기본 정보
- 표준 SMILES
CCOc1ccc(O)cc1- InChIKey
LKVFCSWBKOVHAH-UHFFFAOYSA-N- 분자식
- C8H10O2
- 평균 분자량
- 138.16 g/mol
- 단동위원소 질량
- 138.06807956
개요
4-Ethoxyphenol is a member of phenols and an aromatic ether.
이름 및 식별자
- 우선 이름
- 4-Ethoxyphenol
- IUPAC
- 4-ethoxyphenol
- 현지명
- 4-에톡시페놀
- 영어명
- 4-Ethoxyphenol
- 분자식
- C8H10O2
- 분자량
- 138.16
이름 및 동의어
4-EthoxyphenolPhenol, 4-ethoxy-P-ETHOXYPHENOLHydroquinone monoethyl etherp-Hydroxyphenetole4-EthyloxyphenolPhenol, p-ethoxy-4-ethoxy-phenol1-Ethoxy-4-hydroxybenzeneEthoxyphenol, p-NSC 9885FEMA No. 3695
이름 더 보기
4-에톡시페놀4-에톡시페놀(하이드로퀴논모노벤질에터)2OPFEMA 3695AURORA 94934-thoxyphenolEthoxy phenolp-ethoxy-pheno4-Ethoxyphenole
Ether monoethylique de l'hydroquinoneDTXSID3044251p-ethoxy-phenolEINECS 210-748-1BRN 1907114UNII-605352N8AQNSC-9885Ether monoethylique de l'hydroquinone [French]
데이터베이스 식별자
- CAS
622-62-8- PubChem CID
- 12150
- DTXSID
DTXSID3044251- ChEMBL
CHEMBL225153- ChEBI
CHEBI:179262- UNII
- 605352N8AQ
- EC Number
- 210-748-1
- Nikkaji
- J45.017K
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 29.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 85.3
실험 및 물리화학적 성질
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance substance (Hydroquinone monoethyl ether) -> IFRA amendment 40
LogP
1.81
1.95
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
slightly soluble to soluble in water; soluble in oils
moderately soluble (in ethanol)
Boiling Point
246.00 to 247.00 °C. @ 760.00 mm Hg
246-247 °C
Melting Point66 - 67 °C
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description
Solid
White or colourless crystals, sweet herbaceous odour reminiscent of anise and fennel
물리화학적 성질
- 녹는점
- 64 · 64-67 °C
- 끓는 점
- 131 °C · 131 °C (9 mmHg)
- 밀도
- 1.0742 · 1.0742 (rough estimate)
- 굴절률
- 1.5231 · 1.5231 (estimate)
- FEMA
- 3695 · 3695 | HYDROQUINONE MONOETHYL ETHER
- 인화점
- 121 °C/9mm · 121°C/9mm
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- almost transparency in Methanol
- 물리적 상태
- 결정질 분말 또는 덩어리
- 산도 계수 (pKa)
- 10.44 · 10.44±0.13(Predicted)
- 색상
- 베이지색
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 온화한 호손 페놀 플라스틱 열매
- 냄새 유형
- 동물
- 수용성
- 약간 용해됨
- JECFA Number
- 720 · 720
- BRN
- 1907114 · 1907114
- 주요 응용
- 청소용품화장품향료 및 향음식 및 음료개인 위생 관리
- InChI
- 1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3
- InChIKey
- LKVFCSWBKOVHAH-UHFFFAOYSA-N
- SMILES
- CCOc1ccc(O)cc1
- LogP
- 1.87 · 1.87
- NIST
- 4 · 4-Ethoxyphenol(622-62-8)
- EPA
- 4 · Phenol, 4-ethoxy- (622-62-8)
화학적 성질
beige crystalline powder or chunks
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): 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 159 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Phenol, 4-ethoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Phenol, 4-ethoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SL3790000
- HS 번호
- 29071990
- risk_code
- 41-37/38-22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 37/39-26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 13 - Non Combustible Solids
화학 및 산업
약리 정보
Metabolism/Metabolites4-Ethoxyphenol has known human metabolites that include (2S,3S,4S,5R)-6-(4-ethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
Cellular LocationsCytoplasm
용도 및 제조
IFRA Fragrance Standards
Hydroquinone monoethyl ether
1-Ethoxy-4-hydroxybenzene; p-Ethoxyphenol; Phenol, 4-ethoxy-; 4-Ethoxyphenol
IFRA_STD_152.pdf
40
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Prohibition: This material should not be used as a fragrance ingredient
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPhenol, 4-ethoxy-: ACTIVE
응용 분야
용도4-Ethoxyphenol has been used as substrate to evaluate kinetic constant for the monophenolase activity of mushroom tyrosinase.
일반 설명4-Ethoxyphenol is the major dehalogenated product formed during H2O2-driven microperoxidase-8-catalyzed dehalogenation of 4-fluorophenol.
제조 방법
Hydroquinone monoethyl ether is produced by regulated (Mono)-ethylation of Hydroquinone with Diethylsulfate in weak aqueous alkaline solution.
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