Summary

IMPPAT Phytochemical identifier: IMPHY017020

Phytochemical name: 3-Methyl-4-penten-1-ol acetate

Synonymous chemical names:
4-penten-1-ol, 3-methyl-, acetate

External chemical identifiers:
CID:123568

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Chemical structure information

SMILES:
C=CC(CCOC(=O)C)C

InChI:
InChI=1S/C8H14O2/c1-4-7(2)5-6-10-8(3)9/h4,7H,1,5-6H2,2-3H3

InChIKey:
KZUOLSGYSYIQHE-UHFFFAOYSA-N

DeepSMILES:
C=CCCCOC=O)C)))))C

Functional groups:
C=CC, COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.542

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Chemical structure download