ContaminantDB: BUTYL LAURATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:56:14 UTC

Update Date

2016-11-09 01:09:26 UTC

Accession Number

CHEM004913

Identification

Common Name

BUTYL LAURATE

Class

Small Molecule

Description

Butyl dodecanoate is found in alcoholic beverages. Butyl dodecanoate is present in apple, papaya, cape gooseberry, spineless monkey orange and malt whisky. Butyl dodecanoate is used in fruit flavourin

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

C₁₆H₃₂O₂

Average Molecular Mass

256.424 g/mol

Monoisotopic Mass

256.240 g/mol

CAS Registry Number

106-18-3

IUPAC Name

butyl dodecanoate

Traditional Name

dodecanoic acid, butyl ester

SMILES

CCCCCCCCCCCC(=O)OCCCC

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

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pi3-9300000000-c69c8d7d991a18669770	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9100000000-f8ef34610b7e42347035	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9110000000-fddb478401344cb3bb38	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9210000000-0efb09ae5eb5ef195326	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9210000000-0efb09ae5eb5ef195326	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pi3-9300000000-c69c8d7d991a18669770	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9100000000-f8ef34610b7e42347035	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9110000000-fddb478401344cb3bb38	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9210000000-0efb09ae5eb5ef195326	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9210000000-0efb09ae5eb5ef195326	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9710000000-c7998f26f0fad048d3d2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1490000000-2c81b3781fd739d6d050	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-7920000000-f97a8184a60d86900218	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9200000000-09176413b12e9edbac9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a59-1890000000-ca8c46638ff4711f7593	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0532-2910000000-c2373748a1e4ef6982ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5c-9700000000-643898e5cf07899d06ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0490000000-c4e8232834ffe53a47bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2890000000-19f6291a7bc2ca5099eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052g-3900000000-24474df49bb47731cd78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-4390000000-259718407bd601785d91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9310000000-15a767cbfcdfce21d51b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-99b9675cf8fdf573d37a	Spectrum