3,5-Di-tert-butyl-4-hydroxybenzaldehyde

Details

• Internal ID: dfefb2ad-b424-44e9-ab17-fe6f42f94921
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: 3,5-ditert-butyl-4-hydroxybenzaldehyde
• SMILES (Canonical): CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=O
• SMILES (Isomeric): CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=O
• 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
• InChI Key: DOZRDZLFLOODMB-UHFFFAOYSA-N
• Popularity: 151 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 1620-98-0
• Benzaldehyde, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-
• 3,5-ditert-butyl-4-hydroxybenzaldehyde
• Benzaldehyde, 3,5-di-tert-butyl-4-hydroxy-
• BHT-CHO
• 95VTI93VUL
• DTXSID7057658
• NSC-14450
• 4-Hydroxy-3,5-di-tert-butylbenzaldehyde
• DTXCID8031447
• RefChem:91402
• 216-592-0
• MFCD00008826
• 3,5-Di-t-butyl-4-hydroxybenzaldehyde
• 3,5-ditert-Butyl-4-hydroxy-benzaldehyde
• 3,5-bis(tert-butyl)-4-hydroxybenzaldehyde
• NSC14450
• 4-Formyl-2,6-di-tert-butylphenol
• 3,5-bis(1,1-dimethylethyl)-4-hydroxybenzaldehyde
• EINECS 216-592-0
• NSC 14450
• UNII-95VTI93VUL
• BRN 0982526
• 3,5-Di-tert-butyl-4-hydroxy-benzaldehyde
• 2,6-Di-tert-Butyl-4-formylphenol
• 3,5-di(Tert-butyl)-4-hydroxybenzaldehyde
• 3,5-Di-tert-Butyl-4-hydroxybenzylaldehyde
• SCHEMBL85764
• 4-08-00-00601 (Beilstein Handbook Reference)
• CHEMBL225623
• SCHEMBL2168908
• SCHEMBL22930710
• CHEBI:170060
• MAADFVPSLRWBIA-UHFFFAOYSA-N
• BCP04892
• Tox21_113770
• 3,5-di-t-butyl4-hydroxybenzaldehyde
• BBL010515
• SBB007996
• STK397393
• AKOS000113376
• CS-W012903
• FD36840
• MS-3676
• 3,5,-di-t-butyl-4-hydroxybenzaldehyde
• 3,5-Di-t-butyl-4-hydroxy benzaldehyde
• 3,5-ditert.butyl-4-hydroxybenzaldehyde
• 3,5-di tert.butyl-4-hydroxybenzaldehyde
• 3,5-di-tert-butyl 4-hydroxybenzaldehyde
• 3,5-di-tert.butyl-4-hydroxybenzaldehyde
• Benzaldehyde,5-di-tert-butyl-4-hydroxy-
• NCGC00253643-01
• NCGC00253643-02
• AC-10539
• 3,5- di-tert-butyl-4-hydroxybenzaldehyde
• 3,5-di-tert-butyl-4-hydrox-ybenzaldehyde
• 3,5-di-tert.-butyl-4-hydroxybenzaldehyde
• 3,5-di-tert.butyl-4-hydroxy benzaldehyde
• 4-hydroxy-3,5-di-tert.-butylbenzaldehyde
• CAS-1620-98-0
• Benzaldehyde, 4-hydroxy-3,5-di-tert-butyl
• DB-022118
• 3,5-di-tertiary-butyl-4-hydroxybenzaldehyde
• NS00009935
• ST45141410
• EN300-17563
• Benzoic aldehyde, 3,5-di-t-butyl-4-hydroxy-
• AB01324450-02
• 3,5-di0T0butyl-4-hydroxybenzaldehyde*hemihydrate
• 620D980
• AE-641/02487004
• Benzaldehyde,5-bis(1,1-dimethylethyl)-4-hydroxy-
• F078514
• SR-01000944840
• 3,5-Ditert-butyl-4-hydroxybenzaldehyde, AldrichCPR
• SR-01000944840-1
• 4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzaldehyde
• Q27271830
• Z56957492
• F1673-1281
• 2,6-Ditert-butyl-4-(hydroxymethylene)-2,5-cyclohexadien-1-one #
• 2,3,5,6-Detetrahydrocyclohexanone, 2,6-di-t-butyl-4-hydroxymethylene-
• 3-TERT-BUTYL-2-HYDROXY-.BETA.,.BETA.,5-TRIMETHYLBENZENEETHYL-.BETA.-D-GLUCOSIDURONATE
• InChI=1/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6836	68.36%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.9271	92.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8448	84.48%
OATP1B3 inhibitior	+	0.9745	97.45%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9269	92.69%
P-glycoprotein inhibitior	-	0.9469	94.69%
P-glycoprotein substrate	-	0.9699	96.99%
CYP3A4 substrate	-	0.6671	66.71%
CYP2C9 substrate	-	0.7752	77.52%
CYP2D6 substrate	-	0.7703	77.03%
CYP3A4 inhibition	-	0.7710	77.10%
CYP2C9 inhibition	-	0.9324	93.24%
CYP2C19 inhibition	-	0.9153	91.53%
CYP2D6 inhibition	-	0.8708	87.08%
CYP1A2 inhibition	+	0.8497	84.97%
CYP2C8 inhibition	-	0.9220	92.20%
CYP inhibitory promiscuity	-	0.8326	83.26%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7135	71.35%
Carcinogenicity (trinary)	Non-required	0.7375	73.75%
Eye corrosion	+	0.9007	90.07%
Eye irritation	+	0.9937	99.37%
Skin irritation	+	0.8214	82.14%
Skin corrosion	+	0.6047	60.47%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8168	81.68%
Micronuclear	-	0.7967	79.67%
Hepatotoxicity	+	0.7303	73.03%
skin sensitisation	+	0.8052	80.52%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.4642	46.42%
Acute Oral Toxicity (c)	III	0.8991	89.91%
Estrogen receptor binding	+	0.6284	62.84%
Androgen receptor binding	-	0.8176	81.76%
Thyroid receptor binding	+	0.5529	55.29%
Glucocorticoid receptor binding	+	0.5581	55.81%
Aromatase binding	-	0.6292	62.92%
PPAR gamma	-	0.7350	73.50%
Honey bee toxicity	-	0.9677	96.77%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9209	92.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.68%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.99%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	91.96%	98.11%
CHEMBL3401	O75469	Pregnane X receptor	90.13%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.37%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.87%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.24%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	80.03%	91.49%

Plants that contains it

• Cornus officinalis

Cross-Links

• PubChem: 73219
• NPASS: NPC174087