Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000986

Phytochemical name: 1-Methyl-4-(prop-1-en-2-yl)benzene

Synonymous chemical names:
alpha,p-dimethylstyrene, 1-Methyl-4-(prop-1-en-2-yl)benzene, (+α,p-dimethylstyrene), dehydro-p-cymcne, α-panasinsen, p-cymenene, alpha-p-dimethyl-styrene, dehydro p-cymene, alpha,p dimethylstyrene, 1-methyl-4-isopropenyl-benzene, α- p-dimethylstyrene, dehydro-p-cymene

External chemical identifiers:
CID:CID_62385, ChEBI:CHEBI:89920, ZINC:ZINC000001584796, FDASRS:XC8HY3OB86, SureChEMBL:SCHEMBL94501

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Chemical structure information

SMILES:
Cc1ccc(cc1)C(=C)C

InChI:
InChI=1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3

InChIKey:
MMSLOZQEMPDGPI-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6))C=C)C

Functional groups:
cC(=C)C

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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: Phenylpropenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP-Likeness score: -0.016

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Chemical structure download