Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000899

Phytochemical name: O-Cymene

Synonymous chemical names:
ocymene, 2-isopropyltoluene, o-cimene, o-cymene, o-cymene c, ο-cymene, Cymene,o-, 0-cymene, cymene (ortho), o-Cymene

External chemical identifiers:
CID:CID_10703, ChEBI:CHEBI:89263, ZINC:ZINC000001699439, FDASRS:2T13HF3266, SureChEMBL:SCHEMBL40597

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Chemical structure information

SMILES:
CC(c1ccccc1C)C

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

InChIKey:
WWRCMNKATXZARA-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6C)))))))C

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP012270

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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

ClassyFire Subclass: Cumenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: -0.658

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Chemical structure download