AFCDB: Pentadecane (FDB011800)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:50 UTC

Update date

2020-09-17 15:31:03 UTC

Primary ID

FDB011800

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Pentadecane

Description

Pentadecane, also known as CH3-[CH2]13-CH3, is a straight-chain alkane with 15 carbon atoms. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Pentadecane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. Pentadecane has an alkane and waxy taste. It has been detected in pepper (c. annuum), papaya, pepper (c. frutescens), green bell peppers, and lemons. This could make pentadecane a potential biomarker for the consumption of these foods.

CAS Number

629-62-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.6e-05 g/L	ALOGPS
logP	8.17	ALOGPS
logP	7.13	ChemAxon
logS	-6.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	70.82 m³·mol⁻¹	ChemAxon
Polarizability	31.21 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

C15H32

IUPAC name

pentadecane

InChI Identifier

InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3

InChI Key

YCOZIPAWZNQLMR-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCC

Average Molecular Weight

212.4146

Monoisotopic Molecular Weight

212.250401024

Classification

Description

Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain alkane (CHEBI:28897 )
Hydrocarbons (C08388 )
Hydrocarbons (LMFA11000006 )
an alkane (CPD-7946 )

Ontology

Disposition

Biological location:

Subcellular:

Biofluid and excreta:

Saliva

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	liquid
Physical Description	Not Available
Mass Composition	C 84.82%; H 15.18%	DFC
Melting Point	Mp 10°	DFC
Boiling Point	Bp10 136°	DFC
Experimental Water Solubility	7.6e-08 mg/mL at 25 oC	COATES,M et al. (1985)
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
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-a10927ade9b16f4b45f7	2014-10-20	View Spectrum
GC-MS	Pentadecane, non-derivatized, GC-MS Spectrum	splash10-00dr-9100000000-452a2a67d79fe39993f4	Spectrum
GC-MS	Pentadecane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-32f5cf10a7d32e3cb81f	Spectrum
GC-MS	Pentadecane, non-derivatized, GC-MS Spectrum	splash10-00dr-9310000000-1f5cf48a39fb43b9e383	Spectrum
GC-MS	Pentadecane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-d5a220c9089d2bec52c2	Spectrum
GC-MS	Pentadecane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-02e5634c0c5383d948e0	Spectrum
GC-MS	Pentadecane, non-derivatized, GC-MS Spectrum	splash10-0ab9-9000000000-f9490927a6ba7e26d9de	Spectrum
GC-MS	Pentadecane, non-derivatized, GC-MS Spectrum	splash10-03di-7390000000-f509a4515ba26bf8afce	Spectrum
GC-MS	Pentadecane, non-derivatized, GC-MS Spectrum	splash10-00dr-9100000000-452a2a67d79fe39993f4	Spectrum
Predicted GC-MS	Pentadecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-056u-9700000000-e3df9cb24977e297d781	Spectrum
Predicted GC-MS	Pentadecane, 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	splash10-03di-0090000000-adff04b56f884fdb9599	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-6590000000-4be3c5d5250705d0dae5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-7f373aa3427210cef22c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-19c1bce08715cbc15510	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-dad82816aaf0289d21a3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dj-6920000000-846615eefa013fbb3a17	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-8490000000-dce3c98653bd39c5e5f1	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9000000000-5a1018761eb140e8c4fb	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-91e1f893d952c6592755	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-3e54a297cd20416e2d03	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-3e54a297cd20416e2d03	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-3690000000-a413dc902fa03b396eb1	2021-10-12	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C08388

Pubchem Compound ID

12391

Pubchem Substance ID

Not Available

ChEBI ID

28897

Phenol-Explorer ID

Not Available

DrugBank ID

DB03715

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

GZG81-H:GZG81-H

EAFUS ID

Not Available

Dr. Duke ID

N-PENTADECANE|PENTADECANE

BIGG ID

Not Available

KNApSAcK ID

C00001265

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

629-62-9

GoodScent ID

rw1272391

SuperScent ID

Not Available

Wikipedia ID

Pentadecane

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
alkane	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
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).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Pentadecane (FDB011800)

Structure for FDB011800 (Pentadecane)