4-Isopropylphenol

Details

• Internal ID: 1d05372a-1ce4-4f39-9540-8e65459cae47
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Cumenes
• IUPAC Name: 4-propan-2-ylphenol
• SMILES (Canonical): CC(C)C1=CC=C(C=C1)O
• SMILES (Isomeric): CC(C)C1=CC=C(C=C1)O
• InChI: InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3
• InChI Key: YQUQWHNMBPIWGK-UHFFFAOYSA-N
• Popularity: 243 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O
• Molecular Weight: 136.19 g/mol
• Exact Mass: 136.088815002 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.90

Synonyms

• 99-89-8
• P-ISOPROPYLPHENOL
• p-Cumenol
• 4-(1-Methylethyl)phenol
• Australol
• Phenol, 4-(1-methylethyl)-
• 1-Hydroxy-4-isopropylbenzene
• 4-(Propan-2-Yl)Phenol
• 4-Isopropyl phenol
• 4-propan-2-ylphenol
• para-isopropylphenol
• 4-Hydroxycumene
• Phenol, p-isopropyl-
• Prodox 133
• 4-Isopropyl-phenol
• 4-iso-Propylphenol
• p-ISOPROPYL PHENOL
• NSC 1888
• 4-iso-Propylphenol-d12
• MFCD00002372
• Phenol, (1-methylethyl)-
• DTXSID5042299
• 9F59JOO816
• NSC-1888
• 1219805-27-2
• P-Cuminol
• EINECS 202-798-8
• BRN 1363564
• p-hydroxycumene
• UNII-9F59JOO816
• 4-(1-Methylethyl)phenol; Propofol Imp. H (EP); Propofol Impurity H
• paraisopropylphenol
• 4-Isopropylphenol, 98%
• ISOPROPYLPHENOL, P-
• SCHEMBL28954
• 4-06-00-03215 (Beilstein Handbook Reference)
• CHEMBL29966
• SCHEMBL8987962
• DTXCID3022299
• WLN: QR DY1 & 1
• NSC1888
• CHEBI:167172
• HMS1789L08
• STR08167
• Tox21_301323
• AKOS000121483
• CAS-99-89-8
• NCGC00255837-01
• NCGC00337683-01
• PD065569
• PROPOFOL IMPURITY H [EP IMPURITY]
• CS-0020286
• FT-0618842
• I0262
• EN300-16601
• D72532
• AB01329173-02
• AE-562/43459027
• W-100011
• Q27272471
• Z56347200
• F0001-2340
• InChI=1/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H
• H3Z

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	96.63%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.45%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.19%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.31%	94.45%
CHEMBL4208	P20618	Proteasome component C5	85.69%	90.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.32%	97.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.83%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	83.05%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.52%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.49%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.36%	89.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.12%	93.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.07%	100.00%

Plants that contains it

• Achillea grandifolia
• Artemisia salsoloides
• Cuminum cyminum
• Origanum dictamnus

Cross-Links

• PubChem: 7465
• LOTUS: LTS0063210
• wikiData: Q27272471