AFCDB: Hexadecanal (FDB003048)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:38 UTC

Update date

2020-04-21 18:02:55 UTC

Primary ID

FDB003048

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hexadecanal

Description

Palmitaldehyde, also known as 1-hexadecanal, 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. Thus, palmitaldehyde is considered to be a fatty aldehyde lipid molecule. Palmitaldehyde is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

CAS Number

629-80-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	5.9e-05 g/L	ALOGPS
logP	7.18	ALOGPS
logP	6.1	ChemAxon
logS	-6.6	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	14	ChemAxon
Refractivity	76.16 m³·mol⁻¹	ChemAxon
Polarizability	33.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C16H32O

IUPAC name

hexadecanal

InChI Identifier

InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3

InChI Key

NIOYUNMRJMEDGI-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCC=O

Average Molecular Weight

240.4247

Monoisotopic Molecular Weight

240.245315646

Classification

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:17600 )
2,3-saturated fatty aldehyde (CHEBI:17600 )
Fatty aldehydes (LMFA06000088 )
a small molecule (PALMITALDEHYDE )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	C 79.93%; H 13.41%; O 6.65%	DFC
Melting Point	Mp 34°	DFC
Boiling Point	Bp29 200-202°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	0
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Hexadecanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004r-7910000000-db6a900287718c758518	Spectrum
Predicted GC-MS	Hexadecanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Hexadecanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0190000000-88e54e24615fc9448538	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9870000000-3679ce8f10212501edf5	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9500000000-5eda4a41605088fce3d2	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-316d73b64e71af600885	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1090000000-a5b8781e35a4c0e0ef85	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9110000000-602590712b86442e2155	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9380000000-e88a7fd7a1fc2a87e46b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0apj-9100000000-85d41c16b53beb7a5dbb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-44804a5b270a0a81233f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-e9cfd21030307afc8fbd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-07283cf79ee3fb662608	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052o-9530000000-cb97755476c747cf51ec	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

17600

Phenol-Explorer ID

Not Available

DrugBank ID

DB03381

HMDB ID

HMDB01551

CRC / DFC (Dictionary of Food Compounds) ID

CQD18-B:CQD18-B

EAFUS ID

Not Available

Dr. Duke ID

HEXADECANAL

BIGG ID

35223

KNApSAcK ID

C00007542

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

629-80-1

GoodScent ID

rw1419391

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Name	Gene Name	UniProt ID
Fatty acyl-CoA reductase 2	FAR2	Q96K12
Rhodopsin	RHO	P08100
Fatty acyl-CoA reductase 1	FAR1	Q8WVX9
Sphingosine-1-phosphate lyase 1	SGPL1	O95470
Acyl-CoA-binding protein	DBI	P07108

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
cardboard	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Hexadecanal (FDB003048)

Structure for FDB003048 (Hexadecanal)