ChemFOnt: Showing chemical card for D-Decylaldehyde (CFc000333789)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:14:14 UTC

Chemfont ID

CFc000333789

Molecule Identification

Common Name

D-Decylaldehyde

Definition

Lauric aldehyde, also known as dodecyl aldehyde or N-dodecanal, is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, lauric aldehyde is considered to be a fatty aldehyde lipid molecule. Lauric aldehyde is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Lauric aldehyde is an aldehydic, citrus, and fat tasting compound and can be found in a number of food items such as mandarin orange (clementine, tangerine), mollusks, lemon, and fruits, which makes lauric aldehyde a potential biomarker for the consumption of these food products. Lauric aldehyde can be found primarily in feces and saliva.

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 Weight

184.3184

Monoisotopic Molecular Weight

184.18271539

IUPAC Name

dodecanal

Traditional Name

dodecanal

CAS Registry Number

112-54-9

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 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0033933)

Food

Herb and spice

Herb

Coriander (FooDB: FOOD00061)

Process

Not Available

Role

Not Available

Physical Properties

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon