Summary

IMPPAT Phytochemical identifier: IMPHY016072

Phytochemical name: (E)-2-Methyl-2-butenyl isobutyrate

Synonymous chemical names:
(e)-2-methyl-2-butenyl isobutyrate

External chemical identifiers:
CID:91691590

---

Chemical structure information

SMILES:
C/C=C(/COC(=O)C(C)C)C

InChI:
InChI=1S/C9H16O2/c1-5-8(4)6-11-9(10)7(2)3/h5,7H,6H2,1-4H3/b8-5+

InChIKey:
LHTYVXHADNEJSK-VMPITWQZSA-N

DeepSMILES:
C/C=C/COC=O)CC)C)))))C

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

---

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: 1.165

---

Chemical structure download