Benzyl 4-Hydroxybenzoate (HCID 7180)

概要

Benzyl parahydroxybenzoate is a benzoate ester and a benzyl ester.

名称と識別子

優先名称: Benzyl 4-Hydroxybenzoate
IUPAC: benzyl 4-hydroxybenzoate
現地名: 4-ヒドロキシ安息香酸ベンジル
英語名: Benzylparaben
分子式: C14H12O3
分子量: 228.24

名称と別名

Benzyl 4-hydroxybenzoate94-18-8BenzylparabenBenzyl parabenBenzyl p-hydroxybenzoateNipabenzylBenzyl TegoseptBenzyl parahydroxybenzoatep-Hydroxybenzoic acid benzyl esterBenzoic acid, 4-hydroxy-, phenylmethyl esterPhenylmethyl 4-hydroxybenzoateDTXSID9022526

名称をさらに表示

4-ヒドロキシ安息香酸ベンジルベンジルパラベン4-ヒドロキシベンゼンカルボン酸ベンジルp-ヒドロキシ安息香酸ベンジルベンジルp-ヒドロキシベンゾアートp‐オキシ安息香酸ベンジルP-ヒドロキシ安息香酸ベンジルベンジルパラベン4-ヒドロキシ安息香酸ベンジル [生化学用]ベンジル-p-ヒドロキシベンゾエートP‐ヒドロキシ安息香酸ベンジルベンジルパラベン, 100 µg/mL in MeOHベンジルヒドロキシベンゾアートベンジル 4-ヒドロキシベンゾアートPOB-BZBASEPTOLNSC 8080Solbrol ZPARABEN,BUTYLBenzyl parabe

8Y41DYV4VGNSC-8080DTXCID2025264-Hydroxybenzoic acid, benzyl esterRefChem:118993202-311-9ParoseptBenzyl Parasept

データベース識別子

CAS: 94-18-8
PubChem CID: 7180
DTXSID: DTXSID9022526
ChEMBL: CHEMBL447861
ChEBI: CHEBI:34571
UNII: 8Y41DYV4VG
EC Number: 202-311-9
Nikkaji: J61.591I

物性

構造計算による物性

XLogP: 3.6
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 17
形式電荷: 0
複雑度: 238

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

Cosmetics · 2 件

Cosmetic ingredients (Benzylparaben) -> CIR (Cosmetic Ingredient Review)

Antimicrobial

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section158.5 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9022526]

物理化学的性質

融点: 109 · 109-112 °C(lit.)
沸点: 170 ℃ · 170℃
比重(密度): 1.1799 · 1.1799
蒸気圧: 0 Pa · 0Pa at 25℃
屈折率: 1.5805 · 1.5805
闪点: 167 ℃ · 167℃
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: 25 mg/mL · エタノール：可溶25mg/mL 無色透明
外見: 粉
酸解離定数(Pka): 8.18 · 8.18±0.15(Predicted)
色: White to Almost white
水溶解度: 92 mg/L · 92mg/L(25℃)
BRN: 2115995 · 2115995
主な用途: 環境
化粧品成分の機能: 防腐剤抗菌剤
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 データベース: 94 · 94-18-8(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzyl 4-hydroxybenzoate(94-18-8)
EPAの化学物質情報: 4 · Benzoic acid, 4-hydroxy-, phenylmethyl ester (94-18-8)

化学的性質

化学的特性white to light yellow fine powder

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 3 件

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%)

毒性情報

Toxicity Summary · 2 件

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

安全データ

wgk: 3
tsca: TSCA listed
rtecs: DH2691000
ridadr: 3077
hs_code: 29181990
risk_code: 36/37/38
化審法: (9)-1325
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 13 - Non Combustible Solids

化学と産業

薬理情報

FDA Pharmacological Classification · 6 件

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

用途と製造

UsesCIR ingredient: Benzylparaben

Use ClassificationCosmetics -> Antimicrobial

General Manufacturing InformationBenzoic acid, 4-hydroxy-, phenylmethyl ester: ACTIVE

応用分野 · 2 件

使用An antimicrobial

一般的な説明Benzyl 4-hydroxybenzoate (Paraben, Benzyl Paraben) is an ester of para-hydroxy benzoic acid. It has been added to various cosmetics and personal care products as a preservative. Its quantification in cosmetics has been reported by HPLC methods. Microwave assisted synthesis of benzyl 4-hydroxybenzoate by reaction between (4-hydroxybenzoic) acid and K2CO3 in presence of phase transfer catalyst has been reported. It is an endocrine disrupting chemical (EDC). It is a promising candidate for use in pharmaceutical and personal care products. Its visible-light assisted photosensitized degradation in homogeneous aqueous solution of 4,4′,4′′,4′′′-(porphine-5,10,15,20-tetrayl)tetrakis(benzenesulphonic acid) has been investigated.