Showing Compound Pear ester (FDB015513)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:53 UTC

Update date

2019-11-26 03:11:44 UTC

Primary ID

FDB015513

Secondary Accession Numbers

FDB015514

Chemical Information

FooDB Name

Pear ester

Description

Ethyl 2Z,4E-decadienoic acid, also known as ethyl trans-2,cis-4-decadienoate or ethyl decadienoate, 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 significant number of articles have been published on Ethyl 2Z,4E-decadienoic acid.

CAS Number

3025-30-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Ethyl (2E,4Z)-decadienoate	ChEBI
Ethyl 2-trans-4-cis-decadienoate	ChEBI
Ethyl decadienoate	ChEBI
Ethyl trans-2,cis-4-decadienoate	ChEBI
Pear ester	ChEBI
WE(2:0/10:2(2E,4Z))	ChEBI
(2E,4Z)-2,4-Decadienoic acid, ethyl ester	Kegg
Ethyl (2E,4Z)-decadienoic acid	Generator
Ethyl 2-trans-4-cis-decadienoic acid	Generator
Ethyl decadienoic acid	Generator
Ethyl trans-2,cis-4-decadienoic acid	Generator
(2E,4Z)-2,4-Decadienoate, ethyl ester	Generator
Ethyl 2Z,4E-decadienoate	Generator
Ethyl (2E,4E)-2,4-decadienoate	HMDB
Ethyl (2E,4Z)-2,4-decadienoate	HMDB
Ethyl (e)-2,(Z)-4-decadienoate	HMDB
Ethyl (e,Z)-2,4-decadienoate	HMDB
Ethyl (e,Z)-decadienoate	HMDB
Ethyl 2,4 (e,Z)-decadienoate	HMDB
Ethyl 2,4-decadienoate	HMDB
Ethyl ester(2E,4Z)-2,4-decadienoic acid	HMDB
Ethyl ester(e,Z)-2,4-decadienoic acid	HMDB
Ethyl(e,Z)-decadienoate	HMDB
Ethyl-deca-(2E,4Z)-dienoate	HMDB
FEMA 3148	HMDB
Ethyl 2E,4Z-decadienoic acid	Generator
2,4-Decadienoic acid, ethyl ester, (2E,4Z)-	biospider
2,4-decadienoic Acid, Ethyl Ester, (e,z)-	biospider
ethyl (2E,4Z)-2,4-decadienoate	biospider
Ethyl (E,Z)-2,4-decadienoate	biospider
Ethyl (E,Z)-decadienoate	biospider
ethyl (E)-2,(Z)-4-decadienoate	biospider
Ethyl 2,4 (E,Z)-decadienoate	biospider
Ethyl(e,z)-decadienoate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.53	ALOGPS
logP	3.96	ChemAxon
logS	-4.2	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	8	ChemAxon
Refractivity	61.21 m³·mol⁻¹	ChemAxon
Polarizability	23.26 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

C12H20O2

IUPAC name

ethyl (2E,4Z)-deca-2,4-dienoate

InChI Identifier

InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+

InChI Key

OPCRGEVPIBLWAY-QNRZBPGKSA-N

Isomeric SMILES

CCCCC\C=C/C=C/C(=O)OCC

Average Molecular Weight

196.286

Monoisotopic Molecular Weight

196.146329884

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

fatty acid ester (CHEBI:4896 )
Wax monoesters (LMFA07010480 )

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 73.43%; H 10.27%; O 16.30%	DFC
Melting Point	Not Available
Boiling Point	Bp0.05 84-86°	DFC
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
EI-MS	Mass Spectrum (Electron Ionization)	splash10-004j-9300000000-1b9191f804913caf2c26	2014-09-20	View Spectrum
Predicted GC-MS	Pear ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0kdl-9600000000-65b6300b4d4ce59b60d8	Spectrum
Predicted GC-MS	Pear ester, 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	splash10-0002-1900000000-99bbe94cf97a0f385a5a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pba-5900000000-960781d8486c7fc4abb2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ktf-9100000000-3f5bcc15c2b06635766e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-5826a657d69ba42490da	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-3900000000-03f25a33582b841f893b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9600000000-e886b02d4e90ca518740	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-fd1655bb73fd18585f5b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-2900000000-6b8badc38453a2808de3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9100000000-2621274fb96f95ace414	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00gj-9600000000-3d5c9d7625ebf012a0ad	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-067i-9200000000-eb461706d0c10f7b6dde	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-069r-9000000000-3b5f7f7ee1c99fbb802e	2021-09-22	View Spectrum

NMR

Type	Description		View

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C08486

Pubchem Compound ID

5281162

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

JJK69-C:KCX37-S

EAFUS ID

1166

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00001309

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

3025-30-7

GoodScent ID

rw1029341

SuperScent ID

5281162

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
pear	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creamy	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.