ContaminantDB: 1-Acetoxy-4,6-tetradecadiene-8,10,12-triyne

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:00:07 UTC

Update Date

2016-11-09 01:17:58 UTC

Accession Number

CHEM024905

Identification

Common Name

1-Acetoxy-4,6-tetradecadiene-8,10,12-triyne

Class

Small Molecule

Description

1-Acetoxy-4,6-tetradecadiene-8,10,12-triyne is found in herbs and spices. 1-Acetoxy-4,6-tetradecadiene-8,10,12-triyne is isolated from roots of Tanacetum vulgare (tansy

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(4E,6E)-Tetradeca-4,6-dien-8,10,12-triyn-1-yl acetic acid	HMDB

Chemical Formula

C₁₆H₁₆O₂

Average Molecular Mass

240.297 g/mol

Monoisotopic Mass

240.115 g/mol

CAS Registry Number

6581-87-9

IUPAC Name

(4E,6E)-tetradeca-4,6-dien-8,10,12-triyn-1-yl acetate

Traditional Name

(4E,6E)-tetradeca-4,6-dien-8,10,12-triyn-1-yl acetate

SMILES

CC#CC#CC#C\C=C\C=C\CCCOC(C)=O

InChI Identifier

InChI=1S/C16H16O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h9-12H,13-15H2,1-2H3/b10-9+,12-11+

InChI Key

CWMYRIMGSBQMJG-HULFFUFUSA-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
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	0.0076 g/L	ALOGPS
logP	4.52	ALOGPS
logP	3.72	ChemAxon
logS	-4.5	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	9	ChemAxon
Refractivity	77.61 m³·mol⁻¹	ChemAxon
Polarizability	29.75 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	splash10-0006-7900000000-062736eeb14b39a3074c	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	splash10-0006-1690000000-3bfc69ffd8809797df86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-2900000000-9ac486e9052ea8e8ceac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufu-9600000000-bab72e69d92db4d63e85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-5290000000-8a226c54bb965780fc41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9220000000-abe251f36b6514e7b06c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9100000000-a2dda97c8b82fe658270	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0550-8790000000-588b27d37754940d93ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9100000000-d067eb777390a453c199	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-8900000000-4d494353ebb48d13289a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-2910000000-22952c7c51c10af5aff1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0059-4900000000-cf6344a92fe31b3e7e57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0209-5900000000-e9ae21f02ab9e9a671ec	Spectrum