Showing Compound Dodecyl butyrate (FDB009341)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:32 UTC

Update date

2018-05-28 23:22:51 UTC

Primary ID

FDB009341

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dodecyl butyrate

Description

Dodecyl butyrate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Dodecyl butyrate.

CAS Number

3724-61-6

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
Dodecyl butyric acid	Generator
1-Dodecanol, butanoate	HMDB
Butanoic acid, dodecyl ester	HMDB
Butyric acid, dodecyl ester	HMDB

Predicted Properties

Property	Value	Source
Water Solubility	0.00019 g/L	ALOGPS
logP	6.74	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	34.21 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

dodecyl butanoate

InChI Identifier

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

InChI Key

JEPXJYKYHMEESP-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCOC(=O)CCC

Average Molecular Weight

256.4241

Monoisotopic Molecular Weight

256.240230268

Classification

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
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 (LMFA07010424 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

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	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
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	Dodecyl butyrate, non-derivatized, GC-MS Spectrum	splash10-059f-9000000000-c02c4e78a0b037a0f45b	Spectrum
GC-MS	Dodecyl butyrate, non-derivatized, GC-MS Spectrum	splash10-059f-9000000000-c02c4e78a0b037a0f45b	Spectrum
Predicted GC-MS	Dodecyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dl-9600000000-03bb5d2ef606f9e96e61	Spectrum
Predicted GC-MS	Dodecyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Dodecyl butyrate, 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-4490000000-63d33bb38cc5cc916883	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-9810000000-7e50c7fb697b30e7b38a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9300000000-6db059d81db565ce803a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0aor-7290000000-9faa2cbf547b03e2f39c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9210000000-c2e835ca155b36ad0a75	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014u-9200000000-d1568a7b483a9690e783	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9020000000-2b4b109a7d15f01a24a7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9010000000-85008d16bec0fa7b5a23	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-9400000000-3fd2f5943dd1b52bda08	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-9140000000-97fc2a816bb3796befa2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fu-9100000000-bddd2fd66df45317a5ec	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-85c2b2cefd147147c286	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

214823

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

245572

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32249

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

1079

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

rw1043261

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

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

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Dodecyl butyrate (FDB009341)

Structure for FDB009341 (Dodecyl butyrate)