Summary

IMPPAT Phytochemical identifier: IMPHY017802

Phytochemical name: beta-Terpinyl acetate

Synonymous chemical names:
β-terpinyl acetate

External chemical identifiers:
CID:88693, ChEBI:32327, ZINC:ZINC000004654666, SureChEMBL:SCHEMBL3323883

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Chemical structure information

SMILES:
CC(=O)OC1(C)CCC(CC1)C(=C)C

InChI:
InChI=1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h11H,1,5-8H2,2-4H3

InChIKey:
URVNHQCLMBMWIW-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCC)CCCCC6))C=C)C

Functional groups:
C=C(C)C, 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, Monocyclic monoterpenoids

NP-Likeness score: 2.227

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Chemical structure download