Isobutylbenzene

Details

• Internal ID: c0a45074-da8b-4a23-b31a-9bcc00c061c2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 2-methylpropylbenzene
• SMILES (Canonical): CC(C)CC1=CC=CC=C1
• SMILES (Isomeric): CC(C)CC1=CC=CC=C1
• InChI: InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
• InChI Key: KXUHSQYYJYAXGZ-UHFFFAOYSA-N
• Popularity: 354 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄
• Molecular Weight: 134.22 g/mol
• Exact Mass: 134.109550447 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.90

Synonyms

• 538-93-2
• (2-Methylpropyl)benzene
• Benzene, (2-methylpropyl)-
• 2-Methyl-1-phenylpropane
• 2-methylpropylbenzene
• Benzene, isobutyl-
• 1-Phenyl-2-methylpropane
• 1-Phenylisobutane
• iso-butylbenzene
• 2-Phenyl-2-methylpropane
• FI94T26KGB
• CHEMBL195882
• DTXSID6027181
• CHEBI:43261
• NSC-24848
• 28729-54-6
• DTXCID707181
• 1-isobutylbenzene
• CAS-538-93-2
• EINECS 208-706-2
• NSC 24848
• UNII-FI94T26KGB
• BRN 1852218
• i-Butylbenzene
• isobutyl benzene
• Isobutylbenzene, 99%
• 2-methyl-propyl-benzene
• ISOBUTYLBENZENE [MI]
• (2-methyl-1-propyl)benzene
• 4-05-00-01042 (Beilstein Handbook Reference)
• I4B
• WLN: 1Y1&1R
• 184l
• AMY22254
• Isobutylbenzene, analytical standard
• NSC24848
• Tox21_201991
• Tox21_303054
• BDBM50167954
• MFCD00008936
• AKOS000120611
• NCGC00249144-01
• NCGC00257100-01
• NCGC00259540-01
• LS-13809
• FT-0627351
• I0097
• EN300-21025
• Q16912105
• Z104486386
• InChI=1/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H

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
CHEMBL2581	P07339	Cathepsin D	97.98%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	96.70%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.95%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.96%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	82.46%	94.73%
CHEMBL1255126	O15151	Protein Mdm4	81.82%	90.20%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.88%	94.62%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.30%	90.24%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.21%	93.81%

Plants that contains it

• Vaccinium corymbosum

Cross-Links

• PubChem: 10870
• LOTUS: LTS0071028
• wikiData: Q16912105