기본 정보
- 표준 SMILES
CC(=O)c1ccc(C)cc1- InChIKey
GNKZMNRKLCTJAY-UHFFFAOYSA-N- 분자식
- C9H10O
- 평균 분자량
- 134.17 g/mol
- 단동위원소 질량
- 134.07316494
개요
4'-Methylacetophenone is an aromatic ketone.
이름 및 식별자
- 우선 이름
- p-METHYLACETOPHENONE
- IUPAC
- 1-(4-methylphenyl)ethanone
- 현지명
- p-메틸아세토페논
- 영어명
- 4'-Methylacetophenone
- 분자식
- C9H10O
- 분자량
- 134.18
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
122-00-9- PubChem CID
- 8500
- DTXSID
DTXSID9044374- ChEMBL
CHEMBL271871- ChEBI
CHEBI:178626- UNII
- AX66V0KX3Y
- EC Number
- 204-514-8
- Nikkaji
- J2.926B
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 121
실험 및 물리화학적 성질
Solubility
0.372 mg/mL at 15 °C
insoluble in water; soluble in organic solvents, oils
very soluble (in ethanol)
Boiling Point
222.00 to 226.00 °C. @ 756.00 mm Hg
226 °C
물리화학적 성질
- 녹는점
- 22 · 22-24 °C (lit.)
- 끓는 점
- 226 °C · 226 °C (lit.)
- 밀도
- 1.004 g/mL · 1.004 g/mL at 20 °C 1.005 g/mL at 25 °C (lit.)
- 증기압
- 0.52 hPa · 0.52 hPa (25 °C)
- FEMA
- 2677 · 2677 | 4'-METHYLACETOPHENONE
- 굴절률
- 20 · n20/D 1.533(lit.)
- 인화점
- 198 °F · 198 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 2.07 g/L · 2.07g/L
- 물리적 상태
- 액체
- 색상
- 무색~담황색 투명
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 산사나무속 달콤한 미모사 쿠마린 체리 아세토페논
- 냄새 유형
- 꽃향기
- 생물학적 소스
- synthetic
- 폭발한계
- 1 % · 1.00%(V)
- 수용성
- 0.37 g/L · 0.37g/L(15℃)
- JECFA Number
- 807 · 807
- BRN
- 606053 · 606053
- Henry's Law Constant
- 1.8 · 1.8×100 mol/(m3Pa) at 25℃, Ji et al. (2008)
- 화장품 원료 기능
- 향기
- InChI
- 1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
- InChIKey
- GNKZMNRKLCTJAY-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccc(C)cc1
- LogP
- 2.1 at · 2.1 at 25℃
- NIST
- 1 · Ethanone, 1-(4-methylphenyl)-(122-00-9)
- EPA
- 1 · Ethanone, 1-(4-methylphenyl)- (122-00-9)
화학적 성질
4'-Methylacetophenone has been identified in Brazilian rosewood oil and in pepper. It occurs as colorless crystals with a floral, sweet odor that is milder than that of acetophenone. 4-Methylacetophenone is prepared from toluene and acetic anhydride or acetyl chloride by a Friedel–Crafts reaction. It is used for blossom notes in mimosaand hawthorn-type perfumes, especially soap perfumes.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1848) of reports.
Warning
H302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P280, P301+P317, P302+P352, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1848 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
유해성 정보
Regulatory Information
Chemical: Ethanone, 1-(4-methylphenyl)-
Regulation (EC) No 1831/2003 (amended)
Ethanone, 1-(4-methylphenyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanone, 1-(4-methylphenyl)- 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: 08-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/5262
4'-Methyl acetophenone: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Acute Tox. 4 (> 99.9%)
Flammable liquids - Category 4
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AM9463000
- ridadr
- UN 1325 4.1/PG 2
- 독성
- LD50 orally in Rabbit: 1400 mg/kg LD50 dermal Rabbit > 2000 mg/kg
- HS 번호
- 29143900
- risk_code
- 36/37/38-22-20/21/22
- hazard_code
- Xn
- safety_code
- 26-27-37/39-24/25-23-36
- 기존화학 물질
- KE-24813
- Hazard Classifications
- Acute Tox. 4 OralSkin Irrit. 2
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
용도 및 제조
Use Classification
Fragrance Ingredients
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 Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Ethanone, 1-(4-methylphenyl)-: ACTIVE
응용 분야
개요4'-Methylacetophenone has a fruity, floral odor resembling acetophenone and a sweet, strawberry-like flavor. May be prepared by slow addition of acetyl chloride to a mixture of toluene and AlCl in an ice bath and under vacuum, maintaining the temperature at +5°C and then letting it increase to +20°C.
출처Reported found in the essential oil distilled from the wood of Myrocarpus fastigiatus, Myrocarpus frondo sus, Bois de Rose. Also reported found in sour cherry, orange and grapefruit peel oil, black currants, guava, peach, blackberry, celery, potato, tomato, mentha oils, pepper, parsley, smoked fish, cognac, parmesan cheese, cocoa, tea, soybean, cloudberry, mango, cauliflower, broccoli, rice bran, buckwheat, dried bonito, cherimoya, calabash nutmeg and mastic gum leaf oil, cooked cabbage, mandarin juice.
용도4'-Methylacetophenone is a methylated acteophenone used in cosmetics and perfumery. The presence of 4'-Methylacetophenone has been shown to accelerate the photopolymerization of Methyl methacrylate.
일반 설명4′-Methylacetophenone is a clear colourless to pale yellowish liquid that occurs naturally in mango, tomato and orange.
제조 방법
By slow addition of acetyl chloride to a mixture of toluene and AlCl in an ice bath and under vacuum, maintaining the temperature at +5°C and then letting it increase to +20°C.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
순도시험(1) 비중 : 이 품목의 비중은 1.001~1.004이어야 한다. (2) 굴절률 : 이 품목의 굴절률 은 1.532~1.535이어야 한다. (3) 용상 : 이 품목 1mL를 50% 에탄올 10mL에 녹일 때, 그 액은 징명하여야 한다. (4) 염소화합물 : 이 품목은 향료시험법 중 할로겐시험법 동망법에 따라 시험할 때, 이에 적합하여야 한다.
확인시험이 품목을 적외부흡수스펙트럼측정법 (4) 샌드윗치법에 따라 측정할 때, 1,680cm-1, 1,605cm-1, 1,358cm-1, 1,268cm-1 및 815cm-1의 각각의 부근에 흡수대를 확인한다.
정량법정 량 법 이 품목 약 1g을 정밀히 달아 향료시험법 중 알데히드류 및 케톤류함량측정법의 히드록실아민법 제2법에 따라 시험한다. 단, 가열시간은 1시간으로 한다.0.5N 염산 1mL = 67.07mg C9H10O
정의ChEBI: 4'-Methylacetophenone is an aromatic ketone. It is a metabolite found in or produced by Saccharomyces cerevisiae.
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