ContaminantDB: 2-ISOPROPYL-N,2,3-TRIMETHYLBUTYRAMIDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:11:27 UTC

Update Date

2016-11-09 01:09:42 UTC

Accession Number

CHEM006227

Identification

Common Name

2-ISOPROPYL-N,2,3-TRIMETHYLBUTYRAMIDE

Class

Small Molecule

Description

N,2,3-Trimethyl-2-(1-methylethyl)butanamide is a physiological stem cooling agent used in food; its effect is similar to that of menthol but without the strong minty flavour. N,2,3-Trimethyl-2-(1-methylethyl)butanamide is a flavouring agent for chewing gum and candie

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Isopropyl-N,2,3-trimethylbutanamide	HMDB
2-Isopropyl-N,2,3-trimethylbutyramide	HMDB
FEMA 3804	HMDB
Methyl diisopropyl propionamide	HMDB
N,2,3-Trimethyl-2-(1-methylethyl)-butanamide	HMDB
N,2,3-Trimethyl-2-(1-methylethyl)butanamide, 9ci	HMDB
N,2,3-Trimethyl-2-isopropylbutanamide	HMDB
Trimethyl isopropyl butanamide	HMDB

Chemical Formula

C₁₀H₂₁NO

Average Molecular Mass

171.280 g/mol

Monoisotopic Mass

171.162 g/mol

CAS Registry Number

51115-67-4

IUPAC Name

N,2,3-trimethyl-2-(propan-2-yl)butanamide

Traditional Name

trimethyl isopropyl butanamide

SMILES

CNC(=O)C(C)(C(C)C)C(C)C

InChI Identifier

InChI=1S/C10H21NO/c1-7(2)10(5,8(3)4)9(12)11-6/h7-8H,1-6H3,(H,11,12)

InChI Key

RWAXQWRDVUOOGG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	1.08 g/L	ALOGPS
logP	2.68	ALOGPS
logP	2.46	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	16.63	ChemAxon
pKa (Strongest Basic)	0.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.36 m³·mol⁻¹	ChemAxon
Polarizability	20.73 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9800000000-c5b4234c60978dfd9470	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-0900000000-406ac618b7b4f86227a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ec-1900000000-f7f0f0eeb36185e94058	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ot-9700000000-dcc03aa20052dd26d497	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-9f6d12a281c8575463fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-aaaed34c69799a7451fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fv-9500000000-aa17d39bb16c54d03f00	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-5900000000-8bab6223028e44baac2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-022c-9800000000-6ccd57277bdb6070d508	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01b9-9000000000-6f3c6b8832f85e602c21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-fb5835943e4df6e70f22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-7b6cb732e26938e78c83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-77edd9fb89f8bd318385	Spectrum