벤질파라벤
Benzyl 4-Hydroxybenzoate
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기본 정보
- CAS
94-18-8- 표준 SMILES
O=C(OCc1ccccc1)c1ccc(O)cc1- InChIKey
MOZDKDIOPSPTBH-UHFFFAOYSA-N- 분자식
- C14H12O3
- 평균 분자량
- 228.24 g/mol
- 단동위원소 질량
- 228.07864424
개요
Benzyl parahydroxybenzoate is a benzoate ester and a benzyl ester.
이름 및 식별자
- 우선 이름
- Benzyl 4-Hydroxybenzoate
- IUPAC
- benzyl 4-hydroxybenzoate
- 현지명
- 벤질파라벤
- 영어명
- Benzylparaben
- 분자식
- C14H12O3
- 분자량
- 228.24
이름 및 동의어
Benzyl 4-hydroxybenzoate94-18-8BenzylparabenBenzyl parabenBenzyl p-hydroxybenzoateNipabenzylBenzyl TegoseptBenzyl parahydroxybenzoatep-Hydroxybenzoic acid benzyl esterBenzoic acid, 4-hydroxy-, phenylmethyl esterPhenylmethyl 4-hydroxybenzoateDTXSID9022526
이름 더 보기
벤질파라벤벤질4-하이드록시벤조에이트(INCI:벤질파라벤)POB-BZBASEPTOLNSC 8080Solbrol ZPARABEN,BUTYLBenzyl parabe
8Y41DYV4VGNSC-80804-Hydroxybenzoic acid, benzyl esterDTXCID202526RefChem:118993202-311-9ParoseptBenzyl Parasept
데이터베이스 식별자
- CAS
94-18-8- PubChem CID
- 7180
- DTXSID
DTXSID9022526- ChEMBL
CHEMBL447861- ChEBI
CHEBI:34571- UNII
- 8Y41DYV4VG
- EC Number
- 202-311-9
- Nikkaji
- J61.591I
물성
구조 계산 물성보충 중
- XLogP
- 3.6
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 238
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Cosmetics
Cosmetic ingredients (Benzylparaben) -> CIR (Cosmetic Ingredient Review)
Antimicrobial
LogP3.56
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]
물리화학적 성질
- 녹는점
- 109 · 109-112 °C(lit.)
- 끓는 점
- 170 ℃ · 170℃
- 밀도
- 1.1799 · 1.1799
- 증기압
- 0 Pa · 0Pa at 25℃
- 굴절률
- 1.5805 · 1.5805
- 인화점
- 167 ℃ · 167℃
- 저장 조건
- 2 · Inert atmosphere,2-8°C
- 용해도
- 25 mg/mL, · 에탄올: 용해성25mg/mL, 투명, 무색
- 물리적 상태
- 가루
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
Regulatory Information
Chemical: Benzoic acid, 4-hydroxy-, phenylmethyl ester
REACH registered substance: Benzyl 4-hydroxybenzoate (EC: 202-311-9)
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%)
독성 정보
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
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DH2691000
화학 및 산업
약리 정보
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
용도 및 제조
UsesCIR ingredient: Benzylparaben
Use ClassificationCosmetics -> Antimicrobial
General Manufacturing InformationBenzoic acid, 4-hydroxy-, phenylmethyl ester: ACTIVE
응용 분야
용도An antimicrobial
일반 설명Benzyl 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.
상·하류 제품 정보
하류 제품
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