Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004750

Phytochemical name: 3-Methylbutyl hexanoate

Synonymous chemical names:
3-methylbutyl hexanoate, iso-pentyl hexanoate, isoamyl hexanoate, 3-Methylbutyl hexanoate, isoamyl caproate, isopentyl hexanoate

External chemical identifiers:
CID:CID_16617, ChEBI:CHEBI:87542, ZINC:ZINC000002038799, FDASRS:694171CHWH, SureChEMBL:SCHEMBL873505, MolPort-003-912-014

---

Chemical structure information

SMILES:
CCCCCC(=O)OCCC(C)C

InChI:
InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3

InChIKey:
XVSZRAWFCDHCBP-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)OCCCC)C

Functional groups:
COC(C)=O

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP006991

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.316

---

Chemical structure download