ContaminantDB: Benzoic acid, 4-hydroxy-, phenylmethyl ester

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:54:17 UTC

Update Date

2016-11-09 01:15:15 UTC

Accession Number

CHEM015574

Identification

Common Name

Benzoic acid, 4-hydroxy-, phenylmethyl ester

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Benzylparaben	Kegg
Nisapulvol	Kegg
Benzyl parahydroxybenzoate	Kegg
Benzyl parahydroxybenzoic acid	Generator
Benzyl 4-hydroxybenzoic acid	Generator
Benzyl paraben	MeSH

Chemical Formula

C₁₄H₁₂O₃

Average Molecular Mass

228.247 g/mol

Monoisotopic Mass

228.079 g/mol

CAS Registry Number

94-18-8

IUPAC Name

benzyl 4-hydroxybenzoate

Traditional Name

benzylparaben

SMILES

OC1=CC=C(C=C1)C(=O)OCC1=CC=CC=C1

InChI Identifier

InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2

InChI Key

MOZDKDIOPSPTBH-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
Benzyloxycarbonyl
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

benzoate ester (CHEBI:34571 )

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	0.14 g/L	ALOGPS
logP	3.66	ALOGPS
logP	3.4	ChemAxon
logS	-3.2	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	4	ChemAxon
Refractivity	64.68 m³·mol⁻¹	ChemAxon
Polarizability	24.13 Å³	ChemAxon
Number of Rings	2	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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9300000000-ce55871cbeb1ae0128d7	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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-052b-9600000000-0d8ef15260a308fa0fbd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-052b-9600000000-6ba0f9d07240e619ec87	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-052b-9700000000-3e3d0e71a9ddde74132c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-002r-0970000000-cd391b6e7bcb4e60b589	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-052b-9700000000-0da6f87fcfea37398a4e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-052b-9800000000-1e74a9658086564f9052	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-000i-1920000000-e876cb5869583b96dee1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-002r-0970000000-092256d864de5333c7eb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0zfs-6900000000-93f829ad7e33b844cc33	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0k92-9800000000-0b1d0cd1020bc374ef16	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0ufr-0950000000-ea5bd45203af17e711b6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-004i-0390000000-ad3de2dd08a0f74845ef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-0900000000-19830cc271e0ceb7a4a7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0udi-1900000000-48db7eadcf37ffb5cfc7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-000j-5900000000-79c961892d9b56f6bc2f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-052b-9800000000-472c239f18c11d2aee7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-5390000000-6fc4ab0441b8dab2b866	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9310000000-bb3a999ac40379025e44	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-7020bcad8cfba1a61b84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1290000000-cb1d8ef1a8573cfb2e2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002u-5950000000-f8a3c3e16e4dff1480b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ko-9400000000-be42650511ecebeba957	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-9640000000-f8228f531b046b9af5e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-8930000000-3eb0792ed8a4b4cb558a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-08c671c76886d28b54fc	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)

Not Available

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

HMDB0249063

FooDB ID

Not Available

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

Not Available

Chemspider ID

6912

ChEBI ID

Not Available

PubChem Compound ID

7180

Kegg Compound ID

C14393

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Benzoic acid, 4-hydroxy-, phenylmethyl ester (CHEM015574)

Structure for CHEM015574: Benzoic acid, 4-hydroxy-, phenylmethyl ester