Summary

IMPPAT Phytochemical identifier: IMPHY011648

Phytochemical name: Neryl acetate

Synonymous chemical names:
cis-geranyl acetate, nerol acetate, nerol and its acetate, neryl acetate, neryl acetate, neryl acetate (impure), neryl-acetate, nerylacetate

External chemical identifiers:
CID:1549025, ChEMBL:CHEMBL2268549, ChEBI:141210, ZINC:ZINC000004528568, FDASRS:OF82IJU18H, SureChEMBL:SCHEMBL236190, MolPort-001-769-752

---

Chemical structure information

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

InChI:
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-

InChIKey:
HIGQPQRQIQDZMP-FLIBITNWSA-N

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

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

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohol esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.401

---

Chemical structure download