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히드록시아세토페논

2'-Hydroxyacetophenone

HCID 8375
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
118-93-4
표준 SMILES
CC(=O)c1ccccc1O
InChIKey
JECYUBVRTQDVAT-UHFFFAOYSA-N
분자식
C8H8O2
평균 분자량
136.15 g/mol
단동위원소 질량
136.0524295

개요

2-acetylphenol is a monohydroxyacetophenone that is acetophenone in which one of the hydrogens ortho to the acetyl group has been replaced by a hydroxy group. It has a role as a flavouring agent. It is a monohydroxyacetophenone and a member of phenols.

이름 및 식별자

우선 이름
2'-Hydroxyacetophenone
IUPAC
1-(2-hydroxyphenyl)ethanone
현지명
히드록시아세토페논
영어명
2'-Hydroxyacetophenone
분자식
C8H8O2
분자량
136.15

이름 및 동의어

2'-Hydroxyacetophenone118-93-41-(2-Hydroxyphenyl)ethanone2-AcetylphenolO-HYDROXYACETOPHENONE1-(2-Hydroxyphenyl)Ethan-1-Oneo-Hydroxyphenyl methyl ketone2-Hydroxyphenyl methyl ketoneEthanone, 1-(2-hydroxyphenyl)-Methyl 2-hydroxyphenyl ketoneFEMA No. 3548DTXSID7040285
이름 더 보기
히드록시아세토페논2-HYDROXYACETOPHENONE2-HYDROXYACETAMIDEFEMA 3548usafke-20USAF ke-20AKOS 90575O-ACETOPHENOL
NSC-169333E533Z76W0DTXCID5020285CHEBI:145716RefChem:908432204-288-02-hydroxy-1-phenyl-ethanone2-hydroxy-1-phenylethanone

데이터베이스 식별자

CAS
118-93-4
PubChem CID
8375
DTXSID
DTXSID7040285
ChEMBL
CHEMBL3187012
ChEBI
CHEBI:145716
UNII
3E533Z76W0
EC Number
204-288-0
Nikkaji
J5.308B

물성

구조 계산 물성보충 중

XLogP
1.9
극성 표면적
37.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
1
무거운 원자 수
10
형식 전하
0
복잡도
131

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Aromatic Ketones
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (2-Hydroxyacetophenone) -> IFRA transparency List
LogP1.92
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.127-1.133
Flavoring AgentsEU Flavoring substances
Solubility · 2건

slightly soluble in water; soluble in fat

miscible (in ethanol)

Boiling Point · 2건

213.00 °C. @ 717.00 mm Hg

215-220 °C

Melting Point4 - 6 °C
Vapor Pressure0.00748 [mmHg]

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 70.5% (177 of 251) of all reports.

Warning

H302 (10.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, 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 251 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 5건

Chemical: Ethanone, 1-(2-hydroxyphenyl)-

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

Ethanone, 1-(2-hydroxyphenyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanone, 1-(2-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: 11-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/19594

Ethanone, 1-(2-hydroxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1건

Intraperitoneal LD50 (mouse) = 100 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [EFSA] A skin and strong eye irritant; Depending on severity of exposure, effects range from mild irritation to destruction of tissue; [Sigma-Aldrich MSDS] See Acetophenone.

Hazard Classes and CategoriesAcute Tox. 4 (10.4%)

독성 정보

Adverse Effects

화학 및 산업

약리 정보

Metabolism/Metabolites2'-Hydroxyacetophenone is a known human metabolite of 2'-methoxyacetophenone.
Cellular LocationsCytoplasm

용도 및 제조

UsesUsed as a flavoring agent; [FDA]
U.S. Production2023: 250,000 - <550,000 lb
Consumer UsesOther
Industry UsesOther
Use Classification · 4건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2건

All Other Basic Organic Chemical Manufacturing

Ethanone, 1-(2-hydroxyphenyl)-: ACTIVE

응용 분야 · 3건

출처Reported found in beef, cassia oil, cocoa, cocoa powder, coffee, Jamaican rum, tomato, Scotch whiskey, sherry, tea, mountain papaya, papaya, roasted almond and black choke berry

용도2'-Hydroxyacetophenone is used as pharmaceutical intermediate.

일반 설명2'-Hydroxyacetophenone, also known as O-acetylphenol, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2'-Hydroxyacetophenone is a sweet, hawthorne, and herbal tasting compound. 2'-Hydroxyacetophenone has been detected, but not quantified in, several different foods, such as green tea, arabica coffees (Coffea arabica), chinese cinnamons (Cinnamomum aromaticum), cocoa beans (Theobroma cacao), and cocoa and cocoa products. This could make 2'-hydroxyacetophenone a potential biomarker for the consumption of these foods.

