Summary

IMPPAT Phytochemical identifier: IMPHY002634

Phytochemical name: Myrcenyl acetate

Synonymous chemical names:
myrcenyl acetate

External chemical identifiers:
CID:14235, ChEMBL:CHEMBL3186281, ZINC:ZINC000002039900, FDASRS:4BS9397SE5, SureChEMBL:SCHEMBL1170763

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Chemical structure information

SMILES:
C=CC(=C)CCCC(OC(=O)C)(C)C

InChI:
InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3

InChIKey:
DCXXKSXLKWAZNO-UHFFFAOYSA-N

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

Functional groups:
C=CC(=C)C, 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: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.229

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Chemical structure download