Summary

IMPPAT Phytochemical identifier: IMPHY016379

Phytochemical name: 3-Methyl-3-butenyl acetate

Synonymous chemical names:
3-methyl-3-butenylacetate

External chemical identifiers:
CID:78879, ChEBI:173495, ZINC:ZINC000004825506, FDASRS:962IG82H5B, SureChEMBL:SCHEMBL1269971

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Chemical structure information

SMILES:
CC(=C)CCOC(=O)C

InChI:
InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h1,4-5H2,2-3H3

InChIKey:
OCUAPVNNQFAQSM-UHFFFAOYSA-N

DeepSMILES:
CC=C)CCOC=O)C

Functional groups:
C=C(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: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.94

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Chemical structure download