Molecular properties
- Formula
- C13H20
- Molar mass
- 176.30 g·mol−1
- Exact mass
- 176.1565 Da
- 4
- PubChem CID
- 14115
Molecule record
heptylbenzene
C13H20
176.30 g/mol
Loading structure
Functional groups
Alkane / alkyl carbon
Aromatic ring
Physical properties
No source-backed physical properties are curated for this molecule yet.
Common names and synonyms
- 1-PHENYLHEPTANE
- 1-Phenylheptane, 98%
- 1-heptylbenzene
- 1078-71-3
- 12UC21C7SN
- Benzene, heptyl-
- EINECS 214-084-3
- Heptane, 1(or 7)-phenyl-
Show all 24 synonyms
- Heptane, 1-phenyl-
- Heptane, phenyl-
- MFCD00009545
- NSC-97413
- NSC97413
- SCHEMBL139446
- SCHEMBL152118
- SCHEMBL258358
- SCHEMBL2761679
- SCHEMBL302914
- SCHEMBL57721
- SCHEMBL919381
- UNII-12UC21C7SN
- heptyl-benzene
- n-Heptylbenzene
- phenylheptane
Structure identifiers
- Canonical SMILES
- CCCCCCCc1ccccc1
- Isomeric SMILES
- CCCCCCCC1=CC=CC=C1
- InChI
- InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3
- InChIKey
- LBNXAWYDQUGHGX-UHFFFAOYSA-N
- PubChem CID
- 14115
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
No redistributable or simulated spectroscopy record is attached yet.
Simulated NMR
On-demand educational prediction for heptylbenzene; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for heptylbenzene; not experimental data.
Sources
Molecule identity
Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.