ChemFOnt: Showing chemical card for (Z)-3-Hexenylbenzoate (CFc000281994)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:55 UTC

Chemfont ID

CFc000281994

Molecule Identification

Common Name

(Z)-3-Hexenylbenzoate

Definition

(z)-3-hexenylbenzoate is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid (z)-3-hexenylbenzoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (z)-3-hexenylbenzoate can be found in safflower, which makes (z)-3-hexenylbenzoate a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hex-3-enyl benzoic acid	Generator
(Z)-3-Hexenylbenzoic acid	Generator

Chemical Formula

C₁₃H₁₆O₂

Average Molecular Weight

204.269

Monoisotopic Molecular Weight

204.115029755

IUPAC Name

(3E)-hex-3-en-1-yl benzoate

Traditional Name

(3E)-hex-3-en-1-yl benzoate

CAS Registry Number

25152-85-6

SMILES

[H]\C(CC)=C(\[H])CCOC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3+

InChI Key

BCOXBEHFBZOJJZ-ONEGZZNKSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302478)

Food

Herb and spice

Oilseed crop

Safflower (FooDB: FOOD00042)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	4.01	ALOGPS
logP	3.83	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-6.9	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	6	ChemAxon
Refractivity	62.28 m³·mol⁻¹	ChemAxon
Polarizability	23.75 Å³	ChemAxon
Number of Rings	1	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

HMDB0302478

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004741

KNApSAcK ID

C00029345

Chemspider ID

4509472

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352601

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (Z)-3-Hexenylbenzoate (CFc000281994)

MOL for CFc000281994 ((Z)-3-Hexenylbenzoate)

3D MOL for CFc000281994 ((Z)-3-Hexenylbenzoate)

3D SDF for CFc000281994 ((Z)-3-Hexenylbenzoate)

3D-SDF for CFc000281994 ((Z)-3-Hexenylbenzoate)

PDB for CFc000281994 ((Z)-3-Hexenylbenzoate)

3D PDB for CFc000281994 ((Z)-3-Hexenylbenzoate)

SMILES for CFc000281994 ((Z)-3-Hexenylbenzoate)

INCHI for CFc000281994 ((Z)-3-Hexenylbenzoate)

Structure for CFc000281994 ((Z)-3-Hexenylbenzoate)

3D Structure for CFc000281994 ((Z)-3-Hexenylbenzoate)