ChemArche
Sign inAccount

Molecule record

ISOPHORONE

C9H14O

138.21 g/mol

2D structure for ISOPHORONE

Molecular properties

Formula
C9H14O
Molar mass
138.21 g·mol−1
Exact mass
138.1045 Da
3
0
1
17.10 Ų
1.6 (PubChem computed XLogP3-AA descriptor)
CAS
78-59-1
PubChem CID
6544

Interactions

Polarity
Often polar; exact polarity depends on size, substitution, and ionization state.
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

Aromatic ring
Ketone
Phenol

Physical properties

PropertyValueConditionsSource
Logp1.6PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1,1,3-Trimethyl-3-cyclohexene-5-one
  • 2-Cyclohexen-1-one, 3,5,5-trimethyl-
  • 2BR99VR6WA
  • 3,5,5-Trimethyl-2-cyclohexen-1-on
  • 3,5,5-Trimethyl-2-cyclohexen-1-one
  • 3,5,5-Trimethyl-2-cyclohexene-1-one
  • 3,5,5-Trimethyl-2-cyclohexenone
  • 3,5,5-Trimethylcyclohex-2-en-1-one
Show all 22 synonyms
  • 3,5,5-Trimetil-2-cicloesen-1-one
  • 78-59-1
  • DTXSID8020759
  • EPA Pesticide Chemical Code 047401
  • FEMA No. 3553
  • ISOACETOPHORON
  • Isoacetophorone
  • Isoforon
  • Isoforone
  • Isooctopherone
  • Isophoron
  • Izoforon
  • NCI-C55618
  • alpha-Isophorone

Structure identifiers

Canonical SMILES
CC1=CC(=O)CC(C1)(C)C
Isomeric SMILES
CC1=CC(=O)CC(C1)(C)C
InChI
InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
InChIKey
HJOVHMDZYOCNQW-UHFFFAOYSA-N
PubChem CID
6544

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

3350 cm−1broad O-H (simulated)
1715 cm−1C=O ketone (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 ISOPHORONE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for ISOPHORONE; 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