Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003777

Phytochemical name: 3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-, acetate

Synonymous chemical names:
4-Terpinyl acetate, terpinen-4-yl acetate, terpinen-4- yl acetate, terpinen-4-yl acetate, 3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-, acetate, 4-terpinyl acetate (4), terpinene-4-yl acetate, terpen-4-yl acetate

External chemical identifiers:
CID:CID_20960, FDASRS:302N85584M, SureChEMBL:SCHEMBL9951564

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Chemical structure information

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

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

InChIKey:
BFCBRSFYYLSTAA-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCC=CC6))C))))CC)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: 2.772

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Chemical structure download