Grundinformationen
- Standard-SMILES
O=C(OCc1ccccc1)c1ccc(O)cc1- InChIKey
MOZDKDIOPSPTBH-UHFFFAOYSA-N- Summenformel
- C14H12O3
- Durchschnittliche Molmasse
- 228,24 g/mol
- Monoisotopische Masse
- 228,07864424
Überblick
Benzyl parahydroxybenzoate is a benzoate ester and a benzyl ester.
Namen und Bezeichner
- Bevorzugter Name
- Benzyl 4-Hydroxybenzoate
- IUPAC
- benzyl 4-hydroxybenzoate
- Lokaler Name
- Benzyl-4-hydroxybenzoat
- Englischer Name
- Benzylparaben
- Summenformel
- C14H12O3
- Molmasse
- 228.24
Namen und Synonyme
Benzyl 4-hydroxybenzoate94-18-8BenzylparabenBenzyl parabenBenzyl p-hydroxybenzoateNipabenzylBenzyl TegoseptBenzyl parahydroxybenzoatep-Hydroxybenzoic acid benzyl esterBenzoic acid, 4-hydroxy-, phenylmethyl esterPhenylmethyl 4-hydroxybenzoateDTXSID9022526
Weitere Namen anzeigen
POB-BZBASEPTOLNSC 8080Solbrol ZPARABEN,BUTYLBenzyl parabe
8Y41DYV4VGNSC-8080DTXCID2025264-Hydroxybenzoic acid, benzyl esterRefChem:118993202-311-9ParoseptBenzyl Parasept
Datenbank-Bezeichner
- CAS
94-18-8- PubChem CID
- 7180
- DTXSID
DTXSID9022526- ChEMBL
CHEMBL447861- ChEBI
CHEBI:34571- UNII
- 8Y41DYV4VG
- EC Number
- 202-311-9
- Nikkaji
- J61.591I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,6
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 17
- Formalladung
- 0
- Komplexität
- 238
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Cosmetics
Cosmetic ingredients (Benzylparaben) -> CIR (Cosmetic Ingredient Review)
Antimicrobial
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section158.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9022526]
Physikochemische Eigenschaften
- Schmelzpunkt
- 109 · 109-112 °C(lit.)
- Siedepunkt
- 170 ℃ · 170℃
- Dichte
- 1.1799 · 1.1799
- Dampfdruck
- 0 Pa · 0Pa at 25℃
- Brechungsindex
- 1.5805 · 1.5805
- Flammpunkt
- 167 ℃ · 167℃
- storage temp.
- 2 · Inert atmosphere,2-8°C
- Löslichkeit
- 25 mg/mL, · ethanol: soluble25mg/mL, clear, colorless
- Aggregatzustand
- Powder
- pka
- 8.18 · 8.18±0.15(Predicted)
- Farbe
- White to Almost white
- Wasserlöslichkeit
- 92 mg/L · 92mg/L(25 ºC)
- BRN
- 2115995 · 2115995
- Major Application
- environmental
- Kosmetik-Inhaltsstoffe Funktionen
- PRESERVATIVEANTIMICROBIAL
- 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
- InChIKey
- MOZDKDIOPSPTBH-UHFFFAOYSA-N
- SMILES
- Oc1ccc(cc1)C(=O)OCc2ccccc2
- LogP
- 2.185 at · 2.185 at 25℃
- CAS Datenbank
- 94 · 94-18-8(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Benzyl 4-hydroxybenzoate(94-18-8)
- EPA chemische Informationen
- 4 · Benzoic acid, 4-hydroxy-, phenylmethyl ester (94-18-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 1.8% (6 of 339) of reports.
Warning
H315 (98.2%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 339 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzoic acid, 4-hydroxy-, phenylmethyl ester
Status: Cease Manufacture Update: 04-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17658
Benzoic acid, 4-hydroxy-, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Parabens: Environment tier II assessment
Hazard Classes and CategoriesSkin Irrit. 2 (98.2%)
Toxikologische Informationen
Toxicity Summary
The CIR Expert Panel also concluded that the available data are insufficient to support a conclusion of safety for Benzylparaben in cosmetics.
The available data are insufficient to support safety
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3077
- hs_code
- 29181990
- RTECS-Nr.
- DH2691000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT
- packing_group
- III
- Speicherklasse
- 13 - Non Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
FDA Pharmacological Classification
8Y41DYV4VG
BENZYLPARABEN
Established Pharmacologic Class [EPC] - Standardized Chemical Allergen
Physiologic Effects [PE] - Increased Histamine Release
Physiologic Effects [PE] - Cell-mediated Immunity
Chemical Structure [CS] - Allergens
Verwendung und Herstellung
UsesCIR ingredient: Benzylparaben
Use ClassificationCosmetics -> Antimicrobial
General Manufacturing InformationBenzoic acid, 4-hydroxy-, phenylmethyl ester: ACTIVE
Anwendungen
VerwendenAn antimicrobial
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
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