ChemFOnt: Showing chemical card for Heptyl 4-hydroxybenzoate (CFc000015533)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:04:44 UTC

Chemfont ID

CFc000015533

Molecule Identification

Common Name

Heptyl 4-hydroxybenzoate

Definition

Heptyl 4-hydroxybenzoate, also known as heptylparaben or nipaheptyl, 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. Heptyl 4-hydroxybenzoate is used as a food additive ("EAFUS: Everything Added to Food in the United States. "). Heptyl 4-hydroxybenzoate is a potentially toxic compound. No indication of carcinogenicity to humans (not listed by IARC). These are compounds containing an hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxylic acid. It is used as a food additive .

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 Weight

236.3068

Monoisotopic Molecular Weight

236.141244506

IUPAC Name

heptyl 4-hydroxybenzoate

Traditional Name

heptylparaben

CAS Registry Number

1085-12-7

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 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034462)
Cell membrane (HMDB: HMDB0034462)

Source

Exogenous

Exogenous (HMDB: HMDB0034462)

Food

Food (HMDB: HMDB0034462)

Process

Not Available

Role

Industrial application

Food and nutrition

Food and nutrition (HMDB: HMDB0034462)

Biological role

Nutrient (HMDB: HMDB0034462)

Physical Properties

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0034462

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012871

KNApSAcK ID

Not Available

Chemspider ID

13515

KEGG Compound ID

C14718

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14138

PDB ID

Not Available

ChEBI ID

17879

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Heptyl 4-hydroxybenzoate (CFc000015533)

MOL for CFc000015533 (Heptyl 4-hydroxybenzoate)

3D MOL for CFc000015533 (Heptyl 4-hydroxybenzoate)

3D SDF for CFc000015533 (Heptyl 4-hydroxybenzoate)

3D-SDF for CFc000015533 (Heptyl 4-hydroxybenzoate)

PDB for CFc000015533 (Heptyl 4-hydroxybenzoate)

3D PDB for CFc000015533 (Heptyl 4-hydroxybenzoate)

SMILES for CFc000015533 (Heptyl 4-hydroxybenzoate)

INCHI for CFc000015533 (Heptyl 4-hydroxybenzoate)

Structure for CFc000015533 (Heptyl 4-hydroxybenzoate)

3D Structure for CFc000015533 (Heptyl 4-hydroxybenzoate)