4'-히드록시아세토페논

4'-Hydroxyacetophenone

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기본 정보

CAS: 99-93-4
표준 SMILES: CC(=O)c1ccc(O)cc1
InChIKey: TXFPEBPIARQUIG-UHFFFAOYSA-N
분자식: C8H8O2
평균 분자량: 136.15 g/mol
단동위원소 질량: 136.0524295

개요

4'-hydroxyacetophenone is a monohydroxyacetophenone carrying a hydroxy substituent at position 4'. It has a role as a mouse metabolite, a plant metabolite and a fungal metabolite.

이름 및 식별자

우선 이름: 4'-Hydroxyacetophenone
IUPAC: 1-(4-hydroxyphenyl)ethanone
현지명: 4'-히드록시아세토페논
영어명: 4'-Hydroxyacetophenone
분자식: C8H8O2
분자량: 136.15

이름 및 동의어

4'-Hydroxyacetophenone99-93-44-Hydroxyacetophenone1-(4-Hydroxyphenyl)ethanoneP-HYDROXYACETOPHENONE4-Acetylphenolp-Hydroxyphenyl methyl ketoneEthanone, 1-(4-hydroxyphenyl)-Methyl p-hydroxyphenyl ketonepara-Hydroxyacetophenone(4-Hydroxyphenyl)ethan-1-oneHYDROXYACETOPHENONE, PARA

이름 더 보기

4'-하이드록시아세토페논4'-히드록시아세토페논4-하이드록시아케토페논하이드록시아세토페논PiceolPOBP-HYDROXYBENZOPHENONEACETYLPHENOLp-Acetylphenolp-Oxyacetophenone

DTXSID0029133G1L3HT4CMHNSC-3698DTXCID209133FEMA NO. 4330CHEBI:28032RefChem:523982CHEBI:24668

데이터베이스 식별자

CAS: 99-93-4
PubChem CID: 7469
DTXSID: DTXSID0029133
ChEMBL: CHEMBL201083
ChEBI: CHEBI:28032
UNII: G1L3HT4CMH
EC Number: 202-802-8
Nikkaji: J2.233.995H、J4.976J

물성

구조 계산 물성보충 중

XLogP: 1.4
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 123

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Aromatic Ketones

CosmeticsCosmetic ingredients (Hydroxyacetophenone) -> CIR (Cosmetic Ingredient Review)

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

FragrancesFragrance Ingredient (4-Hydroxyacetophenone) -> IFRA transparency List

LogP1.45

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

물리화학적 성질

녹는점: 132 · 132-135 °C(lit.)
끓는 점: 147 · 147-148 °C3 mm Hg(lit.)
밀도: 1.109 · 1.109
증기압: 0.002 Pa · 0.002Pa at 20℃
굴절률: 1.5577 · 1.5577 (estimate)
FEMA: 4330 · 4330 | 4-HYDROXYACETOPHENONE
인화점: 166 °C · 166 °C
저장 조건: 30 °C · Store below +30°C.
용해도: 0.1 g/mL, · 메탄올: 0.1 g/mL, 투명
물리적 상태: 결정성 분말
산도 계수 (pKa): 8.05 · 8.05(at 25℃)
색상: 거의 흰색~베이지색
Specific Gravity: 1.109 · 1.109
냄새: 10 % · 디프로필렌 글리콜 중 10.00%. 순하고 달콤한 산사나무 발삼 미모사
냄새 유형: 꽃향기
수용성: 10 g/L · 10g/L(22℃)
JECFA Number: 2040 · 2040
BRN: 774355 · 774355
화장품 원료 기능: 항산화제
InChI: 1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
InChIKey: TXFPEBPIARQUIG-UHFFFAOYSA-N
SMILES: CC(=O)c1ccc(O)cc1
LogP: 1.35 at · 1.35 at 25℃
NIST: 4 · Acetophenone, 4'-hydroxy-(99-93-4)
EPA: 4 · 4-Hydroxyacetophenone (99-93-4)

화학적 성질

almost white to beige crystalline powder

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 3.9% (11 of 279) of reports.

