ContaminantDB: LAURIC ALDEHYDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:11:51 UTC

Update Date

2016-11-09 01:09:42 UTC

Accession Number

CHEM006267

Identification

Common Name

LAURIC ALDEHYDE

Class

Small Molecule

Description

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

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dodecanaldehyde	ChEBI
Dodecyl aldehyde	ChEBI
Lauryl aldehyde	ChEBI
Laurylaldehyde	ChEBI
N-Dodecanal	ChEBI
N-Dodecyl aldehyde	ChEBI
N-Dodecylic aldehyde	ChEBI
N-Lauraldehyde	ChEBI
Dodecanal	Kegg
Lauraldehyde	Kegg
1-Dodecanal	HMDB
1-Dodecyl aldehyde	HMDB
Aldehyde C-12, lauric	HMDB
Aldehyde C12	HMDB
C-12 Aldehyde, lauric	HMDB
C-12 Lauric aldehyde	HMDB
C12 Aldehyde	HMDB
Dodecylaldehyde	HMDB
Duodecylic aldehyde	HMDB
FEMA 2615	HMDB
Lauraldehyde (8ci)	HMDB
Laurinaldehyde	HMDB
Lauric aldehyde	ChEBI

Chemical Formula

C₁₂H₂₄O

Average Molecular Mass

184.318 g/mol

Monoisotopic Mass

184.183 g/mol

CAS Registry Number

112-54-9

IUPAC Name

dodecanal

Traditional Name

dodecanal

SMILES

CCCCCCCCCCCC=O

InChI Identifier

InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3

InChI Key

HFJRKMMYBMWEAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Alpha-hydrogen aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty aldehyde (CHEBI:27836 )
2,3-saturated fatty aldehyde (CHEBI:27836 )
Fatty aldehydes (C02278 )
Fatty aldehydes (LMFA06000071 )
a fatty aldehyde (CPD-7880 )

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	0.0009 g/L	ALOGPS
logP	5.46	ALOGPS
logP	4.32	ChemAxon
logS	-5.3	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	10	ChemAxon
Refractivity	57.75 m³·mol⁻¹	ChemAxon
Polarizability	24.86 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-7f7646c6c5dfd05b37e1	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-d6c6fff4af8756f0fdb0	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-7f7646c6c5dfd05b37e1	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-d6c6fff4af8756f0fdb0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-02j2-9400000000-23ddc60a7786595fbe27	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	splash10-000i-1900000000-3a1e54b428a0d9dc160d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-7900000000-21d3367239d672156d0a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-01de305a88bcdbc6d737	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-0aa5f462182f3303a8d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1900000000-1786629ada02cfeb0ebb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-daa61ab687d5ad3dd831	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-ca9602a541fe011da51a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-8f5abee14024dddc0420	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-9200000000-71e6fe66b32315ce6bb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aor-9000000000-4e5adeb42b91277d4ad0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-5356224ef7dd7d573fc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-d9cd4ebe690de6616bf8	Spectrum