Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005491

Phytochemical name: Butylbenzene

Synonymous chemical names:
benzene, butyl, buthyl benzene, butylbenzene

External chemical identifiers:
CID:CID_7705, ChEMBL:CHEMBL195441, ChEBI:CHEBI:44194, ZINC:ZINC000001586756, FDASRS:S8XZ2901RZ, SureChEMBL:SCHEMBL16051, MolPort-001-780-157

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Chemical structure information

SMILES:
CCCCc1ccccc1

InChI:
InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3

InChIKey:
OCKPCBLVNKHBMX-UHFFFAOYSA-N

DeepSMILES:
CCCCcccccc6

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP007131

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP-Likeness score: -0.202

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Chemical structure download