4-메톡시 벤질아세테이트

4-Methoxybenzyl acetate

HCID 7695CAS 104-21-2
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
COc1ccc(COC(C)=O)cc1
InChIKey
HFNGYHHRRMSKEU-UHFFFAOYSA-N
분자식
C10H12O3
평균 분자량
180.2 g/mol
단동위원소 질량
180.07864424

개요

4-Methoxybenzyl acetate is a carboxylic ester. It is functionally related to a benzyl alcohol.

이름 및 식별자

우선 이름
4-Methoxybenzyl acetate
IUPAC
(4-methoxyphenyl)methyl acetate
현지명
4-메톡시 벤질아세테이트
영어명
Anisyl acetate
분자식
C10H12O3
분자량
180.2

이름 및 동의어

4-Methoxybenzyl acetateAnisyl acetate104-21-2(4-methoxyphenyl)methyl acetateBenzyl alcohol, p-methoxy-, acetateBenzenemethanol, 4-methoxy-, acetateFEMA No. 2098DTXSID10447702GEC7KBO31NSC-46102DTXCID9024770RefChem:112843
이름 더 보기
4-메톡시벤질아세테이트p-methoxybenzylPara Anisyl Acetatep-anisyl acetateFEMA 2098ANISYLACETAT
203-185-8215-562-4Cassie ketoneP-METHOXYBENZYL ACETATEp-Methoxybenzyl alcohol acetateAcetic Acid 4-Methoxybenzyl EsterBenzenemethanol, 4-methoxy-, 1-acetate4-Methoxybenzenemethanol, acetate

데이터베이스 식별자

CAS
104-21-2、1331-83-5
PubChem CID
7695
DTXSID
DTXSID1044770
ChEMBL
CHEMBL3184606
ChEBI
CHEBI:193729
UNII
2GEC7KBO31
EC Number
203-185-8、215-562-4
Nikkaji
J31.561C

물성

구조 계산 물성

XLogP
1.9
극성 표면적
35.5 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
4
무거운 원자 수
13

실험 및 물리화학적 성질

SpringerMaterials PropertiesSurface tension
FragrancesFragrance Ingredient (p-Anisyl acetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.104-1.111
Flavoring AgentsEU Flavoring substances
Solubility · 2건

insoluble in water, glycerol, propylene glycol; soluble in organic solvents, oils

miscible at room temperature (in ethanol)

물리화학적 성질

녹는점
84 °C · 84 °C
끓는 점
137 · 137-139 °C12 mm Hg(lit.)
밀도
1.107 g/mL · 1.107 g/mL at 25 °C(lit.)
증기압
12 Pa · 12Pa at 20℃
굴절률
20 · n20/D 1.513(lit.)
FEMA
2098 · 2098 | P-ANISYL ACETATE
화학적 성질 · 1건

Anisyl Acetate has been found in several types of berries. It is a colorless liquid with a fruity, slightly balsamic blossom odor and is used occasionally in sweet, floral compositions but more frequently in flavor compositions for fruity notes.

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 75.1% (1304 of 1736) of all reports.

Warning

H315 (18.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 1736 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 · 5건

Chemical: Benzenemethanol, 4-methoxy-, acetate

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

Benzenemethanol, 4-methoxy-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanol, 4-methoxy-, 1-acetate 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)

REACH registered substance: p-methoxybenzyl acetate (EC: 203-185-8)

Benzenemethanol, 4-methoxy-, acetate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories · 2건

Skin Irrit. 2 (18.8%)

Skin Irrit. 2 (90.4%)

안전 데이터

wgk
2
tsca
TSCA listed
HS 번호
29153900
risk_code
20/21/22-36/37/38
hazard_code
Xn
safety_code
24/25-36-26

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

U.S. Production2023: 20,439 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesFragrance
Household Products · 2건

Information on 1 consumer products that contain Anisyl Acetate in the following categories is provided:

Information on 9 consumer products that contain p-Methoxybenzyl acetate in the following categories is provided:

Use Classification · 5건

Fragrance Ingredients

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 · 2건

All Other Basic Organic Chemical Manufacturing

Benzenemethanol, 4-methoxy-, 1-acetate: ACTIVE

응용 분야

출처Reported found in vanilla and currants.

용도Perfumery, flavoring.

제조 방법

May be prepared by the reaction of anisic alcohol with acetic anhydride

생산 방법Anisyl acetate can be produced from Anisyl alcohol by direct esterification with Acetic acid or Acetic anhydride.

상·하류 제품 정보

공급사50 곳

北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
山东海舟生物工程有限公司130-0567-0367 13006570367 · [email protected]

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