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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:51 -0600
Update Date	2015-09-08 17:48:51 -0600
Secondary Accession Numbers	ECMDB24060
Identification
Name:	4-Trimethylammoniobutanoic acid
Description
Structure	MOLSDF3D-SDFPDBSMILESInChI View 3D Structure × Structure for #<Compound:0x8ea63fa4> Close
Synonyms:	4-Trimethylammoniobutanoate
Chemical Formula:	C7H16NO2
Weight:	Average: 146.2074 Monoisotopic: 146.118103761
InChI Key:	JHPNVNIEXXLNTR-UHFFFAOYSA-O
InChI:	InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1
CAS number:	Not Available
IUPAC Name:	(3-carboxypropyl)trimethylazanium
Traditional IUPAC Name:	4-trimethylaminobutyrate
SMILES:	C[N+](C)(C)CCCC(O)=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Fatty Acyls
Sub Class	Fatty acids and conjugates
Direct Parent	Straight chain fatty acids
Alternative Parents	Tetraalkylammonium salts Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines Organic cations
Substituents	Straight chain fatty acid Quaternary ammonium salt Tetraalkylammonium salt Monocarboxylic acid or derivatives Carboxylic acid Carboxylic acid derivative Organic oxide Amine Hydrocarbon derivative Organic salt Organic nitrogen compound Organooxygen compound Organonitrogen compound Carbonyl group Organopnictogen compound Organic oxygen compound Organic cation Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	quaternary ammonium ion (CHEBI:1941 )
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.33 g/L ALOGPS logP -3 ALOGPS logP -4 ChemAxon logS -2.7 ALOGPS pKa (Strongest Acidic) 4.46 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 37.3 Ų ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 51.44 m³·mol⁻¹ ChemAxon Polarizability 16.63 ų 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 Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-0a4i-9200000000-9e2d1dc212c339b92f26 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive splash10-0kmr-9210000000-6e4541ec3483e7b91d57 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-002b-1900000000-966adf9bec08be829132 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0ug1-7900000000-9bceb086039a8196b74e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0006-9100000000-d347d928e06a35a20820 View in MoNA
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 1941 HMDB ID Not Available Pubchem Compound ID 134 Kegg ID C01181 ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available