CAS 104-20-1 Anisylacetone (HCID 61007)

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 104-20-1
표준 SMILES: COc1ccc(CCC(C)=O)cc1
InChIKey: PCBSXBYCASFXTM-UHFFFAOYSA-N
분자식: C11H14O2
평균 분자량: 178.23 g/mol
단동위원소 질량: 178.09937969

개요

4-(4-Methoxyphenyl)-2-butanone is a member of methoxybenzenes.

이름 및 식별자

우선 이름: Anisylacetone
IUPAC: 4-(4-methoxyphenyl)butan-2-one
영어명: 4-(4-Methoxyphenyl)-2-butanone
분자식: C11H14O2
분자량: 178.23

이름 및 동의어

4-(4-Methoxyphenyl)-2-butanoneAnisylacetone4-(4-Methoxyphenyl)butan-2-one2-BUTANONE, 4-(4-METHOXYPHENYL)-4-MethoxybenzylacetoneRaspberry ketone methyl ether4-(p-Methoxyphenyl)-2-butanone2-Butanone, 4-(p-methoxyphenyl)-Anisylacetone, p-Methyl oxanonep-Methoxybenzylacetonep-Methoxyphenylbutanone

이름 더 보기

FEMA 2672PARA ANISYL ACETONEANISALACETONE

1-(4-Methoxyphenyl)-3-butanoneANISYL ACETONERasberry ketone methyl etherFEMA No. 2672Methoxybenzylacetone, p-ENT 20,2791-(p-Methoxyphenyl)-3-butanone-NSC 405366

데이터베이스 식별자

CAS: 104-20-1
PubChem CID: 61007
DTXSID: DTXSID5047166
ChEMBL: CHEMBL3184371
ChEBI: CHEBI:169538
UNII: GVG47S4S5V
EC Number: 203-184-2
Nikkaji: J5.026A

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 13
형식 전하: 0
복잡도: 157

실험 및 물리화학적 성질

SpringerMaterials PropertiesViscosity

FragrancesFragrance Ingredient (4-(p-Methoxyphenyl)-2-butanone) -> IFRA transparency List

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

Density1.041-1.050

Flavoring AgentsEU Flavoring substances

Solubility · 3건

very slightly

insoluble in water, soluble in organic solvents, oils

miscible at room temperature (in ethanol)

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 99.7% (1567 of 1572) of all reports.

Not Classified

Aggregated GHS information provided per 1572 reports by companies from 5 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 4건

Chemical: 2-Butanone, 4-(4-methoxyphenyl)-

Regulation (EC) No 1831/2003 (amended)

Status: Active Update: 23-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/16746

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

Other Safety InformationIMAP assessments - Chemicals with limited data availability that are used in fragrances: Human health tier II assessment

Hazard Classes and CategoriesNot Classified

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: EL9085500
독성: Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Russell, 1973)
HS 번호: 29145090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 23-24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Household ProductsInformation on 2 consumer products that contain 4-(4-Methoxyphenyl)butan-2-oneÃ¢â¬Â¨ in the following categories is provided:

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-Butanone, 4-(4-methoxyphenyl)-: ACTIVE

응용 분야 · 3건

개요4-(p-Methoxyphenyl)-2-butanone has an intensely sweet, floral, fruity odor and a cherry-raspberry flavor at low concentrations. May be prepared by condensing acetone with anisaldehyde to yield anisylidene acetone and subsequent hydrogenation in the presence of Pd catalyst.

출처Contained (approximately 53% level) in the odorous principle obtained by extraction and hydrolysis from aloe wood (Aquilaria algallocha Roxb.) and in anise.

용도4-(4-Methoxyphenyl)-2-butanone is used as pharmaceutical intermediate.

제조 방법 · 1건

By condensing acetone with anisaldehyde to yield anisylidene acetone and subsequent hydrogenation in the presence of Pd catalyst. It can also be prepared from Methyl vinyl ketone by catalytic condensation with Phenol, followed by Methylation.