ContaminantDB: 1-Tridecene

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:33:26 UTC

Update Date

2026-04-17 16:11:48 UTC

Accession Number

CHEM011129

Identification

Common Name

1-Tridecene

Class

Small Molecule

Description

1-Tridecene is found in fats and oils. 1-Tridecene is a constituent of coconut (Cocos nucifera) flesh. Also present in heated oils of peanut, sunflower and butter

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
N-Tridec-1-ene	MeSH
Tridecene	MeSH
1-Tridecylene	HMDB
alpha-Tridecene	HMDB
Tridec-1-ene	HMDB
Tridecene-1	HMDB
Tridecylene	HMDB

Chemical Formula

C₁₃H₂₆

Average Molecular Mass

182.346 g/mol

Monoisotopic Mass

182.203 g/mol

CAS Registry Number

2437-56-1

IUPAC Name

tridec-1-ene

Traditional Name

1-tridecene

SMILES

CCCCCCCCCCCC=C

InChI Identifier

InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-13H2,2H3

InChI Key

VQOXUMQBYILCKR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Unsaturated aliphatic hydrocarbons

Direct Parent

Unsaturated aliphatic hydrocarbons

Alternative Parents

Alkenes

Substituents

Unsaturated aliphatic hydrocarbon
Olefin
Alkene
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydrocarbons (LMFA11000331 )

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	0.00019 g/L	ALOGPS
logP	6.89	ALOGPS
logP	5.94	ChemAxon
logS	-6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	61.66 m³·mol⁻¹	ChemAxon
Polarizability	25.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-01wk-9400000000-2ba0ec20f0b2ccfde7b0	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-01wk-9400000000-2ba0ec20f0b2ccfde7b0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-c1ff8e2ebb83cb19e6f2	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	splash10-001i-0900000000-c37c5b91006572c12daa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-4900000000-d68d3f6649eaa1194c15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-a2a78644250de2e57e1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-08fab17480f0a8f153f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-ac7e1ae306de922873bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lr-7900000000-a839e096706dfbdb7e6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ac4-9100000000-2c95ad35121d55cee2cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-14d2ecaa2c7cb0e4a4e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-eb28f0f20627404c83cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-a403d3b5ba70bb1e7cd4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-a403d3b5ba70bb1e7cd4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-010r-6900000000-1ddc63fec10823fa5032	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

HMDB0030930

FooDB ID

FDB002899

Phenol Explorer ID

Not Available

KNApSAcK ID

C00058045

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

16180

ChEBI ID

Not Available

PubChem Compound ID

17095

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

1-Tridecene (CHEM011129)

Structure for CHEM011129: 1-Tridecene