Showing Compound Dotriacontane (FDB012240)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:04 UTC

Update date

2020-09-17 15:31:09 UTC

Primary ID

FDB012240

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dotriacontane

Description

Dotriacontane, also known as bicetyl or CH3-[CH2]30-CH3, 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. Thus, dotriacontane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. Dotriacontane has been detected in coconuts, garden tomato (var.), papaya, and tea. This could make dotriacontane a potential biomarker for the consumption of these foods. Alkanes have two main commercial sources: petroleum (crude oil) and natural gas. Alkanes from nonane to hexadecane (an alkane with sixteen carbon atoms) are liquids of higher viscosity, which are less suitable for use in gasoline. From this group on, the n-alkanes are generally solid (waxws) at standard conditions. Alkanes from hexadecane upwards form the most important components of fuel oil and lubricating oil. Alkanes with a chain length of approximately 35 or more carbon atoms are found in bitumen (asphalt), and are used in road surfacing. Mixtures of the normal alkanes are used as boiling point standards for simulated distillation by gas chromatography, a separation process used to improve the economics of oil and gas production.

CAS Number

544-85-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	4.4e-06 g/L	ALOGPS
logP	11.07	ALOGPS
logP	14.69	ChemAxon
logS	-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	29	ChemAxon
Refractivity	149.03 m³·mol⁻¹	ChemAxon
Polarizability	67.71 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

C32H66

IUPAC name

dotriacontane

InChI Identifier

InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3

InChI Key

QHMGJGNTMQDRQA-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

Average Molecular Weight

450.8664

Monoisotopic Molecular Weight

450.516452112

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:36020 )
Hydrocarbons (LMFA11000570 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp1.5 245°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 85.25%; H 14.75%	DFC
Melting Point	Mp 74-75°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Dotriacontane, non-derivatized, GC-MS Spectrum	splash10-00dr-9300000000-8577d09fa353415a0cec	Spectrum
GC-MS	Dotriacontane, non-derivatized, GC-MS Spectrum	splash10-00dr-9300000000-8577d09fa353415a0cec	Spectrum
Predicted GC-MS	Dotriacontane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0076-9887200000-a67e6b6ae47f17f813aa	Spectrum
Predicted GC-MS	Dotriacontane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Dotriacontane, 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	splash10-0udi-0000900000-9c9f73d94bbf095db07e	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-5777900000-0414f587a458a902e8b4	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-7799200000-7674fae233a13b6ab7da	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000900000-42b2440a289ec16559a1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000900000-1deb8be43fb4cd9dd021	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001m-5779600000-bebaa449b7978d5cad33	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000900000-7515811ca15197029288	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000900000-7515811ca15197029288	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-2205900000-7a4dca374b5cdc4c46b0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2000900000-51a03e17b182e1993f70	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pi3-9001300000-9a5a559f4644ef478099	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-261df280fbe767ef3341	2021-09-24	View Spectrum