2-n-Heptylfuran - Moligand™, ≥98% , CAS No.3777-71-7

CAS: 3777-71-7 Cat. No.: N331664 Molecular Weight: 166.26 EC Number: 223-236-8

GRADE & PURITY Moligand™, ≥98%

Synonyms

HEPTYLFURAN, 2-N- | CHEBI:167091 | Furan, 2-heptyl- | BHTUFJXTYNLISA-UHFFFAOYSA-N | FEMA No. 3401 | SCHEMBL1868812 | UNII-7W55A39QXM | CCRIS 6901 | 2-heptyluran | PS-11660 | 7W55A39QXM | AKOS005266535 | FT-0612487 | DTXSID2063187 | Furan, heptyl- | Q27268

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

2-n-Heptylfuran is an inhibitor of benzo[a]pyrene (BP)-induced tumorigenesis in lung, liver, small bowel mucosa, and forestomach tissues in mice at doses greater than 50 μmol.

Specifications

Synonyms

HEPTYLFURAN, 2-N- | CHEBI:167091 | Furan, 2-heptyl- | BHTUFJXTYNLISA-UHFFFAOYSA-N | FEMA No. 3401 | SCHEMBL1868812 | UNII-7W55A39QXM | CCRIS 6901 | 2-heptyluran | PS-11660 | 7W55A39QXM | AKOS005266535 | FT-0612487 | DTXSID2063187 | Furan, heptyl- | Q27268

Specifications & Purity

Moligand™, ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCCC1=CC=CO1
• IUPAC Name: 2-heptylfuran
• InChIKey: BHTUFJXTYNLISA-UHFFFAOYSA-N
• INCHI: 1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3
• Isomeric SMILES: CCCCCCCC1=CC=CO1
• Molecular Weight: 166.26
• Reaxy-Rn: 1281373
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1281373&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: Furans Oxacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Furan - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Boil Point(°C): 96-98° C at 30 mmHg
• Molecular Weight: 166.260 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 166.136 Da
• Monoisotopic Mass: 166.136 Da
• Topological Polar Surface Area: 13.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 101.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Yimeng Ren, Longzhu Zhou, Chaohua Tang, Jing Li, Yujie Shi, Qingyu Zhao, Junmin Zhang, Yueyu Bai.  (2025)  Characterization of lipid distribution and volatile profile in high-marbling beef of Jiaxian Red cattle.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2025.107374]