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Molecule record

4-methyloctane

C9H20

128.26 g/mol

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Molecular properties

Formula
C9H20
Molar mass
128.26 g·mol−1
Exact mass
128.1565 Da
0
PubChem CID
16665

Functional groups

Alkane / alkyl carbon

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • (+/-)-4-Methyloctane; NSC 23691
  • 1,3-dimethylheptane
  • 218-687-2
  • 2216-34-4
  • 4-Methyloctane in cyclohexane
  • 4-methyl-octane
  • DTXCID10811583
  • DTXSID90862876
Show all 24 synonyms
  • EINECS 218-687-2
  • MFCD00039963
  • NSC 23691
  • NSC23691
  • Octane, 4-methyl-
  • Octane, 4-methyl-(8CI)
  • Octane, 4-methyl-(8CI)(9CI)
  • Octane, 4methyl
  • RefChem:525623
  • SCHEMBL101443
  • SCHEMBL55980
  • SCHEMBL55981
  • SCHEMBL56670
  • SCHEMBL56695
  • SCHEMBL77753
  • SCHEMBL83684

Structure identifiers

Canonical SMILES
CCCCC(C)CCC
Isomeric SMILES
CCCCC(C)CCC
InChI
InChI=1S/C9H20/c1-4-6-8-9(3)7-5-2/h9H,4-8H2,1-3H3
InChIKey
DOGIHOCMZJUJNR-UHFFFAOYSA-N
PubChem CID
16665

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for 4-methyloctane; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 4-methyloctane; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record