Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014554

Phytochemical name: Methyl 2-methoxybenzoate

Synonymous chemical names:
methyl 2-methoxybenzoate, methyl 2-methylpropanoate

External chemical identifiers:
CID:CID_61151, ChEMBL:CHEMBL2252121, ChEBI:CHEBI:173749, ZINC:ZINC000000409176, FDASRS:SB18J2MCQL, SureChEMBL:SCHEMBL196037, MolPort-003-928-750

---

Chemical structure information

SMILES:
COC(=O)c1ccccc1OC

InChI:
InChI=1S/C9H10O3/c1-11-8-6-4-3-5-7(8)9(10)12-2/h3-6H,1-2H3

InChIKey:
PFYHAAAQPNMZHO-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6OC

Functional groups:
cC(=O)OC, cOC

Link to spectral information:
MSBNK-EPA-ENTACT_AGILENT002325, MSBNK-EPA-ENTACT_AGILENT002324

---

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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: -0.537

---

Chemical structure download