Summary

IMPPAT Phytochemical identifier: IMPHY014952

Phytochemical name: Isomenthyl acetate

Synonymous chemical names:
iso-menthyl acetate, isomenthol acetate, isomenthyl acetate

External chemical identifiers:
CID:6432225, ZINC:ZINC000008580007

---

Chemical structure information

SMILES:
C[C@@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C

InChI:
InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11-,12+/m1/s1

InChIKey:
XHXUANMFYXWVNG-JLLWLGSASA-N

DeepSMILES:
C[C@@H]CC[C@@H][C@H]C6)OC=O)C))))CC)C

Functional groups:
CC(=O)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

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: 1.542

---

Chemical structure download