기본 정보
- 표준 SMILES
COC(=O)c1ccc(OC)cc1- InChIKey
DDIZAANNODHTRB-UHFFFAOYSA-N- 분자식
- C9H10O3
- 평균 분자량
- 166.17 g/mol
- 단동위원소 질량
- 166.06299418
개요
Methyl p-anisate is a benzoate ester obtained by the formal condensation of the carboxy group of 4-methoxybenzoic acid with methanol. It is a monomethoxybenzene and a benzoate ester. It is functionally related to a 4-methoxybenzoic acid.
이름 및 식별자
- 우선 이름
- Methyl anisate
- IUPAC
- methyl 4-methoxybenzoate
- 영어명
- Methyl anisate
- 분자식
- C9H10O3
- 분자량
- 166.17
이름 및 동의어
METHYL 4-METHOXYBENZOATE121-98-2Methyl anisateMethyl p-anisateBenzoic acid, 4-methoxy-, methyl esterMethyl p-methoxybenzoate4-Methoxybenzoic acid methyl esterMethyl 4-Anisatep-Anisic acid, methyl esterp-Methoxybenzoic acid methyl esteranisateFEMA No. 2679
이름 더 보기
FEMA 2679Methyl anisate, 10 mM in DMSOMethyl-p-anisatMethyl anisate,99%PARA-METHYLANISATE
Benzoic acid, p-methoxy-, methyl esterNSC 7324NSC-73244-methoxy methylbenzoateDTXSID7047645EINECS 204-513-2BRN 2208571CHEBI:86903
데이터베이스 식별자
- CAS
121-98-2- PubChem CID
- 8499
- DTXSID
DTXSID7047645- ChEMBL
CHEMBL1762668- ChEBI
CHEBI:86903- UNII
- 2MFL7873W9
- EC Number
- 204-513-2
- Nikkaji
- J33.855I
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 35.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 148
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (Methyl anisate) -> IFRA transparency List
LogP
2.27
2.27
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
0.643 mg/mL at 20 °C
very slightly soluble in water; soluble in organic solvents, oils
soluble (in ethanol)
Boiling Point
244.00 to 245.00 °C. @ 760.00 mm Hg
255 °C
Melting Point48 °C
Physical Description
White crystalline solid; [Sigma-Aldrich MSDS]
Solid
white crystals with a sweet, floral odour
물리화학적 성질
- 녹는점
- 47 · 47-51 °C (lit.)
- 끓는 점
- 244 · 244-245 °C (lit.)
- 밀도
- 1.1708 · 1.1708 (rough estimate)
- 굴절률
- 1.5224 · 1.5224 (estimate)
- FEMA
- 2679 · 2679 | METHYL ANISATE
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 에 용해됨클로로포름, 메탄올 (약간 용해됨)
- 물리적 상태
- 고체
- 색상
- 2 O의 · 알코올로 만든 접시. EtOH 또는 Et2O의 플레이크
- 냄새
- 100 %에서 · 100.00%에서. 허브 아니스 달콤한
- 냄새 유형
- 회향풀
- 생물학적 소스
- synthetic
- 수용성
- 643.1 mg/L · 643.1mg/L(20℃)
- JECFA Number
- 884 · 884
- BRN
- 2208571 · 2208571
- Dielectric constant
- 4.3 · 4.3(33℃)
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향수
- InChI
- 1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3
- InChIKey
- DDIZAANNODHTRB-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(OC)cc1
- LogP
- 2.27 · 2.27
- NIST
- 4 · Benzoic acid, 4-methoxy-, methyl ester(121-98-2)
- EPA
- 4 · Benzoic acid, 4-methoxy-, methyl ester (121-98-2)
화학적 성질
Methyl anisate has a herbaceous, anise-like odor and a sweet taste similar to melon.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (170 of 170) of all reports.
Not Classified
Aggregated GHS information provided per 170 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Benzoic acid, 4-methoxy-, methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzoic acid, 4-methoxy-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A mild skin irritant; [RTECS] Fragrance ingredient with positive human patch test results (1 of 182 patients), but insufficient data to classify as established contact allergen in humans; [EC: SCCS] Safe when used as a flavoring agent in food; [JECFA] A mild skin irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- BZ4925000
- 독성
- LD50 orl-rat: >5 g/kg FCTXAV 14,481,76
- HS 번호
- 29189900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed as a flavoring agent; [FDA]
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
General Manufacturing InformationBenzoic acid, 4-methoxy-, methyl ester: ACTIVE
응용 분야
개요Methyl anisate is the methyl ester of p-anisic acid.
출처Reported found in the mushroom variety Trametes graveolens, feyoa fruit and peel (Feijoa sellowiana), white wine, cocoa, tea, guava, starfruit, Bourbon vanilla, Tahiti vanilla, mountain papaya, sapodilla fruit and Illicium verum.
용도Methyl p-anisate has been used as a standard for the quantification of odorant compounds in French mimosa absolute oil by GC-Sniffing.
일반 설명Methyl p-anisate is a volatile compound released from Mycobacterium tuberculosis and is detected in the breath of tuberculosis patients. It is a potential biomarker for mycobacteria.
제조 방법
By esterification of anisic acid with methanol or from sodium anisate, dimethyl sulfate and small amounts of methanol.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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추가 설명
정의ChEBI: A benzoate ester obtained by the formal condensation of the carboy group of 4-methoxybenzoic acid with methanol.
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