1-(p-Methoxyphenyl)-2-propanone

HCID 31231CAS 122-84-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc(CC(C)=O)cc1
InChIKey: WFWKNGZODAOLEO-UHFFFAOYSA-N
분자식: C10H12O2
평균 분자량: 164.2 g/mol
단동위원소 질량: 164.08372962

개요

1-(4-Methoxyphenyl)-2-propanone is an alkylbenzene.

이름 및 식별자

우선 이름: 1-(p-Methoxyphenyl)-2-propanone
IUPAC: 1-(4-methoxyphenyl)propan-2-one
영어명: 4-Methoxyphenylacetone
분자식: C10H12O2
분자량: 164.2

이름 및 동의어

4-Methoxyphenylacetone122-84-91-(4-methoxyphenyl)propan-2-onep-AcetonylanisoleAnisketone2-Propanone, 1-(4-methoxyphenyl)-Anisyl methyl ketone1-(4-Methoxyphenyl)-2-propanone1-(p-Methoxyphenyl)-2-propanonep-MethoxyphenylacetoneAnisic ketone4-Methoxybenzyl methyl ketone

이름 더 보기

FEMA 2674p-MethoxyP-ANISYL ACETONEMethoxyphenylacetone(6-bromo-3-pyridinyl)methanol

p-Methoxybenzyl methyl ketone1-(4-Methoxyphenyl)acetone1-(p-Anisyl)-2-propanone4'-Methoxyphenyl-2-propanonep-Anisylactone2-PROPANONE, 1-(p-METHOXYPHENYL)-P-ANISYLACETONE2-Propanone, (p-methoxyphenyl)-

데이터베이스 식별자

CAS: 122-84-9
PubChem CID: 31231
DTXSID: DTXSID9059545
ChEMBL: CHEMBL473366
ChEBI: CHEBI:180410
UNII: 6XYW3YJJ33
EC Number: 204-578-7
Nikkaji: J31.118I

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 146

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

FragrancesFragrance Ingredient (1-(p-Methoxyphenyl)-2-propanone) -> IFRA transparency List

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

Density1.067-1.073

Flavoring AgentsEU Flavoring substances

Solubility · 3건

very slightly

insoluble in water; soluble in oils, organic solvents

miscible at room temperature (in ethanol)

물리화학적 성질

녹는점: -15 °C · <-15 °C
끓는 점: 145 °C/25 · 145 °C/25 mmHg (lit.)
밀도: 1.067 g/mL · 1.067 g/mL at 25 °C (lit.)
증기압: 1.37 Pa · 1.37Pa at 25℃
FEMA: 2674 · 2674 | 1-(P-METHOXYPHENYL)-2-PROPANONE
굴절률: 20 · n20/D 1.525(lit.)
인화점: 215 °F · 215 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 50 mg/ml · Methyl Acetate: 50 mg/ml
물리적 상태: 액체
색상: 투명하고 연한 노란색에서 황록색까지
냄새: 10 % · 디프로필렌 글리콜 중 10.00%. 달콤한 과일 향 크림 매콤한 녹색 아니식 발사믹 감초 회향
냄새 유형: 과일 같은
수용성: 3.084 g/L · 3.084g/L at 25℃
JECFA Number: 813 · 813
BRN: 2044332 · 2044332
화장품 원료 기능: 향수
InChI: 1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
InChIKey: WFWKNGZODAOLEO-UHFFFAOYSA-N
SMILES: COc1ccc(CC(C)=O)cc1
LogP: 1.55 at · 1.55 at 25℃
NIST: 2 · 2-Propanone, 1-(4-methoxyphenyl)-(122-84-9)
EPA: 2 · 2-Propanone, 1-(4-methoxyphenyl)- (122-84-9)

화학적 성질

Pale Yellow Liquid

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 97.2% (104 of 107) of all reports.

Not Classified

Aggregated GHS information provided per 107 reports by companies from 4 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 4건

Chemical: 2-Propanone, 1-(4-methoxyphenyl)-

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

Status: Active Update: 18-02-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16978

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

Other Safety InformationIMAP assessments - 2-Propanone, 1-(4-methoxyphenyl)-: Environment tier I assessment

Hazard Classes and CategoriesNot Classified

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: UC2990000
독성: LD50 orl-rat: 3330 mg/kg FCTXAV 17,857,79
HS 번호: 29145000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 23-24/25
위험 참고 사항: Irritant
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 6건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2-Propanone, 1-(4-methoxyphenyl)-: ACTIVE

응용 분야 · 4건

개요l-(p-Methoxyphenyl)-2-propanone has an odor and taste similar to anise. May be obtained by boiling α- or β-anetholglycol with a 20% solution of sulfuric acid, or from l-(p-methoxyphenyl)- propan-l,2-ol by treatment with diluted sulfuric acid.

출처Reported found in Chinese star anise and in Russian star anise; also reported found in sweet and common fen nel, chervil (Anthriscus cerefolium) and Illicium verum and cherry

용도A volatile compound released by flowering plants to attractant insects

일반 설명Asymmetric amination of 4-methoxyphenylacetone was studied.

제조 방법

Obtained by boiling α- or β-anetholglycol with a 2% solution of sulfuric acid, or from 1-(p-methoxyphenyl)-propan-1,2-ol by treatment with diluted sulfuric acid.