ChemFOnt: Showing chemical card for 5-Hexenol (CFc000335242)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:27:40 UTC

Chemfont ID

CFc000335242

Molecule Identification

Common Name

5-Hexenol

Definition

cis-3-Hexen-1-ol, also known as (Z)-3-hexen-1-ol and leaf alcohol, is a colorless oily liquid with an intense grassy-green odor of freshly cut green grass and leaves. It is produced in small amounts by most plants and it acts as an attractant to many predatory insects. cis-3-Hexen-1-ol is a very important aroma compound that is used in fruit and vegetable flavors and in perfumes. The yearly production is about 30 tonnes . 5-hexenol is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. 5-hexenol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 5-hexenol is a green tasting compound found in common thyme, which makes 5-hexenol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₂O

Average Molecular Weight

100.1589

Monoisotopic Molecular Weight

100.088815006

IUPAC Name

hex-5-en-1-ol

Traditional Name

hex-5-en-1-ol

CAS Registry Number

821-41-0

SMILES

OCCCCC=C

InChI Identifier

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2,7H,1,3-6H2

InChI Key

UIZVMOZAXAMASY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Organoleptic effect

Odor

Green

Disposition

Source

Exogenous

Exogenous (FooDB: )

Food

Herb and spice

Herb

Common thyme (FooDB: FOOD00183)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	11.6 g/L	ALOGPS
logP	1.3	ALOGPS
logP	1.39	ChemAxon
logS	-0.94	ALOGPS
pKa (Strongest Acidic)	16.92	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	31.38 m³·mol⁻¹	ChemAxon
Polarizability	12.35 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0164619

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009568

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cis-3-Hexen-1-ol

METLIN ID

Not Available

PubChem Compound

69963

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Hexenol (CFc000335242)

MOL for CFc000335242 (5-Hexenol)

3D MOL for CFc000335242 (5-Hexenol)

3D SDF for CFc000335242 (5-Hexenol)

3D-SDF for CFc000335242 (5-Hexenol)

PDB for CFc000335242 (5-Hexenol)

3D PDB for CFc000335242 (5-Hexenol)

SMILES for CFc000335242 (5-Hexenol)

INCHI for CFc000335242 (5-Hexenol)

Structure for CFc000335242 (5-Hexenol)

3D Structure for CFc000335242 (5-Hexenol)