Showing Compound Butyl octadecanoate (FDB020011)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:44 UTC

Update date

2019-11-26 03:18:18 UTC

Primary ID

FDB020011

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Butyl octadecanoate

Description

Butyl octadecanoate, also known as butyl stearate or butyl octadecylic acid, 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 Butyl octadecanoate.

CAS Number

123-95-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Butyl octadecylate	ChEBI
Butyl stearate	ChEBI
N-Butyl stearate	ChEBI
Butyl octadecylic acid	Generator
Butyl stearic acid	Generator
N-Butyl stearic acid	Generator
Butyl octadecanoic acid	Generator
FEMA 2214	HMDB
N-Butyl octadecanoate	HMDB
Octadecanoic acid, butyl ester	HMDB
Stearic acid, butyl ester	HMDB
Butyl octadecanoate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	2.1e-05 g/L	ALOGPS
logP	9.25	ALOGPS
logP	8.62	ChemAxon
logS	-7.2	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	20	ChemAxon
Refractivity	104.93 m³·mol⁻¹	ChemAxon
Polarizability	46.95 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

C22H44O2

IUPAC name

butyl octadecanoate

InChI Identifier

InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3

InChI Key

ULBTUVJTXULMLP-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCCC

Average Molecular Weight

340.5836

Monoisotopic Molecular Weight

340.334130652

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:85983 )

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:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 77.58%; H 13.02%; O 9.40%	DFC
Melting Point	Mp 27.5°	DFC
Boiling Point	Bp25 220-225°	DFC
Experimental Water Solubility	1.7 mg/mL at 25 oC	RIDDICK,JA et al. (1986)
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	Butyl octadecanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9430000000-c10587cd208c325f1f43	Spectrum
GC-MS	Butyl octadecanoate, non-derivatized, GC-MS Spectrum	splash10-0006-0039000000-94b9262a4efd51edb879	Spectrum
GC-MS	Butyl octadecanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9210000000-c10ada2b8c68ab9b2ec5	Spectrum
GC-MS	Butyl octadecanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9430000000-c10587cd208c325f1f43	Spectrum
GC-MS	Butyl octadecanoate, non-derivatized, GC-MS Spectrum	splash10-0006-0039000000-94b9262a4efd51edb879	Spectrum
GC-MS	Butyl octadecanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9210000000-c10ada2b8c68ab9b2ec5	Spectrum
Predicted GC-MS	Butyl octadecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-2590000000-c5226b28ce715340ae82	Spectrum
Predicted GC-MS	Butyl octadecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Butyl octadecanoate, 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	splash10-0006-1049000000-0c0eff7d5b3d6abe257a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05rc-8492000000-2e077769793aaa6b03e4	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9630000000-8061777d5b3efac6b855	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kr-1089000000-ebc6e76ebb51487c7b71	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00m0-2091000000-aa777877ae760da8d7e4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ap3-9060000000-4d3f9ef2ee786a01ebe5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-4059000000-0a2f6d27b63628d0ac1b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9132000000-b8b2a13412fa1c4b8ceb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-c2358c0bffcc04a4b78d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0049000000-d5765483c89188aceaf8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-2079000000-06b186fbe139fb53cc6a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0089-8290000000-348ad324e0d05b58b04f	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

29018

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

31278

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40290

CRC / DFC (Dictionary of Food Compounds) ID

CPL65-U:MJK67-H

EAFUS ID

432

Dr. Duke ID

STEARIC-ACID-BUTYL-ESTER

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

rw1013821

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