ChemFOnt: Showing chemical card for Hex-cis-3-en-1-ol butyrate (CFc000333525)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:41 UTC

Chemfont ID

CFc000333525

Molecule Identification

Common Name

Hex-cis-3-en-1-ol butyrate

Definition

3z-hexenyl butyrate, also known as butanoic acid, (3z)-3-hexen-1-yl ester or (Z)-3-hexen-1-ol, 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. Thus, 3z-hexenyl butyrate is considered to be a fatty ester lipid molecule. 3z-hexenyl butyrate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3z-hexenyl butyrate is an apple, buttery, and fresh tasting compound found in citrus, fruits, safflower, and tea, which makes 3z-hexenyl butyrate a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
cis-3-Hexenyl butyric acid	Generator
(3Z)-3-Hexenyl butyrate	HMDB
(Z)-3-Hexen-1-ol, butanoate	HMDB
(Z)-3-Hexen-1-yl butanoate	HMDB
(Z)-3-Hexenyl butanoate	HMDB
(Z)-3-Hexenyl butyrate	HMDB
(Z)-Hex-3-enyl butanoate	HMDB
(Z)-Hex-3-enyl butyrate	HMDB
3(Z)-Hexenyl butanoate	HMDB
3-Hexenyl butyrate	HMDB
3-Hexenyl ester(Z)-butanoic acid	HMDB
3-Hexenyl ester(Z)-butyric acid	HMDB
beta,gamma-Hexenyl butyrate	HMDB
Butanoate(Z)-3-hexen-1-ol	HMDB
Butanoic acid, (3Z)-3-hexen-1-yl ester	HMDB
Butanoic acid, (3Z)-3-hexenyl ester	HMDB
Butanoic acid, (Z)-3-hexenyl ester	HMDB
cis-3-Hexen-1-yl butyrate	HMDB
cis-3-Hexenyl butanoate	HMDB
cis-3-Hexenyl N-butyrate	HMDB
cis-Butyric acid, 3-hexenyl ester	HMDB
cis-Hex-3-enyl butanoate	HMDB
cis-Hex-3-enyl butyrate	HMDB
FEMA 3402	HMDB
Hex-3(Z)-enyl butanoate	HMDB
Hexenyl butanoate (3Z)	HMDB
Is-3-hexenyl N-butyrate	HMDB
3Z-Hexenyl butyric acid	Generator

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

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

Traditional Name

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

CAS Registry Number

16491-36-4

SMILES

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

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/b6-5-

InChI Key

ZCHOPXVYTWUHDS-WAYWQWQTSA-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 (LMFA07010593 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0033377)

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	20.28 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

HMDB0033377

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011407

KNApSAcK ID

C00053005

Chemspider ID

4509328

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352438

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 butyrate (CFc000333525)

MOL for CFc000333525 (Hex-cis-3-en-1-ol butyrate)

3D MOL for CFc000333525 (Hex-cis-3-en-1-ol butyrate)

3D SDF for CFc000333525 (Hex-cis-3-en-1-ol butyrate)

3D-SDF for CFc000333525 (Hex-cis-3-en-1-ol butyrate)

PDB for CFc000333525 (Hex-cis-3-en-1-ol butyrate)

3D PDB for CFc000333525 (Hex-cis-3-en-1-ol butyrate)

SMILES for CFc000333525 (Hex-cis-3-en-1-ol butyrate)

INCHI for CFc000333525 (Hex-cis-3-en-1-ol butyrate)

Structure for CFc000333525 (Hex-cis-3-en-1-ol butyrate)

3D Structure for CFc000333525 (Hex-cis-3-en-1-ol butyrate)