AFCDB: Pentadecanal (FDB003082)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:39 UTC

Update date

2019-11-26 02:58:27 UTC

Primary ID

FDB003082

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Pentadecanal

Description

Pentadecanal 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, pentadecanal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on Pentadecanal.

CAS Number

2765-11-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	9.7e-05 g/L	ALOGPS
logP	6.67	ALOGPS
logP	5.65	ChemAxon
logS	-6.4	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	13	ChemAxon
Refractivity	71.56 m³·mol⁻¹	ChemAxon
Polarizability	31.27 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

C15H30O

IUPAC name

pentadecanal

InChI Identifier

InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3

InChI Key

XGQJZNCFDLXSIJ-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCC=O

Average Molecular Weight

226.3981

Monoisotopic Molecular Weight

226.229665582

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:17302 )
2,3-saturated fatty aldehyde (CHEBI:17302 )
Fatty aldehydes (C01948 )
Fatty aldehydes (LMFA06000083 )
a small molecule (CPD-388 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 79.58%; H 13.36%; O 7.07%	DFC
Melting Point	Mp 24-25°	DFC
Boiling Point	Bp0.2 103-106°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
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
GC-MS	Pentadecanal, non-derivatized, GC-MS Spectrum	splash10-05uu-9000000000-b2ee652bfbf3222f20b9	Spectrum
GC-MS	Pentadecanal, non-derivatized, GC-MS Spectrum	splash10-05uu-9000000000-b2ee652bfbf3222f20b9	Spectrum
Predicted GC-MS	Pentadecanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004r-8900000000-aecb8493ae6004bd9709	Spectrum
Predicted GC-MS	Pentadecanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Pentadecanal, 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	splash10-004i-1190000000-4e64407418c6e05a8d0d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9850000000-4c68b60c8849c0ddc0a7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-78f8d22ef040426f881a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-bc37d7fd5eb3be86c144	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2190000000-eeb92cbefe34d0e55d58	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9110000000-3aea97d3f14169a3bf74	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-1c21d2d9b2ba3e5cdf94	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0090000000-6a6a96add8b4ea250167	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-9410000000-d2477fe8756e06b04529	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-9140000000-1bea8f6351bc3c7d428c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0api-9000000000-64a75f1e1dbe40271948	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-91da69d1c0edc61ca1d8	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

16729

ChEMBL ID

Not Available

KEGG Compound ID

C01948

Pubchem Compound ID

17697

Pubchem Substance ID

Not Available

ChEBI ID

17302

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31078

CRC / DFC (Dictionary of Food Compounds) ID

CQN97-W:CQN97-W

EAFUS ID

Not Available

Dr. Duke ID

PENTADECANAL

BIGG ID

Not Available

KNApSAcK ID

C00030959

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

2765-11-9

GoodScent ID

rw1419491

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

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
fresh	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.
waxy	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).

Pentadecanal (FDB003082)

Structure for FDB003082 (Pentadecanal)