Molecular properties
- Formula
- C11H14O2
- Molar mass
- 178.23 g·mol−1
- Exact mass
- 178.0994 Da
- 5
- 0
- 2
- 26.30 Ų
- 3.8 (PubChem computed XLogP3-AA descriptor)
- CAS
- 136-60-7
- PubChem CID
- 8698
Molecule record
BUTYL BENZOATE
C11H14O2
178.23 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 | 3.8 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 1TGZ0D0O8I
- AI3-00521
- Anthrapole AZ
- BRN 1867073
- BUTYL BENZOATE [HSDB]
- Benzoic acid n-butyl ester
- Benzoic acid, butyl ester
- Butyl ester of benzoic acid
Show all 22 synonyms
- Butylester kyseliny benzoove
- Butylester kyseliny benzoove [Czech]
- DTXCID6020694
- DTXSID8040694
- Dai Cari XBN
- EINECS 205-252-7
- HSDB 2089
- Hipochem B-3-M
- Marvanol Carrier BB
- N-BUTYL BENZOATE [MI]
- NSC 8474
- NSC-8474
- UNII-1TGZ0D0O8I
- n-Butyl benzoate
Structure identifiers
- Canonical SMILES
- CCCCOC(=O)C1=CC=CC=C1
- Isomeric SMILES
- CCCCOC(=O)C1=CC=CC=C1
- InChI
- InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
- InChIKey
- XSIFPSYPOVKYCO-UHFFFAOYSA-N
- PubChem CID
- 8698
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 BUTYL BENZOATE; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for BUTYL 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.