ContaminantDB: Methyl 4,8-decadienoate

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:39:33 UTC

Update Date

2016-11-09 01:17:32 UTC

Accession Number

CHEM022560

Identification

Common Name

Methyl 4,8-decadienoate

Class

Small Molecule

Description

Methyl 4,8-decadienoate is found in alcoholic beverages. Methyl 4,8-decadienoate is a constituent of essential oil of hops (Humulus lupulus)

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 4,8-decadienoic acid	Generator
(2-Hydroxyethyl)hydrazine	HMDB
1-(2-Hydroxyethyl)hydrazine	HMDB
2-Hydrazineethanol	HMDB
2-hydrazino-Ethanol	HMDB
2-Hydrazinoethanol	HMDB
2-Hydrazinoethyl alcohol	HMDB
2-Hydrazinyl-ethanol	HMDB
2-Hydrazinylethanol	HMDB
2-Hydroxyethylhydrazine	HMDB
2-Hydroxyethylhydrazine 97%	HMDB
beta-Hydroxyethyl hydrazine	HMDB
beta-Hydroxyethylhydrazine	HMDB
BOH	HMDB
Brombloom	HMDB
Ethanol, 2-hydrazino	HMDB
Ethanolhydrazine	HMDB
HEH	HMDB
Hydrazineethanol	HMDB
Hydrazinoethanol	HMDB
Hydroxyethylhydrazine	HMDB
N-(2-Hydroxyethyl)hydrazine	HMDB
Omaflora	HMDB
Methyl (4Z,8Z)-deca-4,8-dienoic acid	Generator

Chemical Formula

C₁₁H₁₈O₂

Average Molecular Mass

182.259 g/mol

Monoisotopic Mass

182.131 g/mol

CAS Registry Number

1191-03-3

IUPAC Name

methyl (4Z,8Z)-deca-4,8-dienoate

Traditional Name

methyl (4Z,8Z)-deca-4,8-dienoate

SMILES

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

InChI Identifier

InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3/b4-3-,8-7-

InChI Key

ZYNYTTXGMNCKDP-KPDBFRNYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl 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	0.051 g/L	ALOGPS
logP	3.59	ALOGPS
logP	3.01	ChemAxon
logS	-3.6	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	7	ChemAxon
Refractivity	56.48 m³·mol⁻¹	ChemAxon
Polarizability	21.69 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	splash10-0a6r-9500000000-3ed3a22c400c11076875	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	splash10-0f89-0900000000-59d10503aacded71fa68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kai-5900000000-adf2954726d74ac37f78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ldl-9100000000-f237bfcf6be1547527f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-701e6fccfe65ae5b2664	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-1900000000-bc7097cffead3c31fb00	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9300000000-746da06d81076ebbe7b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000t-0900000000-91de6bb1596fefb71592	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-007k-1900000000-d437ad2f95c490e623a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gi3-9200000000-13db1e5a45de424e6c33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-067i-9300000000-b228846694cc021e5315	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-9000000000-e91fd3b31c039fcac166	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-069u-9000000000-c544d64cd27f9567e3b5	Spectrum