벤질파라벤
벤질파라벤 · 벤질4-하이드록시벤조에이트(INCI:벤질파라벤) · BENZYL 4-HYDROXYBENZOATE · POB-BZ · BASEPTOL · Parosept · NSC 8080 · Solbrol Z
식별자 및 물리적 특성
| CAS No. | 94-18-8 |
|---|---|
| 분자식 | C14H12O3 |
| 평균 분자량 | 228.24 g/mol |
| 단동위원소 질량 | 228.07864424 g/mol |
| SMILES | O=C(OCc1ccccc1)c1ccc(O)cc1 |
| InChIKey | MOZDKDIOPSPTBH-UHFFFAOYSA-N |
| PubChem CID | 7180 |
| ChEMBL | CHEMBL447861 |
| ChEBI | CHEBI:34571 |
| EC No. | 202-311-9 |
| DTXSID | DTXSID9022526 |
| 현지명 | 벤질파라벤 |
화학 및 물리적 성질
| XLogP | 3.6 |
|---|---|
| 극성 표면적 | 46.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 17 |
| 형식 전하 | 0 |
| 복잡도 | 238 |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| 화장품 | Cosmetic ingredients (Benzylparaben) -> CIR (Cosmetic Ingredient Review)Antimicrobial |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Collision Cross Section | 158.5 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID9022526] |
| 녹는점 | 109-112 °C(lit.) |
| 끓는 점 | 170℃ |
| 밀도 | 1.1799 |
| 증기압 | 0Pa at 25℃ |
| 굴절률 | 1.5805 |
| 인화점 | 167℃ |
| 저장 조건 | Inert atmosphere,2-8°C |
| 용해도 | 에탄올: 용해성25mg/mL, 투명, 무색 |
| 물리적 상태 | 가루 |
| pKa(산도 계수) | 8.18±0.15(Predicted) |
| 색상 | 흰색에서 거의 흰색 |
| 용해도 | 92mg/L(25℃) |
| BRN | 2115995 |
| 주요 응용 | 환경 |
| 화장품 원료 기능 | 항균 방부제항균 |
| 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(분배 계수) | 2.185 at 25℃ |
| NIST | Benzyl 4-hydroxybenzoate(94-18-8) |
| EPA | Benzoic acid, 4-hydroxy-, phenylmethyl ester (94-18-8) |
화학적 성질
white to light yellow fine powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 1.8% (6 of 339) of reports.WarningH315 (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. |
|---|---|
| 규제 정보 | Chemical: Benzoic acid, 4-hydroxy-, phenylmethyl esterStatus: Cease Manufacture Update: 04-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17658Benzoic acid, 4-hydroxy-, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Parabens: Environment tier II assessment |
| Hazard Classes and Categories | Skin Irrit. 2 (98.2%) |
| 독성 요약 | 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 |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DH2691000 |
| 운송 번호(UN) | 3077 |
| 관세 코드 | 29181990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-37/39 |
| 포장분류 | III |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 기존화학 물질 | KE-20387 |
용도
용도
An antimicrobial
일반 설명
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.