Showing Compound Isopropyl hexadecanoate (FDB014159)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:07 UTC

Update date

2018-05-29 01:10:00 UTC

Primary ID

FDB014159

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isopropyl hexadecanoate

Description

Isopropyl hexadecanoate, also known as 1-methylethyl hexadecanoate or palmitate isopropyl ester, 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 hexadecanoate.

CAS Number

142-91-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Methylethyl ester1-methylethyl hexandecanoate	HMDB
1-Methylethyl hexadecanoate	ChEBI
1-Methylethyl hexadecanoic acid	Generator
2-Propyl hexadecanoate	HMDB
2-propyl hexadecanoate	biospider
Crodamol ipp	HMDB
Deltyl	HMDB
Deltyl prime	HMDB
Emcol-ip	HMDB
Emerest 2316	HMDB

Showing 1 to 10 of 52 entries

Predicted Properties

Property	Value	Source
Water Solubility	4.5e-05 g/L	ALOGPS
logP	8.06	ALOGPS
logP	7.18	ChemAxon
logS	-6.8	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	16	ChemAxon
Refractivity	91.02 m³·mol⁻¹	ChemAxon
Polarizability	40.35 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

C19H38O2

IUPAC name

propan-2-yl hexadecanoate

InChI Identifier

InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3

InChI Key

XUGNVMKQXJXZCD-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)OC(C)C

Average Molecular Weight

298.5038

Monoisotopic Molecular Weight

298.28718046

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

fatty acid ester (CHEBI:84262 )
Wax monoesters (LMFA07010675 )

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

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 76.45%; H 12.83%; O 10.72%	DFC
Melting Point	Mp 13-14°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Isopropyl hexadecanoate, non-derivatized, GC-MS Spectrum	splash10-0pb9-9210000000-41597dc201ecf902b37f	Spectrum
GC-MS	Isopropyl hexadecanoate, non-derivatized, GC-MS Spectrum	splash10-0pb9-9210000000-41597dc201ecf902b37f	Spectrum
Predicted GC-MS	Isopropyl hexadecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9540000000-45b1399b205bdfd539b2	Spectrum
Predicted GC-MS	Isopropyl hexadecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isopropyl hexadecanoate, 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	splash10-0002-1190000000-91ff958b81f49572a644	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9470000000-5df145ffa98bd6a3fadc	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9410000000-9f3afaf7cf25a6e2d17d	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-3090000000-fb6f2d9a3f00f2bedfac	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9070000000-bd226d136723eb9ac1c9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9010000000-04024c5e6a15ed4cfe16	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052b-2090000000-10acbaa611f66e16bee8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4v-9240000000-20d03bcbe0336b17535c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-6760a0a19b776defc8fc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000j-0090000000-ae6eba1e58eaa300d183	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2090000000-68a418f5d2c9af3f9836	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9130000000-caa6a41c033c7b8e408e	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8567

ChEMBL ID

CHEMBL139055

KEGG Compound ID

Not Available

Pubchem Compound ID

8907

Pubchem Substance ID

Not Available

ChEBI ID

31731

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35474

CRC / DFC (Dictionary of Food Compounds) ID

GXZ18-W:JOH79-Z

EAFUS ID

1930

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

142-91-6

GoodScent ID

rw1019311

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
bland	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fat	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
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.