Page last updated: 2024-11-05

n-butylbenzene

Description Research Excerpts Clinical Trials Roles Classes Pathways Study Profile Bioassays Related Drugs Related Conditions Protein Interactions Research Growth Market Indicators

Description

n-Butylbenzene is an aromatic hydrocarbon with the molecular formula C10H14. It is a colorless liquid with a characteristic aromatic odor. It is used as a solvent and as a starting material for the synthesis of other chemicals. n-Butylbenzene can be synthesized by the Friedel-Crafts alkylation of benzene with 1-butene in the presence of a Lewis acid catalyst, such as aluminum chloride. n-Butylbenzene is a flammable liquid and should be handled with care. It is also a potential skin irritant. n-Butylbenzene is studied because of its potential use as a fuel additive and as a starting material for the synthesis of other chemicals. It is also of interest to researchers studying the effects of organic compounds on the environment.'

butylbenzene : An alkylbenzene that is benzene substituted by a butyl group at position 1. [Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]

Cross-References

ID SourceID
PubMed CID7705
CHEMBL ID195441
CHEBI ID44194
MeSH IDM0152180

Synonyms (60)

Synonym
BIDD:ER0273
LS-13807
104-51-8
nsc8465
n-butylbenzene
wln: 4r
butylbenzene
1-phenylbutane
benzene, butyl-
nsc-8465
einecs 203-209-7
ai3-00119
brn 1903395
nsc 8465
hsdb 7211
inchi=1/c10h14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9h,2-3,7h2,1h
n4b ,
butylbenzene, analytical standard
butylbenzene, >=99%
1-butylbenzene
CHEBI:44194 ,
B0713
bdbm50167957
C18150
CHEMBL195441 ,
butyl-benzene
FT-0658501
S0667
AKOS000121610
NCGC00248079-01
4-05-00-01033 (beilstein handbook reference)
s8xz2901rz ,
unii-s8xz2901rz
NCGC00254529-01
dtxcid902472
cas-104-51-8
tox21_300511
dtxsid6022472 ,
186L
n-butylbenzene [mi]
n-butylbenzene [hsdb]
normal-butylbenzene
normalbutylbenzene
3-n-butylbenzene
n-butyl benzene
4n-butylbenzene
normal butylbenzene
benzene, n-butyl-
mfcd00009463
STL483074
butane, phenyl-
J-519968
J-001189
benzene, butyl-; butylbenzene; 1-butylbenzene; 1-phenylbutane; nsc 8465; n-butylbenzene
n-butyl-4,4,4-d3-benzene
F0001-0089
Q16081199
H11923
EN300-21128
Z104492496
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Drug Classes (1)

ClassDescription
alkylbenzeneA monocyclic arene that is benzene substituted with one or more alkyl groups.
[compound class information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]

Protein Targets (7)

Potency Measurements

ProteinTaxonomyMeasurementAverage (µ)Min (ref.)Avg (ref.)Max (ref.)Bioassay(s)
hypoxia-inducible factor 1 alpha subunitHomo sapiens (human)Potency0.19493.189029.884159.4836AID1224846
retinoid X nuclear receptor alphaHomo sapiens (human)Potency26.85420.000817.505159.3239AID1159527; AID1159531
estrogen nuclear receptor alphaHomo sapiens (human)Potency0.19490.000229.305416,493.5996AID743075
vitamin D (1,25- dihydroxyvitamin D3) receptorHomo sapiens (human)Potency54.94100.023723.228263.5986AID743222
activating transcription factor 6Homo sapiens (human)Potency0.02190.143427.612159.8106AID1159516
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Inhibition Measurements

ProteinTaxonomyMeasurementAverageMin (ref.)Avg (ref.)Max (ref.)Bioassay(s)
Cytochrome P450 1A2Homo sapiens (human)IC50 (µMol)3,700.00000.00011.774010.0000AID241334
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Activation Measurements

ProteinTaxonomyMeasurementAverageMin (ref.)Avg (ref.)Max (ref.)Bioassay(s)
EndolysinTequatrovirus T4Kd14.00003.00003.00003.0000AID238119
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Biological Processes (24)

