ContaminantDB: 1-Pentadecanol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 04:09:21 UTC

Update Date

2016-11-09 01:14:44 UTC

Accession Number

CHEM013189

Identification

Common Name

1-Pentadecanol

Class

Small Molecule

Description

A long-chain fatty alcohol that is pentadecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
OECD HPV Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical 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 Mass

228.414 g/mol

Monoisotopic Mass

228.245 g/mol

CAS Registry Number

629-76-5

IUPAC Name

pentadecan-1-ol

Traditional Name

1-pentadecanol

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00021 g/L	ALOGPS
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	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-000i-4390000000-c990154497fc4edd1c8c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-71c3524a7341cdcd7eb6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a59-9100000000-24988e5c47c70540f957	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-4390000000-c990154497fc4edd1c8c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0563-7900000000-f382fe4d6fcdf2765fa5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-9640000000-1d704b4ecf35fdacef75	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-0190000000-ee611c15179a824c82bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-6690000000-74523b8e4abb6fbf271b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9400000000-97007448b6a7747a324f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-852540d8fce73c180534	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1490000000-a3e7792864f9d4b0e995	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-8920000000-03c2eeaad6298ea7cbdd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-80709c480470aec77e65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0090000000-d465ffbb4b35c4f2ad65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-8950000000-eea3e889061a3d0dcb8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-7290000000-c01e646a53d47b9b6313	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-ff0e347de875baffbcca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-cb3a6f5d101555cdce78	Spectrum