Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002433

Phytochemical name: Linalyl isobutyrate

Synonymous chemical names:
linalyl iso butyrate, linalyl 2-methyl butyrate, Linalyl isobutyrate, linalool isobutyrate, linalyl 2-methylpropanoate, linalyl isobutyrate

External chemical identifiers:
CID:CID_6532, ChEMBL:CHEMBL3185164, ChEBI:CHEBI:171776, FDASRS:8867Y4G46L, SureChEMBL:SCHEMBL560781, MolPort-006-110-247

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Chemical structure information

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

InChI:
InChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3

InChIKey:
JZIARAQCPRDGAC-UHFFFAOYSA-N

DeepSMILES:
C=CCOC=O)CC)C))))CCC=CC)C)))))C

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

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP006982

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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: Acyclic monoterpenoids

NP-Likeness score: 2.093

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Chemical structure download