Butylbenzene

  • GreenMolBD CID : 93
  • Molecular Formula : C10H14
  • Molecular Weight : 134.222
  • Exact Molecular Mass : 134.11
  • IUPAC Name : butylbenzene
  • InChI : InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3
  • InChI Key : OCKPCBLVNKHBMX-UHFFFAOYSA-N
  • Canonical SMILES : CCCCC1=CC=CC=C1
  • Isomeric SMILES : CCCCc1ccccc1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

1.2. Taxonomy Tree

1.3. Alternative Parent

Aromatic hydrocarbons; Unsaturated hydrocarbons;

1.4. Molecular Framework

Aromatic homomonocyclic compounds

1.5. Substituents

Monocyclic benzene moiety; Aromatic hydrocarbon; Unsaturated hydrocarbon; Hydrocarbon; Aromatic homomonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
3.02917 0 0 0 10 3 6 6 4.5054 226.587 168.05 0.592365

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-11.764208 0.23 -4.558 -9.44922 0.33335 4.891

4. Compound Reactivity

DLP nRFG nLMR
6 0 1

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Non-Toxic 3.50838 47576.3 0.698039 Moderate Strong Severe Non-Degradable 0.00626417 4.02677

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
Butylbenzene
N-BUTYLBENZENE
104-51-8
1-Phenylbutane
Benzene, butyl-
1-Butylbenzene
butyl-benzene
Butane, phenyl-
HSDB 7211
NSC 8465
EINECS 203-209-7
BRN 1903395
AI3-00119
CHEMBL195441
CHEBI:44194
OCKPCBLVNKHBMX-UHFFFAOYSA-N
MFCD00009463
Butylbenzene, analytical standard
n-butyl benzene
N4B
UNII-S8XZ2901RZ
4n-butylbenzene
normalbutylbenzene
3-n-butylbenzene
normal butylbenzene
Normal-butylbenzene
Benzene, n-butyl-
PubChem13571
Butylbenzene, >=99%
ACMC-1C9TX
DSSTox_CID_2472
AC1L1PD3
AC1Q1I1I
DSSTox_RID_76597
DSSTox_GSID_22472
WLN: 4R
4-05-00-01033 (Beilstein Handbook Reference)
KSC177S2T
BIDD:ER0273
S8XZ2901RZ
Jsp000444
DTXSID6022472
CTK0H7929
KS-00000VWN
NSC8465
186l
MolPort-001-780-157
NSC-8465
ZINC1586756
Tox21_300511
1015AA
ANW-15078
BDBM50167957
PROPYL, 1-METHYL-3-PHENYL-
STL483074
AKOS000121610
NE10656
RP20163
RTR-000999
TRA0071960
NCGC00248079-01
NCGC00254529-01
AJ-27584
AK114194
AN-24681
CAS-104-51-8
CJ-05546
CJ-25304
KB-66509
LP065702
LS-29362
OR000704
OR216478
SC-47201
TR-000999
B0713
FT-0658501
S0667
ST24030233
C18150
I01-6120
J-001189
J-519968
F0001-0089
Z1939437398
InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H
74296-32-5

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Butylbenzene
Abelmoschus esculentus (L.) Moench Pod 3

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
68 activating transcription factor 6 ATF6 Homo sapiens 0.0219 1159516
107 Cytochrome P450 1A2 Homo sapiens 186L,4W57 3700000 10.1021/jm0489713 15916432
108 cytochrome P450 family 1 subfamily A member 2 CYP1A2 Homo sapiens 3700 241334
57 estrogen receptor 1 ESR1 Homo sapiens 0.1949 743075
82 hypoxia inducible factor 1 subunit alpha HIF1A Homo sapiens 0.1949 1224846
60 intracellular N-acetyl muramidase; lysis from within e Enterobacteria phage T4 14 238119
61 Lysozyme(L99A) 186L,4W57 14000 10.1021/jm0491187 15916423
54 retinoid X receptor alpha RXRA Homo sapiens 24.5412 1159527
54 retinoid X receptor alpha RXRA Homo sapiens 29.1673 1159531
64 vitamin D receptor VDR Homo sapiens 54.941 743222

