ContaminantDB: MYRISTALDEHYDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:18:24 UTC

Update Date

2016-11-09 01:09:49 UTC

Accession Number

CHEM006848

Identification

Common Name

MYRISTALDEHYDE

Class

Small Molecule

Description

A long-chain fatty aldehyde that is tetradecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It is found in coriander.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Tetradecanal	ChEBI
CH3(CH2)12CHO	ChEBI
Myristic aldehyde	ChEBI
Myristylaldehyde	ChEBI
N-C13H27CHO	ChEBI
N-Tetradecanal	ChEBI
N-Tetradecyl aldehyde	ChEBI
Tetradecyl aldehyde	ChEBI
Tetradecylaldehyde	ChEBI
1-Tetradecyl aldehyde	HMDB
Aldehyde C-14	HMDB
FEMA 2763	HMDB
Myristaldehyde	HMDB
Tetradecanal	MeSH

Chemical Formula

C₁₄H₂₈O

Average Molecular Mass

212.372 g/mol

Monoisotopic Mass

212.214 g/mol

CAS Registry Number

124-25-4

IUPAC Name

tetradecanal

Traditional Name

tetradecanal

SMILES

CCCCCCCCCCCCCC=O

InChI Identifier

InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3

InChI Key

UHUFTBALEZWWIH-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

long-chain fatty aldehyde (CHEBI:84067 )
2,3-saturated fatty aldehyde (CHEBI:84067 )
Fatty aldehydes (LMFA06000078 )
a fatty aldehyde (CPD-7886 )

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	0.00018 g/L	ALOGPS
logP	6.25	ALOGPS
logP	5.21	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	15.56	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	12	ChemAxon
Refractivity	66.96 m³·mol⁻¹	ChemAxon
Polarizability	29.12 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	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)	splash10-01c4-9300000000-179d554bb2fae7fd5ffd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0536-9000000000-e2a96717d418d3033297	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-f8f83eee05782910ff11	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01c4-9300000000-179d554bb2fae7fd5ffd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0536-9000000000-e2a96717d418d3033297	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-f8f83eee05782910ff11	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004s-9800000000-0985342cbc2a72231830	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	splash10-03di-1490000000-a9a7debf06879d9331a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-9830000000-5ee994d9dbc6f6e5ad0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-173d04c32be4e2d7fa73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-ddd813a50b29465ef9db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2290000000-fdc3e4f47d732d4f8081	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-4af66d98265b834dfc75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-15232dd86e1e61afbfd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-aa9517e156220d890e6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9310000000-e85ee9658112b2e20c98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ce9-9110000000-33f3ec704321514c3b2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-9000000000-8da813c1ae86c6eb16c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-9e7364a9a97ebf02d689	Spectrum