ContaminantDB: alcohols, C12-15

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:10:05 UTC

Update Date

2016-11-09 01:14:44 UTC

Accession Number

CHEM013219

Identification

Common Name

alcohols, C12-15

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hydroxytetradecane	ChEBI
1-Tetradecanol	ChEBI
1-Tetradecyl alcohol	ChEBI
Myristic alcohol	ChEBI
Myristyl alcohol	ChEBI
N-Tetradecanol	ChEBI
N-Tetradecanol-1	ChEBI
N-Tetradecyl alcohol	ChEBI
Tetradecyl alcohol	ChEBI
Adol 18	HMDB
Alfol 14	HMDB
Conol 1495	HMDB
Kalcohl 40	HMDB
Kalcohl 4098	HMDB
Kalcol 4098	HMDB
Lanette 14	HMDB
Lanette K	HMDB
Lanette wax KS	HMDB
Lorol C 14	HMDB
Loxanol V	HMDB
N-Tetradecan-1-ol	HMDB
Nacol 14-95	HMDB
Tetradecanol (7ci)	HMDB
Tetradecan-1-ol	HMDB
Myristyl alcohol, aluminum salt	HMDB
Tetradecanol	ChEBI

Chemical Formula

C₁₄H₃₀O

Average Molecular Mass

214.387 g/mol

Monoisotopic Mass

214.230 g/mol

CAS Registry Number

63393-82-8

IUPAC Name

tetradecan-1-ol

Traditional Name

myristyl alcohol

SMILES

CCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3

InChI Key

HLZKNKRTKFSKGZ-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:77417 )
fatty alcohol 14:0 (CHEBI:77417 )
Fatty alcohols (LMFA05000041 )
a long-chain alcohol (CPD-7875 )
a primary alcohol (CPD-7875 )
a fatty alcohol (CPD-7875 )

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	0.00044 g/L	ALOGPS
logP	6.21	ALOGPS
logP	5.25	ChemAxon
logS	-5.7	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	12	ChemAxon
Refractivity	68.14 m³·mol⁻¹	ChemAxon
Polarizability	30.11 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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)	splash10-00di-7590000000-977855648ce1bb3be347	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-32d5eef1c4d74b3ec3ba	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-acacbf10a3263c94194f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a5c-9100000000-2616129ec4a43b6c0102	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00di-7590000000-977855648ce1bb3be347	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0563-9600000000-eec06d9397af9c3a7e99	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9620000000-4b25e0c0e809382e8217	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-006x-4900000000-9984d821b36fbb9446e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0960000000-3c72c9bef17048b10a31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-4910000000-9c450227835d31d57a2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-e8c01d4094b22e4ad7a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0390000000-24c96d483d78255edac3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1980000000-7c6d57144abbe039abdd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000w-8900000000-c66ca1bb8fdb18f90e99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9340000000-c451e7bae87af519149a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9000000000-2e144a890203dcbb17fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-cbaa89cc20f0bcb181ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-66f23677a88c1ed92476	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-d479398c0f5329e2e292	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fu-9640000000-3871dae38884d89b8f4d	Spectrum