ContaminantDB: Butyl 4-aminobenzoate

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:36:16 UTC

Update Date

2016-11-09 01:15:25 UTC

Accession Number

CHEM016534

Identification

Common Name

Butyl 4-aminobenzoate

Class

Small Molecule

Description

An amino acid ester resulting from the formal condensation of the carboxy group of 4-aminobenzoic acid with the hydroxy group of butan-1-ol. Its local anaesthetic properties have been used for surface anaesthesia of the skin and mucous membranes, and for relief of pain and itching associated with some anorectal disorders.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(Butoxycarbonyl)aniline	ChEBI
4-Aminobenzoic acid butyl ester	ChEBI
BAB	ChEBI
Butesin	ChEBI
Butoform	ChEBI
Butyl aminobenzoate	ChEBI
Butyl p-aminobenzoate	ChEBI
N-Butyl p-aminobenzoate	ChEBI
p-Aminobenzoic acid butyl ester	ChEBI
Planoform	ChEBI
Scuroform	ChEBI
Scuroforme	ChEBI
4-Aminobenzoic acid butyl	Kegg
4-Aminobenzoate butyl ester	Generator
Butyl aminobenzoic acid	Generator
Butyl p-aminobenzoic acid	Generator
N-Butyl p-aminobenzoic acid	Generator
p-Aminobenzoate butyl ester	Generator
4-Aminobenzoate butyl	Generator
Butyl 4-aminobenzoic acid	Generator
N-Butyl-p-aminobenzoate	MeSH
Butamben	MeSH
Butamben picrate	MeSH
Butanylcaine	MeSH
Butylcaine	MeSH
Zyljectin	MeSH

Chemical Formula

C₁₁H₁₅NO₂

Average Molecular Mass

193.246 g/mol

Monoisotopic Mass

193.110 g/mol

CAS Registry Number

94-25-7

IUPAC Name

butyl 4-aminobenzoate

Traditional Name

butamben

SMILES

CCCCOC(=O)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3

InChI Key

IUWVALYLNVXWKX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Aminobenzoic acid or derivatives
Benzoate ester
Benzoyl
Aniline or substituted anilines
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

substituted aniline (CHEBI:3231 )
primary amino compound (CHEBI:3231 )
benzoate ester (CHEBI:3231 )
amino acid ester (CHEBI:3231 )

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	0.34 g/L	ALOGPS
logP	2.88	ALOGPS
logP	2.47	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	2.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.32 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.66 m³·mol⁻¹	ChemAxon
Polarizability	21.58 Å³	ChemAxon
Number of Rings	1	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)	splash10-00dr-2900000000-906b8d78dc5d3ad39b7d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-4900000000-fc7e5884fce4c5ae77f7	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	splash10-002f-1900000000-95cbb29b1ad341c83826	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9800000000-9182e273559bf267aad9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-588a4aaf14f9f72d2229	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1900000000-303f9feb1a7834fa4f55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-3900000000-33ce262425f4457dddf6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-4df6e1103374884c1c25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-e5af69557901849466df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2900000000-68818c40da6748aa1ea3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-817deea507affb09c010	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000f-1900000000-bb4bed04e31b7efef38f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00du-4900000000-1ec1d628fe7d7930ed27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00r6-9400000000-5fdc384b5aece908c0d6	Spectrum