ContaminantDB: Butylparaben

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (7)XML

Record Information

Version

1.0

Creation Date

2014-08-29 04:48:30 UTC

Update Date

2026-05-14 19:40:26 UTC

Accession Number

CHEM002940

Identification

Common Name

Butylparaben

Class

Small Molecule

Description

Butylparaben is a preservative and flavouring agent. Butylparaben has been shown to exhibit anti-microbial function Butylparaben belongs to the family of Hydroxybenzoic Acid Derivatives. These are compounds containing an hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxylic acid. (1).

Contaminant Sources

Cosmetic Chemicals
EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ester
Ether
Flavouring Agent
Food Toxin
Household Toxin
Industrial/Workplace Toxin
Metabolite
Organic Compound
Preservative
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(Butoxycarbonyl)phenol	HMDB
4-Hydroxybenzoic acid butyl ester	HMDB
4-Hydroxybenzoic acid, butyl ester	HMDB
Aseptoform butyl	HMDB
Benzoic acid, 4-hydroxy-, butyl ester	HMDB
Benzoic acid, P-hydroxy-, butyl ester	HMDB
Butoben	HMDB
Butyl //p//-hydroxybenzoate	HMDB
Butyl 4-hydroxybenzoate	HMDB
Butyl butex	HMDB
Butyl chemosept	HMDB
Butyl P-hydroxybenzoate	HMDB
Butyl par asept	HMDB
Butyl paraben	HMDB
Butyl parahydroxybenzoate	HMDB
Butyl parahydroxybenzoate (JP15)	HMDB
Butyl parasept	HMDB
Butyl tegosept	HMDB
Butyl-P-hydroxybenzoate	HMDB, MeSH
Butyl-parasept	HMDB
Butylparaben (NF)	HMDB
FEMA 2203	HMDB
Lexgard b	HMDB
N-Butyl 4-hydroxybenzoate	HMDB
N-Butyl hydroxybenzoate	HMDB
N-Butyl P-hydroxybenzoate	HMDB
N-Butyl paraben	HMDB
N-Butyl parahydroxybenzoate	HMDB
N-Butyl-4-hydroxybenzoate	HMDB
N-Butyl-P-hydroxybenzoate	HMDB
N-Butyl-paraben	HMDB
Nipabutyl	HMDB
P-Hydroxy butyl benzoate	HMDB
P-Hydroxybenzoic acid butyl ester	HMDB
P-Hydroxybenzoic acid N-butyl ester	HMDB
P-Hydroxybenzoic acid, butyl ester	HMDB
P-Hydroxybenzoic butyl ester	HMDB
Parasept	HMDB
Preserval b	HMDB
Solbrol b	HMDB
SPF	HMDB
Tegosept b	HMDB
Tegosept butyl	HMDB
Butylparaben	KEGG
Butyl parahydroxybenzoic acid	Generator

Chemical Formula

C₁₁H₁₄O₃

Average Molecular Mass

194.227 g/mol

Monoisotopic Mass

194.094 g/mol

CAS Registry Number

94-26-8

IUPAC Name

butyl 4-hydroxybenzoate

Traditional Name

butylparaben

SMILES

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

InChI Identifier

InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3

InChI Key

QFOHBWFCKVYLES-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid alkyl esters

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	68 - 69°C
Boiling Point	Not Available
Solubility	0.207 mg/mL at 20°C

Predicted Properties

Property	Value	Source
Water Solubility	0.47 g/L	ALOGPS
logP	3.81	ALOGPS
logP	3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	53.94 m³·mol⁻¹	ChemAxon
Polarizability	21.45 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-bb56a149a6da74d93ee8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0079-3900000000-3c58d2a06f7053d6232c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dr-2900000000-bb56a149a6da74d93ee8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0079-3900000000-3c58d2a06f7053d6232c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5900000000-a07eb5ffe2dd5224cc42	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0006-4900000000-b50d93adc6a9e391c467	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0006-0900000000-e5adfc9cf6eccf247f8a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0006-0900000000-2b574dc259808331afc7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-000i-1900000000-831ef1d350d13780a329	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-000i-1900000000-ce6d6917117d7a334d95	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0006-0900000000-56813e9a5bacca3c57f9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0006-0900000000-e5adfc9cf6eccf247f8a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0006-0900000000-2b574dc259808331afc7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-000i-1900000000-831ef1d350d13780a329	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-000i-1900000000-ce6d6917117d7a334d95	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0072-9800000000-fe4706758a9d399987b9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-9500000000-8c7830a4583c649d2753	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-4981588a915a613086d0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-a1bc78b908d3b7a1fb17	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0072-9800000000-fe4706758a9d399987b9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-9500000000-8c7830a4583c649d2753	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-4981588a915a613086d0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-a1bc78b908d3b7a1fb17	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00dr-0900000000-ec37bfdb07ea8c0fc84a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0900000000-163529e9ff8dd2665de2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-2900000000-5c2e16e5df0c1640445a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9600000000-d8a6a3f37504b01c3773	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9200000000-df6492b55ad6172bd44f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1900000000-aec24ddd4de8f43b0a06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-3900000000-ef4eb95372bf56bcd294	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9400000000-34d1624c244b2672ad38	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00dr-3900000000-0366956a08d3509a13f7	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0032575

FooDB ID

FDB010512

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Butylparaben

Chemspider ID

6916

ChEBI ID

Not Available

PubChem Compound ID

7184

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Qian L, Guan Y, Xiao H: Preparation and characterization of inclusion complexes of a cationic beta-cyclodextrin polymer with butylparaben or triclosan. Int J Pharm. 2008 Jun 5;357(1-2):244-51. doi: 10.1016/j.ijpharm.2008.01.018. Epub 2008 Jan 19.

2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Butylparaben (CHEM002940)

Structure for CHEM002940: Butylparaben