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Molecule record

ISOPROPYL BENZOATE

C10H12O2

164.20 g/mol

2D structure for ISOPROPYL BENZOATE

Molecular properties

Formula
C10H12O2
Molar mass
164.20 g·mol−1
Exact mass
164.0837 Da
5
0
2
26.30 Ų
3.2 (PubChem computed XLogP3-AA descriptor)
CAS
939-48-0
PubChem CID
13654

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

Physical properties

PropertyValueConditionsSource
Logp3.2PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1-Methylethyl benzoate
  • 1Q2618834N
  • 213-361-6
  • 4-09-00-00289 (Beilstein Handbook Reference)
  • 939-48-0
  • AI3-01132
  • BENZOIC ACID ISO-PROPYL ESTER
  • BRN 2044384
Show all 21 synonyms
  • Benzoic acid, 1-methylethyl ester
  • Benzoic acid, isopropyl ester
  • DTXCID7024746
  • DTXSID9044746
  • EINECS 213-361-6
  • FEMA No. 2932
  • ISOPROPYL BENZOATE [FHFI]
  • ISOPROPYL BENZOATE [INCI]
  • InChI=1/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H
  • Isopropylester kyseliny benzoove
  • Isopropylester kyseliny benzoove [Czech]
  • RefChem:792158
  • propan-2-yl benzoate

Structure identifiers

Canonical SMILES
CC(C)OC(=O)C1=CC=CC=C1
Isomeric SMILES
CC(C)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKey
FEXQDZTYJVXMOS-UHFFFAOYSA-N
PubChem CID
13654

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

IR spectrum

ChemArche Original Educational Content(redistributable)

Simulated FTIR trace

Predicted FTIR / %T

4 cm-1 resolution / deterministic instrument profile

Hover for cursor
4000350030002500200015001000500100500wavenumber (cm−1)transmittance (%)

Peak assignments

1645 cm−1C=C alkene (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

On-demand educational prediction for ISOPROPYL BENZOATE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for ISOPROPYL BENZOATE; not experimental data.

Sources

Molecule identity

Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

simulated IR

ChemForge original educational simulation.

ChemArche Original Educational Content(redistributable)
Open source record