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Molecule record

3-methyloctane

C9H20

128.26 g/mol

Loading structure

Molecular properties

Formula
C9H20
Molar mass
128.26 g·mol−1
Exact mass
128.1565 Da
0
PubChem CID
16664

Functional groups

Alkane / alkyl carbon

Physical properties

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

Common names and synonyms

  • 2216-33-3
  • 3-methyl-octane
  • EINECS 218-686-7
  • MFCD00042906
  • NSC 23689
  • Octane, 3-methyl-
  • SCHEMBL101327
  • SCHEMBL102203
Show all 24 synonyms
  • SCHEMBL102603
  • SCHEMBL1694582
  • SCHEMBL25663
  • SCHEMBL265829
  • SCHEMBL3063927
  • SCHEMBL3855605
  • SCHEMBL4620266
  • SCHEMBL56365
  • SCHEMBL56366
  • SCHEMBL66470
  • SCHEMBL78983
  • SCHEMBL83385
  • SCHEMBL8638468
  • SCHEMBL8722493
  • SCHEMBL8767258
  • SCHEMBL987767

Structure identifiers

Canonical SMILES
CCCCCC(C)CC
Isomeric SMILES
CCCCCC(C)CC
InChI
InChI=1S/C9H20/c1-4-6-7-8-9(3)5-2/h9H,4-8H2,1-3H3
InChIKey
SEEOMASXHIJCDV-UHFFFAOYSA-N
PubChem CID
16664

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 3-methyloctane; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 3-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
3-methyloctane - Formula, Structure | ChemArche