ContaminantDB: (Z,Z)-1,8,11-Heptadecatriene

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:33:10 UTC

Update Date

2016-11-09 01:18:08 UTC

Accession Number

CHEM025694

Identification

Common Name

(Z,Z)-1,8,11-Heptadecatriene

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₃₀

Average Molecular Mass

234.420 g/mol

Monoisotopic Mass

234.235 g/mol

CAS Registry Number

56134-03-3

IUPAC Name

(8Z,11Z)-heptadeca-1,8,11-triene

Traditional Name

(8Z,11Z)-heptadeca-1,8,11-triene

SMILES

CCCCC\C=C/C\C=C/CCCCCC=C

InChI Identifier

InChI=1S/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,12,14-15,17H,1,4-11,13,16H2,2H3/b14-12-,17-15-

InChI Key

XFZBIINLEPBMDY-NERFDCTISA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Olefins

Direct Parent

Alkatrienes

Alternative Parents

Unsaturated aliphatic hydrocarbons

Substituents

Alkatriene
Unsaturated aliphatic hydrocarbon
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	9.4e-05 g/L	ALOGPS
logP	7.2	ALOGPS
logP	6.99	ChemAxon
logS	-6.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	82.3 m³·mol⁻¹	ChemAxon
Polarizability	31.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0190000000-5d1f7dd320a0db599b27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-6950000000-13d1680de21c0c165a93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fr6-9610000000-5ed258ec1f02af3a5793	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-ec4a49bf24cdf97ab23e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-1eaa316bc77124646fae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lr-6940000000-d1b8d0b7a47bda6283e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9680000000-b60e24352fa1cee48364	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0apl-9200000000-2893f8857aa586b7c0a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9000000000-6759b006f4af1188958f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-1e57a98cc7f3d8408756	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-e6ac9d0ac4b85ee2cf0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fzl-4920000000-d3cf928490369a1641d0	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0302479

FooDB ID

FDB004743

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4509566

ChEBI ID

Not Available

PubChem Compound ID

5352709

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

(Z,Z)-1,8,11-Heptadecatriene (CHEM025694)

Structure for CHEM025694: (Z,Z)-1,8,11-Heptadecatriene