxidation of 2,2',3,3'-tetrachlorobiphenyl.
2004 Jun 18
Monitoring of BHT-quinone and BHT-CHO in the gas of capsules of Asclepias physocarpa.
2006 May-Jun
Target and nontarget screening of organic micropollutants in water by solid-phase microextraction combined with gas chromatography/high-resolution time-of-flight mass spectrometry.
2007 Dec 15
Mechanisms of cytotoxicity of 2- or 2,6-di-tert-butylphenols and 2-methoxyphenols in terms of inhibition rate constant and a theoretical parameter.
2009 Feb
Searching for anthropogenic contaminants in human breast adipose tissues using gas chromatography-time-of-flight mass spectrometry.
2009 Jan
Patents

Sample Use Guides

In Vivo Use Guide
Unknown
Route of Administration: Unknown
The cytotoxicity (log 1/C, where C is 50% cytotoxic concentration) of 3,5-di-tert-butyl- 4-hydroxybenzaldehyde towards human submandibular gland carcinoma cells (HSG) and human gingival fibroblasts (HGF) was 2.25 and 2.1, respectively.
Substance Class Chemical
Created
by admin
on Fri Dec 15 18:32:11 GMT 2023
Edited
by admin
on Fri Dec 15 18:32:11 GMT 2023
Record UNII
95VTI93VUL
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3,5-DI-TERT-BUTYL-4-HYDROXYBENZALDEHYDE
Systematic Name English
NSC-14450
Code English
2,6-DI-TERT-BUTYL-4-FORMYLPHENOL
Systematic Name English
3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYBENZALDEHYDE
Systematic Name English
4-HYDROXY-3,5-DI-TERT-BUTYLBENZALDEHYDE
Systematic Name English
BENZALDEHYDE, 3,5-DI-TERT-BUTYL-4-HYDROXY-
Systematic Name English
BENZALDEHYDE, 3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXY-
Systematic Name English
3-TERT-BUTYL-2-HYDROXY-.BETA.,.BETA.,5-TRIMETHYLBENZENEETHYL-.BETA.-D-GLUCOSIDURONATE
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID7057658
Created by admin on Fri Dec 15 18:32:11 GMT 2023 , Edited by admin on Fri Dec 15 18:32:11 GMT 2023
PRIMARY
CAS
1620-98-0
Created by admin on Fri Dec 15 18:32:11 GMT 2023 , Edited by admin on Fri Dec 15 18:32:11 GMT 2023
PRIMARY
FDA UNII
95VTI93VUL
Created by admin on Fri Dec 15 18:32:11 GMT 2023 , Edited by admin on Fri Dec 15 18:32:11 GMT 2023
PRIMARY
PUBCHEM
73219
Created by admin on Fri Dec 15 18:32:11 GMT 2023 , Edited by admin on Fri Dec 15 18:32:11 GMT 2023
PRIMARY
ECHA (EC/EINECS)
216-592-0
Created by admin on Fri Dec 15 18:32:11 GMT 2023 , Edited by admin on Fri Dec 15 18:32:11 GMT 2023
PRIMARY
MESH
C513957
Created by admin on Fri Dec 15 18:32:11 GMT 2023 , Edited by admin on Fri Dec 15 18:32:11 GMT 2023
PRIMARY
NSC
14450
Created by admin on Fri Dec 15 18:32:11 GMT 2023 , Edited by admin on Fri Dec 15 18:32:11 GMT 2023
PRIMARY
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