Warning

H302 (45.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 279 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 5건

Chemical: Ethanone, 1-(4-hydroxyphenyl)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Ethanone, 1-(4-hydroxyphenyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanone, 1-(4-hydroxyphenyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 12-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/11354

Ethanone, 1-(4-hydroxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySafe when used as a flavoring agent in food; [EFSA] A skin and strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS] See 2'-Hydroxyacetophenone, 3'-Hydroxyacetophenone, and Acetophenone.

EPA Safer ChemicalChemical: 4-Hydroxyacetophenone

Hazard Classes and CategoriesAcute Tox. 4 (45.2%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: PC4959775
HS 번호: 29145000
risk_code: 36/37/38-22
hazard_code: Xn,Xi
safety_code: 26-36/37-37/39-24/25-22-36
기존화학 물질: 2015-3-6897
위험 참고 사항: Irritant
Hazard Classifications: Aquatic Chronic 3Eye Irrit. 2
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

약리 정보

Metabolism/Metabolites4-Hydroxyacetophenone has known human metabolites that include (2S,3S,4S,5R)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

용도 및 제조

Uses · 2건

CIR ingredient: Hydroxyacetophenone

A flavoring agent that naturally occurs in cloudberry, coffee, mango, sherry, and in trace amounts in cranberry; [EFSA] Used as an intermediate for plastics, cosmetics, and pharmaceuticals; [ECHA REACH Registrations]

U.S. Production2023: 1,000,000 - <5,000,000 lb

Consumer UsesAntioxidant

Industry UsesAntioxidant

Use Classification · 5건

EPA Safer Chemical Functional Use Classes -> Preservatives and Antioxidants

Safer Chemical Classes -> Yellow triangle - The chemical has met Safer Choice Criteria for its functional ingredient-class, but has some hazard profile issues

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2건

All Other Chemical Product and Preparation Manufacturing

Ethanone, 1-(4-hydroxyphenyl)-: ACTIVE

응용 분야 · 4건

용도제약 중간체.

출처Reported found in cloudberry, coffee, cranberry, mango, sherry, and wort.

용도4-Hydroxyacetophenone has been used as ketone component in the preparation of 1-aryl-3-phenethylamino-1-propanone hydrochlorides, potential cytotoxic agents, via Mannich reactions.

일반 설명Pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards

제조 방법 · 1건

Preparation by Fries rearrangement of phenyl acetate with Lewis acidsaluminium chloridein nitrobenzene at 20–25° or at 50–60°in chlorobenzene between 45° and 65°, sealed tube and subjected to high power microwave irradiation for 2 min only (36%) in nitroethane at 60° (44%)in carbon disulfide at 45° (40%)in petroleum ether at 50° (20%) but between 130° and 175° (40–60%)aluminium chloride–sodium chloride mixture at 240–250° (10%) boron trifluoride at 90° (56%) scandium tris(trifluoromethanesulfonate), in nitromethane, at 50° (39%)titanium tetrachloride at 90–100° (34%)ferric chloride at 65° (25%)zinc chloride at 125° (8%) hydrofluoric acid, between 20° and 100° (94%) polyphosphoric acid, between 20° and 100° (69%) (50–53%)(44%)Nafion-XR 500, sulfonic acid type at 100°ZSM-5, in sulfolane, at 180° (28%)H-ZSM-5 at 400° or at 210° (6%) H-Nu-2 at 170° (15%)HY (Si/Al = 3) or fluorided alumina (Al2O3-F; 3 % wt. F), at 400°.

추가 설명

정의ChEBI: A monohydroxyacetophenone carrying a hydroxy substituent at position 4'.

화합물 노트

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기본 정보

CAS: 99-93-4
표준 SMILES: CC(=O)c1ccc(O)cc1
InChIKey: TXFPEBPIARQUIG-UHFFFAOYSA-N
분자식: C8H8O2
평균 분자량: 136.15 g/mol
단동위원소 질량: 136.0524295

개요

4'-hydroxyacetophenone is a monohydroxyacetophenone carrying a hydroxy substituent at position 4'. It has a role as a mouse metabolite, a plant metabolite and a fungal metabolite.