ContaminantDB: BUTYL BUTYRYLLACTATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:56:05 UTC

Update Date

2016-11-09 01:09:26 UTC

Accession Number

CHEM004897

Identification

Common Name

BUTYL BUTYRYLLACTATE

Class

Small Molecule

Description

Butyl butyryllactate is present in fruits of two Korean strawberry cultivars (Bogyojosaeng and suhong). Butyl butyryllactate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Butyl butyryllactic acid	Generator
2-Butoxy-1-methyl-2-oxoethyl butanoate	HMDB
2-Butoxy-1-methyl-2-oxoethyl butanoate, 9ci	HMDB
2-Butoxy-1-methyl-2-oxoethyl butyrate	HMDB
Butanoic acid, 2-butoxy-1-methyl-2-oxoethyl ester	HMDB
Butyl butyrolactate	HMDB
Butyl butyryl lactate	HMDB
Butyl O-butyryllactate	HMDB
Butylbutyryl lactate	HMDB
Butyric acid, ester with butyl lactate	HMDB
FEMA 2190	HMDB
Lactic acid, butyl ester, butyrate	HMDB
N-Butyl N-butyryl lactate	HMDB

Chemical Formula

C₁₁H₂₀O₄

Average Molecular Mass

216.274 g/mol

Monoisotopic Mass

216.136 g/mol

CAS Registry Number

7492-70-8

IUPAC Name

1-butoxy-1-oxopropan-2-yl butanoate

Traditional Name

1-butoxy-1-oxopropan-2-yl butanoate

SMILES

CCCCOC(=O)C(C)OC(=O)CCC

InChI Identifier

InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3

InChI Key

NORZZKKLCYMBBF-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
Dicarboxylic acid or derivatives
Carboxylic acid ester
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	1.26 g/L	ALOGPS
logP	2.85	ALOGPS
logP	2.58	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	55.86 m³·mol⁻¹	ChemAxon
Polarizability	23.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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)	splash10-00dl-9100000000-ccd0755d36efe65fbd6d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-9000000000-2c1d76adf09dcd7c622a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-9100000000-ccd0755d36efe65fbd6d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-9000000000-2c1d76adf09dcd7c622a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-066r-8900000000-26e0027dcd73963b2886	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	splash10-01dj-9740000000-f9ba389b3c33e05b96f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9200000000-a4e416cd09bca1f5fbf9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9000000000-7912193c9392d31699c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-7940000000-0a0d35df507fb91c069b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0avv-9700000000-1a3ed1a4b73bbf8ea613	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ri-9000000000-5c5a949dc434d29a187b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-9560000000-9beddfd3e398b9645662	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9100000000-2e9a58a49ae7a26c117e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-631f2eb3fae22dfb276b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ar0-9510000000-8fe0d3679101ca0e468e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9200000000-d6c71a1cdedab21fbe58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9000000000-3cb2c54b2bf00ebf694a	Spectrum