관련 반응

166건
반응 기록 만들기
HRID 6048 반응식
HRID 6048반응물로uspto-grants-1993_09
HRID 26658 반응식
HRID 26658반응물로uspto-grants-1979_04
HRID 113033 반응식
HRID 113033반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 125573 반응식
HRID 125573반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 135011 반응식
HRID 135011반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 136766 반응식
HRID 136766반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 171176 반응식
HRID 171176반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 180503 반응식
HRID 180503반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
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더보기
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Refractive Index
1.556-1.560

물리화학적 성질

녹는점
3 · 3-6 °C(lit.)
끓는 점
213 °C717 · 213 °C717 mm Hg(lit.)
밀도
1.131 g/mL · 1.131 g/mL at 25 °C(lit.)
증기 밀도
4.7 · 4.7 (vs air)
증기압
0.2 mm · ~0.2 mm Hg ( 20 °C)
굴절률
20 · n20/D 1.558(lit.)
FEMA
3548 · 3548 | 2-HYDROXYACETOPHENONE
인화점
230 °F · >230 °F
저장 조건
30 °C · Store below +30°C.
용해도
0.2 g/L · 0.2g/L
물리적 상태
액체
산도 계수 (pKa)
10.06 · 10.06(at 25℃)
색상
투명한 노란색에서 갈색까지
냄새
10 % · 디프로필렌 글리콜 중 10.00%. 페놀 달콤한 산사나무속 담배 꿀 허브
냄새 유형
페놀성
생물학적 소스
synthetic
폭발한계
0.98 · 0.98-11.8%(V)
수용성
약간 용해됨
JECFA Number
727 · 727
BRN
386123 · 386123
Henry's Law Constant
1 · 1.0×100 mol/(m3Pa) at 25℃, Ji et al. (2008)
주요 응용
향료 및 향
InChI
1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3
InChIKey
JECYUBVRTQDVAT-UHFFFAOYSA-N
SMILES
CC(=O)c1ccccc1O
LogP
1.92 · 1.92-1.97 at 25℃
NIST
1 · Ethanone, 1-(2-hydroxyphenyl)-(118-93-4)
EPA
2 · 2'-Hydroxyacetophenone (118-93-4)

화학적 성질

2-Hydroxyacetophenone is a clear yellow to brown liquid that has a sweet, heavy floral, herbaceous odor, reminiscent of mown hay or hawthorn.

Dermatotoxin - Skin burns.

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
AM8575000
독성
LD50 orally in Rabbit: 2127 mg/kg LD50 dermal Rat > 2000 mg/kg
HS 번호
29145000
risk_code
36/37/38-36/38
hazard_code
Xi
safety_code
26-36-37/39
기존화학 물질
KE-20802
F 고인화성물질
8
위험 참고 사항
Harmful/Irritant
스토리지 클래스
10 - Combustible liquids

제조 방법

Preparation by Fries rearrangement of phenyl acetate, with Lewis acids aluminium chloride.

상·하류 제품 정보

하류 제품

Flavanone3-메틸벤조푸란-2-카르보닐클로라이드3-메틸벤조푸란-2-카르복실산에틸에스테르4-히드록시쿠마린Propafenone Hydrochloride1,2-벤지속사졸-3-아세트산1-(1-2-하이드록시페닐)에틸렌)-1H-이미다졸3-Bromochromone3-Bromo-4-hydroxy-chromen-2-one2'-Benzyloxyacetophenone3-(3-아미노페닐)-2H-크롬-2-ONE3-메틸벤조푸란-2-카르복실산2-Bromo-2′-hydroxyacetophenone4-Butylamino-chromen-2-one3-아세톡시벤조푸란1-(2-Hydroxyphenyl)-2-nitroethanone1-(2-히드록시페닐)-3-페닐-1,3-프로판디온4'-히드록시아세토페논4-아미노-크롬-2-원3-(4-아미노-페닐)-크로멘-2-온Ethyl 2-Methoxy-a,g-dioxo-benzenebutanoate3-쿠마라논4-HYDROXY-2-OXO-2H-크롬-3-카르발데하이드Chromone-3-carboxaldehydeN-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-acetamide3-아미노-4-하이드록시-크로멘-2-원
추가 설명 · 1건

정의ChEBI: 2'-Hydroxyacetophenone is a monohydroxyacetophenone that is acetophenone in which one of the hydrogens ortho to the acetyl group has been replaced by a hydroxy group. It has a role as a flavouring agent. It is a monohydroxyacetophenone and a member of phenols.