Summary

IMPPAT Phytochemical identifier: IMPHY015892

Phytochemical name: 4-Isopropylphenyl acetate

Synonymous chemical names:
phenol, 4-(1-methylethyl)-acetate

External chemical identifiers:
CID:75872, ChEMBL:CHEMBL486945, ZINC:ZINC000001600128, SureChEMBL:SCHEMBL1714626

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Chemical structure information

SMILES:
CC(=O)Oc1ccc(cc1)C(C)C

InChI:
InChI=1S/C11H14O2/c1-8(2)10-4-6-11(7-5-10)13-9(3)12/h4-8H,1-3H3

InChIKey:
SGFXBRIXZGHPBH-UHFFFAOYSA-N

DeepSMILES:
CC=O)Occcccc6))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: Benzenoids

ClassyFire Class: Phenol esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: -0.063

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Chemical structure download