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
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329751922Sigma-AldrichSource URLSource Detail19600_SIALSource Record URL
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126678810ChemMolSource URLSource Detail49417459Source Record URL
126572829ChemMolSource URLSource Detail81400353Source Record URL
318511922CambridgeChemSource URLSource DetailT12221Source Record URL
93617078Jamson Pharmachem TechnologySource URLSource DetailJsp000444Source Record URL
104315732ABI ChemSource URLSource DetailAC1L1PD3Source Record URL
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354314355iChemical Technology USA IncSource URLSource DetailEBD2205427Source Record URL
252035549Bide Pharmatech Ltd.Source URLSource DetailBD143770Source Record URL
335019699EnamineSource URLSource DetailZ1939437398Source Record URL
163306695ChemTikSource URLSource DetailCTK0H7929Source Record URL
223536755A&J Pharmtech CO., LTD.Source URLSource DetailAJ-27584Source Record URL
223490900A&J Pharmtech CO., LTD.Source URLSource DetailCJ-05546Source Record URL
223510658A&J Pharmtech CO., LTD.Source URLSource DetailCJ-25304Source Record URL
318314128Chem-Space.com DatabaseSource URLSource DetailCSC000211800Source Record URL
204364110TractusSource URLSource DetailRTR-000999Source Record URL
204935999TractusSource URLSource DetailTR-000999Source Record URL
252270930TractusSource URLSource DetailTRA0071960Source Record URL
255439344OXCHEM CORPORATIONSource URLSource DetailAX8143770Source Record URL
348524203Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0042354Source Record URL
160782579AnwardSource URLSource DetailANW-15078Source Record URL
51072926MP BiomedicalsSource URLSource Detail201812Source Record URL
256215494ZINCSource URLSource DetailZINC1586756Source Record URL
332856098BiosynthSource URLSource DetailJ-001189Source Record URL
332848411BiosynthSource URLSource DetailJ-519968Source Record URL
346437640King ScientificSource URLSource DetailKS-00000VWNSource Record URL
163803186King ScientificSource URLSource DetailKSC177S2TSource Record URL
249850015SyntreeSource URLSource DetailST24030233Source Record URL
253653115labseekerSource URLSource DetailSC-47201Source Record URL
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254799259Boc SciencesSource URLSource Detail104-51-8Source Record URL
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346692837LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00192902Source Record URL
160965072Chembase.cnSource URLSource Detail1615Source Record URL
340508148LGC StandardsSource URLSource DetailDRE-C10930900Source Record URL
355152130MuseChemSource URLSource DetailR015489Source Record URL
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57324423NovoSeekSource URLSource Detail7705Source Record URL
347812258Life ChemicalsSource URLSource DetailF0001-0089Source Record URL
104670033AKos Consulting & SolutionsSource URLSource DetailAKOS000121610Source Record URL
252462954AK Scientific, Inc. (AKSCI)Source URLSource Detail1015AASource Record URL
223653477AN PharmaTechSource URLSource DetailAN-24681Source Record URL
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321913092AcadechemSource URLSource DetailACDS-029901Source Record URL
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143490261CAPOTSource URLSource DetailPubChem13571Source Record URL
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275920717BePharm Ltd.Source URLSource DetailB143770Source Record URL
88823141MolPortSource URLSource DetailMolPort-001-780-157Source Record URL
174551294WutechSource URLSource DetailRP20163Source Record URL
342431577Wubei-BiochemSource URLSource DetailWB058998SUSource Record URL
292897452Aurora Fine Chemicals LLCSource URLSource DetailA00.158.146Source Record URL
162278167AchemicaSource URLSource DetailACMC-1C9TXSource Record URL
316394684abcr GmbHSource URLSource DetailAB114365Source Record URL
252381698AHH Chemical co.,ltdSource URLSource DetailMB-06316Source Record URL
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