ContaminantDB: (2E,8Z)-Decadiene-4,6-diyn-1-yl 3-methylbutanoate

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:05:38 UTC

Update Date

2016-11-09 01:18:51 UTC

Accession Number

CHEM029326

Identification

Common Name

(2E,8Z)-Decadiene-4,6-diyn-1-yl 3-methylbutanoate

Class

Small Molecule

Description

(2E,8Z)-Decadiene-4,6-diyn-1-yl 3-methylbutanoate is found in fats and oils. (2E,8Z)-Decadiene-4,6-diyn-1-yl 3-methylbutanoate is a constituent of Carthamus tinctorius (safflower)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,8Z)-Decadiene-4,6-diyn-1-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₁₅H₁₈O₂

Average Molecular Mass

230.302 g/mol

Monoisotopic Mass

230.131 g/mol

CAS Registry Number

29444-87-9

IUPAC Name

(2E,8Z)-deca-2,8-dien-4,6-diyn-1-yl 3-methylbutanoate

Traditional Name

(2E,8Z)-deca-2,8-dien-4,6-diyn-1-yl 3-methylbutanoate

SMILES

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

InChI Identifier

InChI=1S/C15H18O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h4-5,10-11,14H,12-13H2,1-3H3/b5-4-,11-10+

InChI Key

FPIBENZMUTVCEK-JWPKELMXSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
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	0.01 g/L	ALOGPS
logP	4.21	ALOGPS
logP	3.95	ChemAxon
logS	-4.4	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	8	ChemAxon
Refractivity	73.47 m³·mol⁻¹	ChemAxon
Polarizability	27.8 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	splash10-0a70-8900000000-6f4a67bdb1ab1e305d4e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-003r-6890000000-42ebc799e038f2984382	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-8900000000-4995e754149ba9603c92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdu-9100000000-7f2c74ebe05adcd98133	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-8790000000-bc56d993737a7d767be9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-7910000000-a5dbca922091fa4115df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-9300000000-f7bfcd8fea9b5db7fd35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9700000000-b9d42bfb0b96155c6357	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004r-9300000000-a731a728bedcc996f1c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9100000000-054516868e4308ba6cb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0940000000-a42d30f8096e7bcb8551	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ufr-4910000000-cf45478c80dc9984cc10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001r-9300000000-0f532ce1fb8294974af9	Spectrum