Cannabis Compound Database: Showing Compound Card for n-Pentadecanol (CDB005766)

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Record Information

Version

1.0

Created at

2020-04-27 16:53:37 UTC

Updated at

2021-01-04 18:49:14 UTC

CannabisDB ID

CDB005766

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

n-Pentadecanol

Description

Pentadecanol also known as 1-Pentadecanol or Pentadecyl alcohol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Pentadecanol is a very hydrophobic, neutral molecule that is practically insoluble in water. Pentadecanol is a C-15 fatty alcohol. It exists as a white, flaky solid. Like other long-chain primary alcohols, Pentadecanol is used as an ingredient in industrial chemicals, lubricating oils, and consumer products such as lotions and creams. As a cosmetic ingredient it is used as an emollient and an emulsion stabilizer. Additionally, Pentadecanol can be used as a feedstock for processes that use ethoxylation and sulfation reactions to produce surfactants. Small amounts of 1-pentadecanol have been found to naturally occur in the leaves of Solena amplexicaulis (creeping cucumber) (doi:10.1007/s12595-017-0208-0). It is also found in bitter melon seed oil, garlic and angelica seed oil. Pentadecanol is a constituent of cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ).

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-Pentadecanol	ChEBI
N-1-Pentadecanol	ChEBI
N-Pentadecanol	ChEBI
Pentadecyl alcohol	ChEBI
1-Pentadecanol (acd/name 4.0)	HMDB
N-Ppentadecanol	HMDB
Neodol 5	HMDB
Pentadecan-1-ol	HMDB
Pentadecanol-(1)	HMDB

Chemical Formula

C₁₅H₃₂O

Average Molecular Weight

228.41

Monoisotopic Molecular Weight

228.2453

IUPAC Name

pentadecan-1-ol

Traditional Name

1-pentadecanol

CAS Registry Number

629-76-5

SMILES

CCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3

InChI Key

REIUXOLGHVXAEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain primary fatty alcohol (CHEBI:77468 )
Fatty alcohols (LMFA05000194 )
a small molecule (CPD-11595 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Cucurbitaceae

Biological location:

Biofluid and excreta:

Cell and elements:

Extracellular

Subcellular:

Role

Industrial application:

Biological role:

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	45 - 46 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.6	ALOGPS
logP	5.7	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	72.75 m³·mol⁻¹	ChemAxon
Polarizability	32.25 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

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	n-Pentadecanol, 1 TMS, GC-MS Spectrum	splash10-000i-4390000000-c990154497fc4edd1c8c	Spectrum
GC-MS	n-Pentadecanol, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-71c3524a7341cdcd7eb6	Spectrum
GC-MS	n-Pentadecanol, non-derivatized, GC-MS Spectrum	splash10-0a59-9100000000-24988e5c47c70540f957	Spectrum
GC-MS	n-Pentadecanol, non-derivatized, GC-MS Spectrum	splash10-000i-4390000000-c990154497fc4edd1c8c	Spectrum
Predicted GC-MS	n-Pentadecanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0563-7900000000-f382fe4d6fcdf2765fa5	Spectrum
Predicted GC-MS	n-Pentadecanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dr-9640000000-1d704b4ecf35fdacef75	Spectrum
Predicted GC-MS	n-Pentadecanol, 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	splash10-03fr-0190000000-ee611c15179a824c82bb	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-6690000000-74523b8e4abb6fbf271b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9400000000-97007448b6a7747a324f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-852540d8fce73c180534	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1490000000-a3e7792864f9d4b0e995	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-8920000000-03c2eeaad6298ea7cbdd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-80709c480470aec77e65	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0090000000-d465ffbb4b35c4f2ad65	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-8950000000-eea3e889061a3d0dcb8f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-7290000000-c01e646a53d47b9b6313	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-ff0e347de875baffbcca	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-cb3a6f5d101555cdce78	2021-09-24	View Spectrum