Showing Compound Isopropyl tetradecanoate (FDB020124)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:49 UTC

Update date

2015-07-21 06:42:37 UTC

Primary ID

FDB020124

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isopropyl tetradecanoate

Description

Isopropyl tetradecanoate, also known as estergel, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Isopropyl tetradecanoate.

CAS Number

110-27-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Estergel	Kegg
Isopropyl tetradecanoic acid	Generator
1-Methylethyl tetradecanoate	HMDB
Bisomel	HMDB
Crodamol 1PM	HMDB
Deltyl extra	HMDB
FEMA 3556	HMDB
iso-Propyl N-tetradecanoate	HMDB
Isomyst	HMDB
Isopropyl myristate	HMDB
Methylethyl tetradecanoate	HMDB
Myristic acid isopropyl ester	HMDB
Tetradecanoic acid methyethyl ester	HMDB
Isopropylmyristate	MeSH, HMDB
Estergel (TN)	biospider
Iso-propyl n-tetradecanoate	biospider
Isopropyl myristate [usan]	biospider
Isopropyl tetradecanoate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.00011 g/L	ALOGPS
logP	7.02	ALOGPS
logP	6.29	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	81.82 m³·mol⁻¹	ChemAxon
Polarizability	36.05 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

C17H34O2

IUPAC name

propan-2-yl tetradecanoate

InChI Identifier

InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3

InChI Key

AXISYYRBXTVTFY-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCC(=O)OC(C)C

Average Molecular Weight

270.4507

Monoisotopic Molecular Weight

270.255880332

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010677 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

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 - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 75.50%; H 12.67%; O 11.83%	DFC
Melting Point	3 oC
Boiling Point	Bp20 188-191°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
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	Isopropyl tetradecanoate, non-derivatized, GC-MS Spectrum	splash10-0pb9-9320000000-555fda071da050d8d712	Spectrum
GC-MS	Isopropyl tetradecanoate, non-derivatized, GC-MS Spectrum	splash10-01ox-9210000000-fe05458ea214ddbf37c9	Spectrum
GC-MS	Isopropyl tetradecanoate, non-derivatized, GC-MS Spectrum	splash10-0pb9-9320000000-555fda071da050d8d712	Spectrum
GC-MS	Isopropyl tetradecanoate, non-derivatized, GC-MS Spectrum	splash10-01ox-9210000000-fe05458ea214ddbf37c9	Spectrum
Predicted GC-MS	Isopropyl tetradecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01ox-9530000000-48933f501ad2487c55b8	Spectrum
Predicted GC-MS	Isopropyl tetradecanoate, 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	splash10-0229-1190000000-a9152d2f251d10906779	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9660000000-152b46b1917864fdb71a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9300000000-b839ef748f2a43494226	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-066r-3090000000-8aee1bb2d6bc2883b171	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9150000000-dfa2e0071d857459d755	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9010000000-b4aa7e240c1dba47a1c7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0aor-0090000000-342d264519bdd949903e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3090000000-bee2be8e2726a8b54c2f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9220000000-9dd1cbb427570fb047cb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-4190000000-86cc1129eca0382aa07d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-074l-9310000000-e20d49837663dfd23e39	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-0732535f7d632af3aeb1	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7751

ChEMBL ID

CHEMBL207602

KEGG Compound ID

Not Available

Pubchem Compound ID

8042

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40392

CRC / DFC (Dictionary of Food Compounds) ID

CPB50-O:MKS29-S

EAFUS ID

1929

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1019331

SuperScent ID

8042

Wikipedia ID

Not Available

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

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
cinnamon	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
faint	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.