ContaminantDB: Ethyl (2E,6Z)-dodecadienoate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 22:05:17 UTC

Update Date

2016-11-09 01:18:00 UTC

Accession Number

CHEM025024

Identification

Common Name

Ethyl (2E,6Z)-dodecadienoate

Class

Small Molecule

Description

Ethyl (2E,6Z)-dodecadienoate is found in pomes. Ethyl (2E,6Z)-dodecadienoate is a constituent of Bartlett pears

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl (2E,6Z)-dodecadienoic acid	Generator
Ethyl (2E,6Z)-dodeca-2,6-dienoate	HMDB

Chemical Formula

C₁₄H₂₄O₂

Average Molecular Mass

224.339 g/mol

Monoisotopic Mass

224.178 g/mol

CAS Registry Number

28380-08-7

IUPAC Name

ethyl (2E,6Z)-dodeca-2,6-dienoate

Traditional Name

ethyl (2E,6Z)-dodeca-2,6-dienoate

SMILES

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

InChI Identifier

InChI=1S/C14H24O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h8-9,12-13H,3-7,10-11H2,1-2H3/b9-8-,13-12+

InChI Key

AASSLPGKTZCKLS-YILALFFRSA-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
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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	5.28	ALOGPS
logP	4.85	ChemAxon
logS	-5	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	10	ChemAxon
Refractivity	70.41 m³·mol⁻¹	ChemAxon
Polarizability	27.28 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0rtd-7900000000-32c1f3f0ea252b42f153	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-2790000000-b8d83b82c87b3d7c0f51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002r-7910000000-18be1e3629e35f6f7d96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-e7e77d8b5f4cb1054785	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-2790000000-71e44b9c0c44633f3b65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ba-5930000000-3ae7bb77345c94555b95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002b-9700000000-90257e36da97b67cf752	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0059-9610000000-56f7727db3cf02df0ded	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-9100000000-d10524c67da020095bef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-067l-9000000000-cfdfa6968ecfcda24ba3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0930000000-493ba07daf4593c744cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1910000000-014c34e6d1e5ddb43b40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kg-9400000000-dcfcc54bf88e49d72029	Spectrum