ChemFOnt: Showing chemical card for Hex-trans-3-enyl butyrate (CFc000281937)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:49 UTC

Chemfont ID

CFc000281937

Molecule Identification

Common Name

Hex-trans-3-enyl butyrate

Definition

3-hexenyl butanoate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 3-hexenyl butanoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-hexenyl butanoate can be found in tea, which makes 3-hexenyl butanoate a potential biomarker for the consumption of this food product. 3-hexenyl butanoate may be a unique S.cerevisiae (yeast) metabolite.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hexenyl butanoic acid	Generator
Hex-trans-3-enyl butyric acid	Generator

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

hex-3-en-1-yl butanoate

Traditional Name

hex-3-en-1-yl butanoate

CAS Registry Number

None

SMILES

CCCC(=O)OCCC=CCC

InChI Identifier

InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3

InChI Key

ZCHOPXVYTWUHDS-UHFFFAOYSA-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

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302421)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	3.18	ALOGPS
logP	2.92	ChemAxon
logS	-2.8	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	7	ChemAxon
Refractivity	50.83 m³·mol⁻¹	ChemAxon
Polarizability	20.36 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

HMDB0302421

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004510

KNApSAcK ID

C00053005

Chemspider ID

55712

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61839

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Hex-trans-3-enyl butyrate (CFc000281937)

MOL for CFc000281937 (Hex-trans-3-enyl butyrate)

3D MOL for CFc000281937 (Hex-trans-3-enyl butyrate)

3D SDF for CFc000281937 (Hex-trans-3-enyl butyrate)

3D-SDF for CFc000281937 (Hex-trans-3-enyl butyrate)

PDB for CFc000281937 (Hex-trans-3-enyl butyrate)

3D PDB for CFc000281937 (Hex-trans-3-enyl butyrate)

SMILES for CFc000281937 (Hex-trans-3-enyl butyrate)

INCHI for CFc000281937 (Hex-trans-3-enyl butyrate)

Structure for CFc000281937 (Hex-trans-3-enyl butyrate)

3D Structure for CFc000281937 (Hex-trans-3-enyl butyrate)