Showing Compound Ethyl undecanoate (FDB000701)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:40 UTC

Update date

2019-11-26 02:55:15 UTC

Primary ID

FDB000701

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl undecanoate

Description

Ethyl undecanoate 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 small amount of articles have been published on Ethyl undecanoate.

CAS Number

627-90-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Ethyl undecanoic acid	Generator
Ethyl hendecanoate	HMDB
Ethyl N-undecanoate	HMDB
Ethyl undecylate	HMDB
FEMA 3492	HMDB
N-Undecanoic acid ethyl ester	HMDB
Undecanoic acid ethyl ester	HMDB
Undecanoic acid, ethyl ester	HMDB
Ethyl n-undecanoate	biospider
Ethyl undecanoate	db_source
N-undecanoic acid ethyl ester	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
logP	5.45	ALOGPS
logP	4.54	ChemAxon
logS	-5	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	11	ChemAxon
Refractivity	63.6 m³·mol⁻¹	ChemAxon
Polarizability	27.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C13H26O2

IUPAC name

ethyl undecanoate

InChI Identifier

InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3

InChI Key

IAFQYUQIAOWKSB-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCC(=O)OCC

Average Molecular Weight

214.3443

Monoisotopic Molecular Weight

214.193280076

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

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Urine

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

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 72.85%; H 12.23%; O 14.93%	DFC
Melting Point	-15 oC
Boiling Point	Bp20 140°	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	Ethyl undecanoate, non-derivatized, GC-MS Spectrum	splash10-000l-9100000000-0c6e446855e040b6121c	Spectrum
GC-MS	Ethyl undecanoate, non-derivatized, GC-MS Spectrum	splash10-000l-9100000000-0c6e446855e040b6121c	Spectrum
Predicted GC-MS	Ethyl undecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004l-9800000000-ee6f34a9e95f69c0e863	Spectrum
Predicted GC-MS	Ethyl undecanoate, 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	splash10-014i-1790000000-78121ada36c9adba9426	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-5910000000-90fcba0d6a871f58365b	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-2bbf03e73ea1d73477bf	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-2790000000-5614c9edd1508d275b31	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02ta-5930000000-7aa07adac71aaf44496c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9400000000-fa81823d54346689b93d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9420000000-7d9d9f9a8f7dda7b2899	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-eae34b267bcf8bb58051	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-1c78a2cdd935ceac423a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0930000000-114158a108dbba3e549d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1910000000-8d0139d17cb7a84e3ab8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9400000000-507abaf8030e6b6fde29	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

11822

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12327

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29552

CRC / DFC (Dictionary of Food Compounds) ID

BFQ65-Q:BFQ67-S

EAFUS ID

1317

Dr. Duke ID

ETHYL-UNDECANOATE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

627-90-7

GoodScent ID

rw1004131

SuperScent ID

12327

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