Isobutylparaben
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Basic information
- CAS
4247-02-3- Standard SMILES
CC(C)COC(=O)c1ccc(O)cc1- InChIKey
XPJVKCRENWUEJH-UHFFFAOYSA-N- Molecular formula
- C11H14O3
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.09429431
Overview
Isobutylparaben is a 4-hydroxybenzoate ester.
Names & identifiers
- Preferred name
- Isobutylparaben
- IUPAC
- 2-methylpropyl 4-hydroxybenzoate
- English name
- Isobutylparaben
- Molecular formula
- C11H14O3
- Molecular weight
- 194.23
Names & synonyms
Isobutyl 4-hydroxybenzoateIsobutylparaben4247-02-3isobutyl parabenIsobutyl p-hydroxybenzoateIsobutyl-4-hydroxybenzoateIsobutyl parahydroxybenzoateDTXSID4020749Benzoic acid, 4-hydroxy-, 2-methylpropyl esterisobutyl-p-hydroxybenzoateBENZOIC ACID, p-HYDROXY-, ISOBUTYL ESTER0QQJ25X58G
Show more names
4-HydroxybenzButylparaben Impurity EButylparaben Impurity 1sobutyl 4-hydroxybenzoateIsobutyl 4-hydroxubenzoateIsobutylparaben (Standard)lsolbutyl p-hydroxybenzoate
DTXCID20749i-BHBRefChem:923642224-208-82-Methylpropyl 4-hydroxybenzoate4-Hydroxybenzoic Acid Isobutyl EsterMFCD00020167p-Hydroxybenzoic acid isobutyl ester
Database identifiers
- CAS
4247-02-3- PubChem CID
- 20240
- DTXSID
DTXSID4020749- ChEMBL
CHEMBL3182006- ChEBI
CHEBI:178256- UNII
- 0QQJ25X58G
- EC Number
- 224-208-8
- Nikkaji
- J909A
Properties
Computed structural propertiesFilling in
- XLogP
- 3.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 181
Experimental & physicochemical properties
Cosmetics
Cosmetic ingredients (Isobutylparaben) -> CIR (Cosmetic Ingredient Review)
Preservative
PesticidesBiocide
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 76 °C · 76°C
- Boiling point
- 302.3 · 302.3±15.0 °C(Predicted)
- Density
- 1.105 · 1.105±0.06 g/cm3(Predicted)
- vapor pressure
- 0.001 Pa · 0.001Pa at 20℃
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 8.17 · 8.17±0.15(Predicted)
- form
- Solid
- color
- White
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 67.8% (434 of 640) of all reports.
Danger
H315 (25.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 640 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 4-hydroxy-, 2-methylpropyl ester
Hazard Traits - Endocrine Toxicity
Status: Cease Manufacture Update: 05-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/17752
Substance: Isobutyl 4-hydroxybenzoate
Isobutyl-4-hydroxybenzoate: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - Parabens: Human health tier II assessment
Hazard Classes and CategoriesSkin Irrit. 2 (25.3%)
Toxicology
Toxicity Summary
The CIR Expert Panel concluded that the following 20 parabens are safe in cosmetics in the present practices of use and concentration described in the safety assessment when the sum of the combined concentration of parabens in any given formulation does not exceed 0.8 %...Isobutylparaben
Safe for use in cosmetics, with qualifications
Chemistry & industry
Uses & manufacturing
UsesCIR ingredient: Isobutylparaben
Household ProductsInformation on 38 consumer products that contain Isobutylparaben in the following categories is provided:
Use ClassificationCosmetics -> Preservative
Applications
UsesIsobutyl 4-hydroxybenzoate is used as an anti-microbial agent. It is also used as antiseptics for cosmetic field.
UsesAn antimicrobial
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Isobutylparaben is a 4-hydroxybenzoate ester.
Suppliers
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Related reactions
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Compound notes
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