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Molecule record

4-methylheptane

C8H18

114.23 g/mol

Loading structure

Molecular properties

Formula
C8H18
Molar mass
114.23 g·mol−1
Exact mass
114.1409 Da
0
PubChem CID
11512

Functional groups

Alkane / alkyl carbon

Physical properties

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

Common names and synonyms

  • (n-C3H7)2CHCH3
  • 4-Methylheptane, 99%
  • 4-methyl-heptane
  • 589-53-7
  • EINECS 209-650-1
  • Heptane, 4-methyl-
  • MFCD00009409
  • N6BX267ALB
Show all 24 synonyms
  • NSC-73953
  • SCHEMBL221838
  • SCHEMBL2398503
  • SCHEMBL3040031
  • SCHEMBL338932
  • SCHEMBL3419364
  • SCHEMBL3698493
  • SCHEMBL42248
  • SCHEMBL43423
  • SCHEMBL56450
  • SCHEMBL56451
  • SCHEMBL57057
  • SCHEMBL83007
  • SCHEMBL84321
  • SCHEMBL9830571
  • UNII-N6BX267ALB

Structure identifiers

Canonical SMILES
CCCC(C)CCC
Isomeric SMILES
CCCC(C)CCC
InChI
InChI=1S/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3
InChIKey
CHBAWFGIXDBEBT-UHFFFAOYSA-N
PubChem CID
11512

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-methylheptane; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 4-methylheptane; 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