Processvia Protein(s)Taxonomy
steroid catabolic processCytochrome P450 1A2Homo sapiens (human)
porphyrin-containing compound metabolic processCytochrome P450 1A2Homo sapiens (human)
xenobiotic metabolic processCytochrome P450 1A2Homo sapiens (human)
cholesterol metabolic processCytochrome P450 1A2Homo sapiens (human)
estrogen metabolic processCytochrome P450 1A2Homo sapiens (human)
toxin biosynthetic processCytochrome P450 1A2Homo sapiens (human)
post-embryonic developmentCytochrome P450 1A2Homo sapiens (human)
alkaloid metabolic processCytochrome P450 1A2Homo sapiens (human)
regulation of gene expressionCytochrome P450 1A2Homo sapiens (human)
monoterpenoid metabolic processCytochrome P450 1A2Homo sapiens (human)
dibenzo-p-dioxin metabolic processCytochrome P450 1A2Homo sapiens (human)
epoxygenase P450 pathwayCytochrome P450 1A2Homo sapiens (human)
lung developmentCytochrome P450 1A2Homo sapiens (human)
methylationCytochrome P450 1A2Homo sapiens (human)
monocarboxylic acid metabolic processCytochrome P450 1A2Homo sapiens (human)
xenobiotic catabolic processCytochrome P450 1A2Homo sapiens (human)
retinol metabolic processCytochrome P450 1A2Homo sapiens (human)
long-chain fatty acid biosynthetic processCytochrome P450 1A2Homo sapiens (human)
cellular respirationCytochrome P450 1A2Homo sapiens (human)
aflatoxin metabolic processCytochrome P450 1A2Homo sapiens (human)
hydrogen peroxide biosynthetic processCytochrome P450 1A2Homo sapiens (human)
oxidative demethylationCytochrome P450 1A2Homo sapiens (human)
cellular response to cadmium ionCytochrome P450 1A2Homo sapiens (human)
omega-hydroxylase P450 pathwayCytochrome P450 1A2Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Molecular Functions (14)

Processvia Protein(s)Taxonomy
monooxygenase activityCytochrome P450 1A2Homo sapiens (human)
iron ion bindingCytochrome P450 1A2Homo sapiens (human)
protein bindingCytochrome P450 1A2Homo sapiens (human)
electron transfer activityCytochrome P450 1A2Homo sapiens (human)
oxidoreductase activityCytochrome P450 1A2Homo sapiens (human)
oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygenCytochrome P450 1A2Homo sapiens (human)
enzyme bindingCytochrome P450 1A2Homo sapiens (human)
heme bindingCytochrome P450 1A2Homo sapiens (human)
demethylase activityCytochrome P450 1A2Homo sapiens (human)
caffeine oxidase activityCytochrome P450 1A2Homo sapiens (human)
aromatase activityCytochrome P450 1A2Homo sapiens (human)
estrogen 16-alpha-hydroxylase activityCytochrome P450 1A2Homo sapiens (human)
estrogen 2-hydroxylase activityCytochrome P450 1A2Homo sapiens (human)
hydroperoxy icosatetraenoate dehydratase activityCytochrome P450 1A2Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Ceullar Components (2)

Processvia Protein(s)Taxonomy
endoplasmic reticulum membraneCytochrome P450 1A2Homo sapiens (human)
intracellular membrane-bounded organelleCytochrome P450 1A2Homo sapiens (human)
intracellular membrane-bounded organelleCytochrome P450 1A2Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Bioassays (4)

Assay IDTitleYearJournalArticle
AID603957Octanol-water partition coefficient, log P of the compound2008European journal of medicinal chemistry, Apr, Volume: 43, Issue:4
QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.
AID238119Dissociation constant against T4 lysozyme mutant L99A2005Journal of medicinal chemistry, Jun-02, Volume: 48, Issue:11
Decoys for docking.
AID241334Inhibitory concentration against recombinant human cytochrome P450 1A22005Journal of medicinal chemistry, Jun-02, Volume: 48, Issue:11
Predictive three-dimensional quantitative structure-activity relationship of cytochrome P450 1A2 inhibitors.
AID977611Experimentally measured binding affinity data (Kd) for protein-ligand complexes derived from PDB2005Journal of medicinal chemistry, Jun-02, Volume: 48, Issue:11
Decoys for docking.
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Research

Studies (19)

TimeframeStudies, This Drug (%)All Drugs %
pre-19901 (5.26)18.7374
1990's2 (10.53)18.2507
2000's8 (42.11)29.6817
2010's8 (42.11)24.3611
2020's0 (0.00)2.80
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Market Indicators

Research Demand Index: 40.26

According to the monthly volume, diversity, and competition of internet searches for this compound, as well the volume and growth of publications, there is estimated to be strong demand-to-supply ratio for research on this compound.

MetricThis Compound (vs All)
Research Demand Index40.26 (24.57)
Research Supply Index3.00 (2.92)
Research Growth Index5.03 (4.65)
Search Engine Demand Index56.46 (26.88)
Search Engine Supply Index2.00 (0.95)

This Compound (40.26)

All Compounds (24.57)

Study Types

Publication TypeThis drug (%)All Drugs (%)
Trials0 (0.00%)5.53%
Reviews0 (0.00%)6.00%
Case Studies0 (0.00%)4.05%
Observational0 (0.00%)0.25%
Other19 (100.00%)84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]