Molecular properties
- Formula
- C8H8O2
- Molar mass
- 136.15 g·mol−1
- Exact mass
- 136.0524 Da
- 5
- 0
- 2
- 26.30 Ų
- 2.1 (PubChem computed XLogP3-AA descriptor)
- CAS
- 93-58-3
- PubChem CID
- 7150
Molecule record
METHYL BENZOATE
C8H8O2
136.15 g/mol
Interactions
- Polarity
- Often weakly polar or nonpolar unless other structural features dominate.
- Acid-base behavior
- Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
- Intermolecular forces
- Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.
Functional groups
Alkene
Aromatic ring
Ether
Physical properties
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | 2.1 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 202-259-7
- 6618K1VJ9T
- 93-58-3
- Benzoic acid-methyl ester
- CHEBI:72775
- Clorius
- DTXCID405572
- DTXSID5025572
Show all 21 synonyms
- Essence of niobe
- FEMA No. 2683
- MFCD00008421
- Methyl benzenecarboxylate
- Methyl benzoate (natural)
- Methyl ester of benzoic acid
- Methylbenzoate
- Methylester kyseliny benzoove
- NSC 9394
- NSC-9394
- Oxidate le
- RefChem:6019
- benzoic acid methyl ester
Structure identifiers
- Canonical SMILES
- COC(=O)C1=CC=CC=C1
- Isomeric SMILES
- COC(=O)C1=CC=CC=C1
- InChI
- InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
- InChIKey
- QPJVMBTYPHYUOC-UHFFFAOYSA-N
- PubChem CID
- 7150
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
Simulated FTIR trace
Predicted FTIR / %T
4 cm-1 resolution / deterministic instrument profile
Hover for cursor
Peak assignments
1645 cm−1C=C alkene (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
1100 cm−1C-O ether (simulated)
2960 cm−1sp3 C-H (simulated)
Simulated NMR
On-demand educational prediction for METHYL BENZOATE; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for METHYL BENZOATE; not experimental data.
Sources
Molecule identity
Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.
simulated IR
ChemForge original educational simulation.