ContaminantDB: Heptyl 4-hydroxybenzoate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (4)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:20:55 UTC

Update Date

2026-04-03 09:24:47 UTC

Accession Number

CHEM003843

Identification

Common Name

Heptyl 4-hydroxybenzoate

Class

Small Molecule

Description

Heptyl 4-hydroxybenzoate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]"). Heptyl 4-hydroxybenzoate 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.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ester
Ether
Food Additive
Food Toxin
Metabolite
Organic Compound
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Heptylparaben	Kegg
Heptyl 4-hydroxybenzoic acid	Generator
Benzoic acid, 4-hydroxy-, heptyl ester	HMDB
Benzoic acid, 4-hydroxy-, N-heptyl ester	HMDB
Benzoic acid, P-hydroxy-, heptyl ester	HMDB
Heptyl P-hydroxy benzoate	HMDB
Heptyl P-hydroxybenzoate	HMDB
Heptyl paraben	HMDB
N-Heptyl 4-hydroxybenzoate	HMDB
N-Heptyl P-hydroxybenzoate	HMDB
Nipaheptyl	HMDB
P-Hydroxybenzoic acid heptyl ester	HMDB
staypro WS 7	HMDB
Heptyl p-hydroxybenzoic acid	Generator

Chemical Formula

C₁₄H₂₀O₃

Average Molecular Mass

236.307 g/mol

Monoisotopic Mass

236.141 g/mol

CAS Registry Number

1085-12-7

IUPAC Name

heptyl 4-hydroxybenzoate

Traditional Name

heptylparaben

SMILES

CCCCCCCOC(=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3

InChI Key

ZTJORNVITHUQJA-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

benzoate ester (CHEBI:34788 )

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	49 - 51 °C
Boiling Point	Not Available
Solubility	0.02 mg/mL at 30 °C

Predicted Properties

Property	Value	Source
Water Solubility	0.035 g/L	ALOGPS
logP	4.96	ALOGPS
logP	4.33	ChemAxon
logS	-3.8	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	8	ChemAxon
Refractivity	67.74 m³·mol⁻¹	ChemAxon
Polarizability	27.81 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-6900000000-d6701309efb7422d3d18	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0006-6900000000-f1d3af9e0c68bafdb44f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0006-9300000000-04df92f5b7ea8aee4cc2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0006-9300000000-462e81e1a1b1d6e11915	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-000i-0090000000-a25d515550160be98efe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-000i-1390000000-02444847a35bf78a72ad	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0006-9500000000-eef56f5be2f6dffba5b6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-000i-6920000000-4d0caf07016ac7adc281	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-3390000000-9d5d7a09a34e5154f037	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006t-9410000000-630af20fa929cdb0263f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9200000000-a3b5b661554d8ef165c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2390000000-cb5171ec4305db7885a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-4920000000-ee414667448b4c454b78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ko-9400000000-7b1ffd799d20e79a4077	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2690000000-1b18cc5b280969e4eaa5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-5900000000-7e746c44ef2dfcda9e49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9600000000-149b8353bc9688d4bdbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0190000000-78db36f57f97d1bbfa73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9300000000-9cd7041d6f91d1409a33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-1bc7095d8bbc3de55a80	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0079-5900000000-3d83e4cf98254eb3e062	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

HMDB0034462

FooDB ID

FDB012871

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

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

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

Heptyl 4-hydroxybenzoate (CHEM003843)

Structure for CHEM003843: Heptyl 4-hydroxybenzoate