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Molecule record

2-methylheptanenitrile

C8H15N

125.21 g/mol

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Molecular properties

Formula
C8H15N
Molar mass
125.21 g·mol−1
Exact mass
125.1204 Da
2
PubChem CID
41045

Functional groups

Alkane / alkyl carbon
Nitrile

Physical properties

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

Common names and synonyms

  • 1-HEPTANENITRILE, 2-METHYL-
  • 2-Methylheptanonitrile
  • 3-02-00-00801 (Beilstein Handbook Reference)
  • 54321-41-4
  • AKOS006277666
  • BRN 1720734
  • DB-261338
  • DPGVNSDPGIWYQK-UHFFFAOYSA-N
Show all 16 synonyms
  • DTXCID501396944
  • DTXSID50969390
  • Heptane, 2-cyano-
  • RefChem:1063825
  • SCHEMBL11127607
  • SCHEMBL2536202
  • SCHEMBL3014028
  • SCHEMBL325940

Structure identifiers

Canonical SMILES
CCCCCC(C)C#N
Isomeric SMILES
CCCCCC(C)C#N
InChI
InChI=1S/C8H15N/c1-3-4-5-6-8(2)7-9/h8H,3-6H2,1-2H3
InChIKey
DPGVNSDPGIWYQK-UHFFFAOYSA-N
PubChem CID
41045

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 2-methylheptanenitrile; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 2-methylheptanenitrile; not experimental data.

Sources

Molecule identity

Retrieved 8/19/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record