Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000016

Phytochemical name: alpha-Terpinyl acetate

Synonymous chemical names:
α-terpenyl acetate, terpinyl acetate, Terpinyl acetate, alpha terpinyl acetate, α- terpinyl acetate, alpha-terpineol acetate, alpha-Terpinyl acetate, terpinylacetate, terpenyl acetate,alpha-, α- terpenyl acetate, alpha-terpenyl-acetate, alpha-terpinyl acetate, alpha terpenyl acetate, p-menth-1-en-8-ol, acetate, alpha-terpinyl-acetate, α-terpineol acetate, α-terpinyl acetate, terpinyl acetate (a-), α-terpinylacetate, terpenyl acetate

External chemical identifiers:
CID:CID_111037, ChEMBL:CHEMBL3183581, ChEBI:CHEBI:32320, FDASRS:9RXE0I9F2J, SureChEMBL:SCHEMBL580624, MolPort-003-939-461

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Chemical structure information

SMILES:
CC(=O)OC(C1CCC(=CC1)C)(C)C

InChI:
InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3

InChIKey:
IGODOXYLBBXFDW-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCCC=CC6))C)))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

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: 2.192

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Chemical structure download