2-Pentyl furan

Compound Structure:

Synonyms:

2-PENTYLFURAN;2-Amylfuran;2-n-Pentylfuran;Furan, 2-pentyl-;Furan, pentyl-

Compound ID:

NMPC-281

PubChem ID:

19602

Molecular Formula:

C9H14O

Canonical SMILES:

CCCCCC1=CC=CO1

InChIKey:

YVBAUDVGOFCUSG-UHFFFAOYSA-N

About the compound:

2-Pentylfuran is a member of the furan class of compounds. It is essentially furan with the hydrogen atom at position 2 replaced by a pentyl group. This compound is found in various heat-processed foods and drinks, and it has several roles, including being an Aspergillus metabolite, a human urinary metabolite, a volatile oil component, an insect repellent, a flavoring agent, a plant growth stimulator, and a bacterial metabolite. It occurs naturally in organisms like Vitis rotundifolia, Astragalus mongholicus, and Saccharomyces cerevisiae.

GHS Hazard Statements

• H226 (11.55%): Flammable liquid and vapor [Warning Flammable liquids]

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	138.21 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	138.104465066 g/mol
Monoisotopic Mass	138.104465066 g/mol
Topological Polar Surface Area	13.1Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	80.8
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes
Physical Description	Colorless liquid; [Alfa Aesar MSDS]
Boiling Point	64.00 to 66.00 °C. @ 23.00 mm Hg
Density	0.886-0.893
Solubility	Slightly soluble in water

Source: PubChem

Source Species:

Solanum nigrum
Hirsute Palisota
Araucaria cunninghamii

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