ChemFOnt: Showing chemical card for Hex-trans-2-enyl propionate (CFc000333534)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:42 UTC

Chemfont ID

CFc000333534

Molecule Identification

Common Name

Hex-trans-2-enyl propionate

Definition

2-hexenyl propionate, also known as trans-2-hexenyl propionic acid or (E)-2-hexen-1-ol, propanoate, is a member of the class of compounds known as carboxylic acid esters. Carboxylic acid esters are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 2-hexenyl propionate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-hexenyl propionate has an apple, fruity, and green taste.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
trans-2-Hexenyl propionate	ChEBI
trans-2-Hexenyl propionic acid	Generator
trans-2-Hexenyl propanoic acid	Generator
(2E)-2-Hexenyl propionate	HMDB
(e)-2-Hexen-1-ol, propanoate	HMDB
(e)-2-Hexenyl propanoate	HMDB
(e)-2-Hexenyl propionate	HMDB
2-Hexenyl propanoate	HMDB
FEMA 3932	HMDB
trans-2-Hexenyl N-propionate	HMDB
trans-2-HEXENYLPROPIONATE	HMDB
(2E)-Hex-2-en-1-yl propanoic acid	HMDB
Hex-trans-2-enyl propionic acid	Generator

Chemical Formula

C₉H₁₆O₂

Average Molecular Weight

156.2221

Monoisotopic Molecular Weight

156.115029756

IUPAC Name

(2E)-hex-2-en-1-yl propanoate

Traditional Name

(2E)-hex-2-en-1-yl propanoate

CAS Registry Number

53398-80-4

SMILES

CCC\C=C\COC(=O)CC

InChI Identifier

InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h6-7H,3-5,8H2,1-2H3/b7-6+

InChI Key

LPWKTEHEFDVAQS-VOTSOKGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

propanoate ester (CHEBI:87682 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038272)
Cell membrane (HMDB: HMDB0038272)

Source

Exogenous

Exogenous (HMDB: HMDB0038272)

Food

Food (HMDB: HMDB0038272)

Tea

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0038272)

Biological role

Nutrient (HMDB: HMDB0038272)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.66 g/L	ALOGPS
logP	2.83	ALOGPS
logP	2.63	ChemAxon
logS	-2.4	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	6	ChemAxon
Refractivity	46.08 m³·mol⁻¹	ChemAxon
Polarizability	18.8 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

HMDB0038272

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004508

KNApSAcK ID

Not Available

Chemspider ID

4509343

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352463

PDB ID

Not Available

ChEBI ID

87682

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Hex-trans-2-enyl propionate (CFc000333534)

MOL for CFc000333534 (Hex-trans-2-enyl propionate)

3D MOL for CFc000333534 (Hex-trans-2-enyl propionate)

3D SDF for CFc000333534 (Hex-trans-2-enyl propionate)

3D-SDF for CFc000333534 (Hex-trans-2-enyl propionate)

PDB for CFc000333534 (Hex-trans-2-enyl propionate)

3D PDB for CFc000333534 (Hex-trans-2-enyl propionate)

SMILES for CFc000333534 (Hex-trans-2-enyl propionate)

INCHI for CFc000333534 (Hex-trans-2-enyl propionate)

Structure for CFc000333534 (Hex-trans-2-enyl propionate)

3D Structure for CFc000333534 (Hex-trans-2-enyl propionate)