Chemical substance record

2-heptylfuran

3777-71-7C₁₁H₁₈O166.264 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a heptyl group. It is an effective inhibitor of chemical induced carcinogenesis. — ChEBI

Safety references

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Identity & molecular properties

Source-linked values

CAS number	3777-71-7	ChEBI ↗
Molecular formula	C₁₁H₁₈O	ChEBI ↗
Molar mass	166.264 g/mol	ChEBI ↗
Monoisotopic mass	166.13577 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:167091	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	166.26 g/mol	PubChem ↗
Exact mass	166.135765193 Da	PubChem ↗
Computed XLogP	4.7	PubChem ↗
Topological polar surface area (Å²)	13.1	PubChem ↗
H-bond donors	0	PubChem ↗
H-bond acceptors	1	PubChem ↗
Rotatable bonds	6	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

2-heptylfuran

IUPAC name

2-heptylfuran

InChIKey

BHTUFJXTYNLISA-UHFFFAOYSA-N

SMILES

CCCCCCCc1ccco1

InChI

InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3

Classification & relationships

ChEBI ontology

furansChEBI parent class · 24129 ↗

organic heterocyclic compound organic molecular entity

Roles recorded in ChEBI

plant growth regulatorantineoplastic agentflavouring agentmammalian metaboliteplant metabolitefungal metaboliteMaillard reaction product

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00601453 mol

Uses 166.264 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 11 atoms

79.46%

H

Hydrogen · 18 atoms

10.91%

O

Oxygen · 1 atom

9.62%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Inhibitory effects of 2-n-heptylfuran and 2-n-butylthiophene on benzo[a]pyrene-induced lung and forestomach tumorigenesis in A/J mice. ↗Nutrition and cancer · 1992 · PMID 1574441

Inhibitory effects of constituents of an endophytic fungus Hypoxylon investiens on nitric oxide and interleukin-6 production in RAW264.7 macrophages. ↗Chemistry & biodiversity · 2014 Jun · PMID 24934680

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:167091

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 19603 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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