Showing Compound Hexyl crotonate (FDB015069)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:38 UTC

Update date

2015-07-20 23:14:30 UTC

Primary ID

FDB015069

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hexyl crotonate

Description

Hexyl crotonate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Hexyl crotonate.

CAS Number

19089-92-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Hexyl crotonic acid	Generator
2-Butenoic acid, hexyl ester	HMDB
Crotonic acid, hexyl ester	HMDB
FEMA 3354	HMDB
Hexyl (2E)-2-butenoate	HMDB
Hexyl 2-butenoate	HMDB
Hexyl ester(2E)-2-butenoic acid	HMDB
Hexyl ester(2Z)-2-butenoic acid	HMDB
Hexyl ester(e)-crotonic acid	HMDB
Hexyl ester(Z)-2-butenoic acid	HMDB
Hexyl trans-2-butenoate	HMDB
N-Hexyl 2-butenoate	HMDB
2-Butenoic acid, hexyl ester, (2E)-	biospider
2-Butenoic acid, hexyl ester, (2Z)-	biospider
2-Butenoic acid, hexyl ester, (Z)-	biospider
Crotonic acid, hexyl ester, (e)-	biospider
Hexyl crotonate	db_source
Hexyl ester(2e)-2-butenoic acid	HMDB
n-Hexyl 2-butenoate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	3.64	ALOGPS
logP	3.51	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-6.8	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	50.81 m³·mol⁻¹	ChemAxon
Polarizability	20.52 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

Chemical Formula

C10H18O2

IUPAC name

hexyl (2Z)-but-2-enoate

InChI Identifier

InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4,8H,3,5-7,9H2,1-2H3/b8-4-

InChI Key

MZNHUHNWGVUEAT-YWEYNIOJSA-N

Isomeric SMILES

CCCCCCOC(=O)\C=C/C

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

Classification

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
Alpha,beta-unsaturated carboxylic ester
Enoate 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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 70.55%; H 10.66%; O 18.80%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Hexyl crotonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-9000000000-17a7dbffeb305c2593f6	Spectrum
Predicted GC-MS	Hexyl crotonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-5900000000-93bbac668e1a962139bd	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9100000000-fa23c76118f680403865	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9000000000-5587207456d0b54c6b61	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-7900000000-7f72f72e86010142548e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-9200000000-bfa663abd459f62f495a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014u-9000000000-4e152242596ee67c3030	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0uxr-3900000000-27bb135ebf9f72cf329e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-001485469cce6e7bce74	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-1a6fabe0650088353fac	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05mx-9000000000-f41ecfdaa109b53a47c6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066u-9000000000-09d2da0cc108c1025484	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-326ddb8a38ae20aa9ea1	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4512436

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5356908

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36211

CRC / DFC (Dictionary of Food Compounds) ID

CVK79-M:JYB48-D

EAFUS ID

1674

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1026941

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
caramel	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
walnut	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
radish	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Hexyl crotonate (FDB015069)

Structure for FDB015069 (Hexyl crotonate)