Molecular properties
- Formula
- C10H12O2
- Molar mass
- 164.20 g·mol−1
- Exact mass
- 164.0837 Da
- 5
- 0
- 2
- 26.30 Ų
- 3 (PubChem computed XLogP3-AA descriptor)
- CAS
- 55320-72-4
- PubChem CID
- 16846
Molecule record
PROPYL BENZOATE
C10H12O2
164.20 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 | 3 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 219-020-8
- 55320-72-4
- AI3-01973
- Benzoate de propyle
- Benzoic acid n-propyl ester
- Benzoic acid, propyl ester
- CHEBI:156072
- DTXCID2024878
Show all 22 synonyms
- DTXSID4044878
- EINECS 219-020-8
- FEMA 2931
- FEMA No. 2931
- NSC 229333
- NSC-229333
- PROPYL BENZOATE [FHFI]
- PROPYL BENZOATE [INCI]
- Propyl benzenecarboxylate
- RefChem:176479
- UNII-VWK210B7WS
- VWK210B7WS
- n-Propyl benzoate
- propyl benzoic acid
Structure identifiers
- Canonical SMILES
- CCCOC(=O)C1=CC=CC=C1
- Isomeric SMILES
- CCCOC(=O)C1=CC=CC=C1
- InChI
- InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
- InChIKey
- UDEWPOVQBGFNGE-UHFFFAOYSA-N
- PubChem CID
- 16846
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 PROPYL BENZOATE; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for PROPYL 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.