ContaminantDB: 2-METHYLBUTYL 2-METHYLBUTYRATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:14:55 UTC

Update Date

2016-11-09 01:09:45 UTC

Accession Number

CHEM006534

Identification

Common Name

2-METHYLBUTYL 2-METHYLBUTYRATE

Class

Small Molecule

Description

2-Methylbutyl 2-methylbutanoate is found in fats and oils. 2-Methylbutyl 2-methylbutanoate is a flavouring ingredient. 2-Methylbutyl 2-methylbutanoate is present in essential oil of hops (Humulus lupulus) and odorous component of grapes Vaccinium vitis-idaea.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methylbutyl 2-methylbutanoic acid	Generator
2-Methyl buthyl 2-methyl butanoate	HMDB
2-Methylbutanoic acid 2-methyl butyl ester	HMDB
2-Methylbutanoic acid, 2-methylbutyl ester	HMDB
2-Methylbutyl 2-methylbutyrate	HMDB
Butanoic acid, 2-methyl-, 2-methylbutyl ester	HMDB
Butyric acid, 2-methyl-, 2-methylbutyl ester	HMDB
DL-2-Methylbutyric acid 2-methylbutyl ester	HMDB
FEMA 3359	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Mass

172.265 g/mol

Monoisotopic Mass

172.146 g/mol

CAS Registry Number

2445-78-5

IUPAC Name

2-methylbutyl 2-methylbutanoate

Traditional Name

2-methylbutyl 2-methylbutanoate

SMILES

CCC(C)COC(=O)C(C)CC

InChI Identifier

InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3

InChI Key

PVYFCGRBIREQLL-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	0.48 g/L	ALOGPS
logP	3.56	ALOGPS
logP	3.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-7.1	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	6	ChemAxon
Refractivity	49.56 m³·mol⁻¹	ChemAxon
Polarizability	20.95 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0abl-9000000000-82e9fdbb043817d4c2eb	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0abl-9000000000-82e9fdbb043817d4c2eb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a70-9100000000-c4a5f8a57659dd81fa7b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-00di-9600000000-a37c6344b727105c7427	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9100000000-38516894924c50ddab90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9000000000-3ee60a0a4cfe02c6957e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1900000000-7ab21a2802e909ea30d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uk9-5900000000-8dda8c0e7e1ae199a980	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-9200000000-57906c65b388b58d42fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fk9-0900000000-2a60bd524a6027873ada	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-6900000000-8808ef8e62927fdddd98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-b75dc4b32fdac599e76f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fki-9200000000-1ec0742864e9a5b56210	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-9000000000-07f167d6cddc7d10a6ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-f87446f4bbdecdb64fc2	Spectrum