ContaminantDB: TRIDECANAL

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:29:30 UTC

Update Date

2016-11-09 01:13:39 UTC

Accession Number

CHEM007722

Identification

Common Name

TRIDECANAL

Class

Small Molecule

Description

Tridecanal is found in citrus. Tridecanal is a volatile flavour component of coriander leaf. Also in lemon and cucumber oil

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
1-Tridecanal	HMDB
N-Tridecanal	HMDB
N-Tridecylaldehyde	HMDB
Tridecanaldehyde	HMDB
Tridecane aldehyde	HMDB
Tridecyl aldehyde	HMDB

Chemical Formula

C₁₃H₂₆O

Average Molecular Mass

198.345 g/mol

Monoisotopic Mass

198.198 g/mol

CAS Registry Number

10486-19-8

IUPAC Name

tridecanal

Traditional Name

tridecanal

SMILES

CCCCCCCCCCCCC=O

InChI Identifier

InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3

InChI Key

BGEHHAVMRVXCGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty aldehydes

Direct Parent

Fatty aldehydes

Alternative Parents

Substituents

Fatty aldehyde
Alpha-hydrogen aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty aldehydes (LMFA06000074 )

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	0.00038 g/L	ALOGPS
logP	5.88	ALOGPS
logP	4.76	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	17.79	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	62.36 m³·mol⁻¹	ChemAxon
Polarizability	27.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0apj-9100000000-b61d4f5b308532d094c4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05mo-9000000000-62219af33beb40e81666	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-588dc92dd3c8395a37bd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0apj-9100000000-b61d4f5b308532d094c4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05mo-9000000000-62219af33beb40e81666	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-588dc92dd3c8395a37bd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-9700000000-116fadb0cc67c6d833ab	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	splash10-0002-1900000000-95149cabfad446c121d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-6900000000-eff362d98210c99b9554	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-e69e0ffb225802254451	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-5195d86122dbce628719	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1900000000-8f953a30f8b927c731d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-2e96d0e2e75ae108be85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0awa-9100000000-8188fb6792295566d2fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0avl-9000000000-da0dd92d5369a39b13f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-a872981e9f2fc2623695	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-304a4694823f53c2bb76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-73363b936e126cbc7387	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05tf-9300000000-fa0f11f55520da14af7a	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-417a2a3975d3bc892845	Spectrum