ContaminantDB: Ethyl (Z,Z)-5,8-tetradecadienoate

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:24:42 UTC

Update Date

2016-11-09 01:20:43 UTC

Accession Number

CHEM032462

Identification

Common Name

Ethyl (Z,Z)-5,8-tetradecadienoate

Class

Small Molecule

Description

Ethyl (Z,Z)-5,8-tetradecadienoate is found in pomes. Ethyl (Z,Z)-5,8-tetradecadienoate is a constituent of pear volatiles.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl (Z,Z)-5,8-tetradecadienoic acid	Generator
Ethyl (5E,8Z)-tetradeca-5,8-dienoic acid	Generator

Chemical Formula

C₁₆H₂₈O₂

Average Molecular Mass

252.392 g/mol

Monoisotopic Mass

252.209 g/mol

CAS Registry Number

28369-25-7

IUPAC Name

ethyl (5E,8Z)-tetradeca-5,8-dienoate

Traditional Name

ethyl (5E,8Z)-tetradeca-5,8-dienoate

SMILES

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

InChI Identifier

InChI=1S/C16H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h8-9,11-12H,3-7,10,13-15H2,1-2H3/b9-8-,12-11+

InChI Key

UHRNCGFBWFZBLC-UONSLQGUSA-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
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	0.0005 g/L	ALOGPS
logP	5.69	ALOGPS
logP	5.15	ChemAxon
logS	-5.7	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	12	ChemAxon
Refractivity	79.63 m³·mol⁻¹	ChemAxon
Polarizability	31.17 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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	splash10-05fs-5920000000-902276c7959849f55acd	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	splash10-0udi-1290000000-090670859f3018db95b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0q4j-9850000000-752dfb7a7c1dfb9f8c77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9400000000-27cce9fe3ddcee5c5621	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-1090000000-bf2113789a5af15080ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pba-4190000000-c3a84822662ecfec9490	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054p-9220000000-d52dbb4748511614666d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-a4e87a4656f3e6ffd0e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2190000000-d4b90d3c1471ae6748d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9110000000-c91ac372c98cc1e8193e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zgi-7950000000-cc8028e8899b260c24e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05o4-9200000000-bc90176121b856b9445e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-067l-9000000000-e0131af383251ef016e1	Spectrum