Showing Compound Butyl dodecanoate (FDB008774)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:15 UTC

Update date

2019-11-26 03:03:10 UTC

Primary ID

FDB008774

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Butyl dodecanoate

Description

Butyl dodecanoate 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 Butyl dodecanoate.

CAS Number

106-18-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Butyl dodecanoic acid	Generator
Butyl dodecylate	HMDB
Butyl laurate	HMDB
BYTYL laurate	HMDB
Dodecanoic acid, butyl ester	HMDB
FEMA 2206	HMDB
Lauric acid butyl ester	HMDB
Lauric acid N-butyl ester	HMDB
Lauric acid, butyl ester	HMDB
Lauric acid, butyl ester (8ci)	HMDB
N-Butyl laurate	HMDB
N-Butyl N-dodecanoate	HMDB
Butyl dodecanoate	db_source
Lauric acid n-butyl ester	biospider
Lauric acid, butyl ester (8CI)	biospider
N-butyl laurate	biospider
N-butyl n-dodecanoate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.00021 g/L	ALOGPS
logP	6.61	ALOGPS
logP	5.95	ChemAxon
logS	-6.1	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	77.32 m³·mol⁻¹	ChemAxon
Polarizability	34.13 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

C16H32O2

IUPAC name

butyl dodecanoate

InChI Identifier

InChI=1S/C16H32O2/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2/h3-15H2,1-2H3

InChI Key

NDKYEUQMPZIGFN-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCC(=O)OCCCC

Average Molecular Weight

256.4241

Monoisotopic Molecular Weight

256.240230268

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

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 74.94%; H 12.58%; O 12.48%	DFC
Melting Point	Mp -7°	DFC
Boiling Point	Bp4.5 153.5°	DFC
Experimental Water Solubility	Not Available
Experimental logP	6.51	KROP,HB ET AL. (1997)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d204 0.86	DFC
Refractive Index	n20D 1.4362	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Butyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-0pi3-9300000000-c69c8d7d991a18669770	Spectrum
GC-MS	Butyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9100000000-f8ef34610b7e42347035	Spectrum
GC-MS	Butyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9110000000-fddb478401344cb3bb38	Spectrum
GC-MS	Butyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9210000000-0efb09ae5eb5ef195326	Spectrum
GC-MS	Butyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9210000000-0efb09ae5eb5ef195326	Spectrum
GC-MS	Butyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-0pi3-9300000000-c69c8d7d991a18669770	Spectrum
GC-MS	Butyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9100000000-f8ef34610b7e42347035	Spectrum
GC-MS	Butyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9110000000-fddb478401344cb3bb38	Spectrum
GC-MS	Butyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9210000000-0efb09ae5eb5ef195326	Spectrum
GC-MS	Butyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9210000000-0efb09ae5eb5ef195326	Spectrum
Predicted GC-MS	Butyl dodecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9710000000-c7998f26f0fad048d3d2	Spectrum
Predicted GC-MS	Butyl dodecanoate, 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	splash10-0a4i-1490000000-2c81b3781fd739d6d050	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-7920000000-f97a8184a60d86900218	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9200000000-09176413b12e9edbac9a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a59-1890000000-ca8c46638ff4711f7593	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0532-2910000000-c2373748a1e4ef6982ce	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5c-9700000000-643898e5cf07899d06ff	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0490000000-c4e8232834ffe53a47bd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2890000000-19f6291a7bc2ca5099eb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052g-3900000000-24474df49bb47731cd78	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-4390000000-259718407bd601785d91	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9310000000-15a767cbfcdfce21d51b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-99b9675cf8fdf573d37a	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

54975

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61015

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32065

CRC / DFC (Dictionary of Food Compounds) ID

CPX59-D:DWL87-K

EAFUS ID

421

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00035550

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

106-18-3

GoodScent ID

rw1013551

SuperScent ID

61015

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