ChemFOnt: Showing chemical card for Hex-cis-3-en-1-ol caproate (CFc000333526)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:42 UTC

Chemfont ID

CFc000333526

Molecule Identification

Common Name

Hex-cis-3-en-1-ol caproate

Definition

Cis-3-hexenyl hexanoate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Thus, cis-3-hexenyl hexanoate is considered to be a fatty ester lipid molecule. Cis-3-hexenyl hexanoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cis-3-hexenyl hexanoate is a fruity, grassy, and green tasting compound found in citrus, fruits, herbs and spices, and tea, which makes cis-3-hexenyl hexanoate a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
cis-3-Hexenyl hexanoic acid	Generator
(3Z)-3-Hexenyl hexanoate	HMDB
(Z)-3-Hexen-1-ol, hexanoate	HMDB
(Z)-3-Hexenyl hexanoate	HMDB
(Z)-Hex-3-enyl hexanoate	HMDB
3-Hexen-1-ol hexanoate, cis	HMDB
3-Hexenyl ester(Z)-hexanoic acid	HMDB
cis-3-Hexenyl caproate	HMDB
cis-3-Hexenyl caproate (hexanoate)	HMDB
cis-3-Hexenyl hexoate	HMDB
cis-3-Hexenyl N-hexanoate	HMDB
cis-beta -Hexenyl caproate	HMDB
cis-Hexanoic acid, 3-hexenyl ester	HMDB
FEMA 3403	HMDB
Hexanoate(Z)-3-hexen-1-ol	HMDB
Hexanoic acid, (3Z)-3-hexen-1-yl ester	HMDB
Hexanoic acid, (3Z)-3-hexenyl ester	HMDB
Hexanoic acid, 3-hexenyl ester	HMDB
N-Caproic acid cis-3-hexenyl ester	HMDB
(Z)-3-Hexenyl hexanoic acid	Generator

Chemical Formula

C₁₂H₂₂O₂

Average Molecular Weight

198.3019

Monoisotopic Molecular Weight

198.161979948

IUPAC Name

(3Z)-hex-3-en-1-yl hexanoate

Traditional Name

(3Z)-hex-3-en-1-yl hexanoate

CAS Registry Number

31501-11-8

SMILES

CCCCCC(=O)OCC\C=C/CC

InChI Identifier

InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-

InChI Key

RGACQXBDYBCJCY-ALCCZGGFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010594 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0033378)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	4.41	ALOGPS
logP	3.81	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	60.03 m³·mol⁻¹	ChemAxon
Polarizability	24.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0033378

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011408

KNApSAcK ID

C00055585

Chemspider ID

4509415

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352543

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Hex-cis-3-en-1-ol caproate (CFc000333526)

MOL for CFc000333526 (Hex-cis-3-en-1-ol caproate)

3D MOL for CFc000333526 (Hex-cis-3-en-1-ol caproate)

3D SDF for CFc000333526 (Hex-cis-3-en-1-ol caproate)

3D-SDF for CFc000333526 (Hex-cis-3-en-1-ol caproate)

PDB for CFc000333526 (Hex-cis-3-en-1-ol caproate)

3D PDB for CFc000333526 (Hex-cis-3-en-1-ol caproate)

SMILES for CFc000333526 (Hex-cis-3-en-1-ol caproate)

INCHI for CFc000333526 (Hex-cis-3-en-1-ol caproate)

Structure for CFc000333526 (Hex-cis-3-en-1-ol caproate)

3D Structure for CFc000333526 (Hex-cis-3-en-1-ol caproate)