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Molecule record

3-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
11519

Functional groups

Alkane / alkyl carbon

Physical properties

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

Common names and synonyms

  • 2-Ethylhexane
  • 3-METHYLHEPTANE-D18
  • 3-Methyl-(S)-Heptane
  • 3-Methylheptane, 98%
  • 3-methyl-heptane
  • 589-81-1
  • 62884-45-1
  • EINECS 209-660-6
Show all 24 synonyms
  • Heptane, 3-methyl-
  • MFCD00027244
  • NSC-24845
  • NSC24845
  • SCHEMBL15059
  • SCHEMBL37546
  • SCHEMBL38633
  • SCHEMBL42281
  • SCHEMBL55574
  • SCHEMBL55575
  • SCHEMBL56129
  • SCHEMBL56380
  • SCHEMBL83669
  • SCHEMBL84193
  • UNII-Z4R1WI6C0R
  • Z4R1WI6C0R

Structure identifiers

Canonical SMILES
CCCCC(C)CC
Isomeric SMILES
CCCCC(C)CC
InChI
InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3
InChIKey
LAIUFBWHERIJIH-UHFFFAOYSA-N
PubChem CID
11519

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-methylheptane; not experimental data.

Simulated EI mass spectrum

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