Summary

IMPPAT Phytochemical identifier: IMPHY015579

Phytochemical name: 4-Isopropylbenzyl acetate

Synonymous chemical names:
cuminyl acetate

External chemical identifiers:
CID:100990, ZINC:ZINC000000410078, SureChEMBL:SCHEMBL873057

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Chemical structure information

SMILES:
CC(=O)OCc1ccc(cc1)C(C)C

InChI:
InChI=1S/C12H16O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4-7,9H,8H2,1-3H3

InChIKey:
QBCRVYRADYXNOW-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCcccccc6))CC)C

Functional groups:
COC(C)=O

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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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: 0.054

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Chemical structure download