Showing Compound 1-Tetradecanol (FDB002891)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:34 UTC

Update date

2019-11-26 02:58:05 UTC

Primary ID

FDB002891

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Tetradecanol

Description

Tetradecanol, also known as myristic alcohol or kalcohl 40, 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. Thus, tetradecanol is considered to be a fatty alcohol lipid molecule. Tetradecanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

CAS Number

112-72-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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
Lanette k	HMDB
Lanette wax ks	HMDB
Myristryl alcohol	biospider

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	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H30O

IUPAC name

tetradecan-1-ol

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

Isomeric SMILES

CCCCCCCCCCCCCCO

Average Molecular Weight

214.3874

Monoisotopic Molecular Weight

214.229665582

Classification

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 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	C 78.43%; H 14.10%; O 7.46%	DFC
Melting Point	Mp 39-39.5°	DFC
Boiling Point	Bp10 160°	DFC
Experimental Water Solubility	0.000191 mg/mL at 25 oC	YALKOWSKY,SH & HE,Y (2003)
Experimental logP	6.03	BURKHARD,LP ET AL. (1985B)
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
GC-MS	1-Tetradecanol, 1 TMS, GC-MS Spectrum	splash10-00di-7590000000-977855648ce1bb3be347	Spectrum
GC-MS	1-Tetradecanol, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-32d5eef1c4d74b3ec3ba	Spectrum
GC-MS	1-Tetradecanol, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-acacbf10a3263c94194f	Spectrum
GC-MS	1-Tetradecanol, non-derivatized, GC-MS Spectrum	splash10-0a5c-9100000000-2616129ec4a43b6c0102	Spectrum
GC-MS	1-Tetradecanol, non-derivatized, GC-MS Spectrum	splash10-00di-7590000000-977855648ce1bb3be347	Spectrum
Predicted GC-MS	1-Tetradecanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0563-9600000000-eec06d9397af9c3a7e99	Spectrum
Predicted GC-MS	1-Tetradecanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9620000000-4b25e0c0e809382e8217	Spectrum
Predicted GC-MS	1-Tetradecanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1-Tetradecanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-006x-4900000000-9984d821b36fbb9446e6	2020-07-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0960000000-3c72c9bef17048b10a31	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-4910000000-9c450227835d31d57a2a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-e8c01d4094b22e4ad7a0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0390000000-24c96d483d78255edac3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1980000000-7c6d57144abbe039abdd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000w-8900000000-c66ca1bb8fdb18f90e99	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9340000000-c451e7bae87af519149a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9000000000-2e144a890203dcbb17fb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-cbaa89cc20f0bcb181ab	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-66f23677a88c1ed92476	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-d479398c0f5329e2e292	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fu-9640000000-3871dae38884d89b8f4d	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7917

ChEMBL ID

CHEMBL24022

KEGG Compound ID

Not Available

Pubchem Compound ID

8209

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB11638

CRC / DFC (Dictionary of Food Compounds) ID

CPB52-Q:CPB52-Q

EAFUS ID

2627

Dr. Duke ID

TETRADECAN-1-OL

BIGG ID

Not Available

KNApSAcK ID

C00032309

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

112-72-1

GoodScent ID

rw1050721

SuperScent ID

Not Available

Wikipedia ID

1-Tetradecanol

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

Name	Gene Name	UniProt ID
Fatty acyl-CoA reductase 2	FAR2	Q96K12
Acyl-CoA wax alcohol acyltransferase 2	AWAT2	Q6E213
Fatty acyl-CoA reductase 1	FAR1	Q8WVX9
Acyl-CoA wax alcohol acyltransferase 1	AWAT1	Q58HT5

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
coconut	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 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orris	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.