Methyl anisate
METHYL 4-METHOXYBENZOATE · METHYL P-ANISATE · FEMA 2679 · METHYL P-METHOXYBENZOATE · Methyl anisate, 10 mM in DMSO · METHYL ANISATE · Methyl-p-anisat · METHYL 4-ANISATE
식별자 및 물리적 특성
| CAS No. | 121-98-2 |
|---|---|
| 분자식 | C9H10O3 |
| 평균 분자량 | 166.17 g/mol |
| 단동위원소 질량 | 166.06299418 g/mol |
| SMILES | COC(=O)c1ccc(OC)cc1 |
| InChIKey | DDIZAANNODHTRB-UHFFFAOYSA-N |
| PubChem CID | 8499 |
| ChEMBL | CHEMBL1762668 |
| ChEBI | CHEBI:86903 |
| EC No. | 204-513-2 |
| DTXSID | DTXSID7047645 |
화학 및 물리적 성질
| XLogP | 2.3 |
|---|---|
| 극성 표면적 | 35.5 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 148 |
| 물질 분류 | Other Classes -> Esters, Other |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 향료 | Fragrance Ingredient (Methyl anisate) -> IFRA transparency List |
| LogP(분배 계수) | 2.27 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 향미제 | EU Flavoring substances |
| 용해도 | 0.643 mg/mL at 20 °Cvery slightly soluble in watersoluble in organic solvents, oilssoluble (in ethanol)에 용해됨클로로포름, 메탄올 (약간 용해됨) |
| 끓는 점 | 244.00 to 245.00 °C. @ 760.00 mm Hg255 °C244-245 °C (lit.) |
| 녹는점 | 48 °C47-51 °C (lit.) |
| Physical Description | White crystalline solid[Sigma-Aldrich MSDS]white crystals with a sweet, floral odour |
| 밀도 | 1.1708 (rough estimate) |
| 굴절률 | 1.5224 (estimate) |
| FEMA | 2679 | METHYL ANISATE |
| 인화점 | >230 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 고체 |
| 색상 | 알코올로 만든 접시. EtOH 또는 Et2O의 플레이크 |
| 냄새 | 100.00%에서. 허브 아니스 달콤한 |
| 향취 유형 | 회향풀 |
| 생물학적 소스 | synthetic |
| 용해도 | 643.1mg/L(20℃) |
| JECFA Number | 884 |
| BRN | 2208571 |
| 유전율 | 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(분배 계수) | 2.27 |
| NIST | Benzoic acid, 4-methoxy-, methyl ester(121-98-2) |
| EPA | 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 | This chemical does not meet GHS hazard criteria for 100% (170 of 170) of all reports.Not ClassifiedAggregated GHS information provided per 170 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Benzoic acid, 4-methoxy-, methyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com.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 |
| 유해성 요약 | 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 Categories | Not Classified |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | BZ4925000 |
| 독성 | LD50 orl-rat: >5 g/kg FCTXAV 14,481,76 |
| 관세 코드 | 29189900 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 22-24/25 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
Methyl anisate is the methyl ester of p-anisic acid.
출처
Reported 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.
용도
Methyl p-anisate has been used as a standard for the quantification of odorant compounds in French mimosa absolute oil by GC-Sniffing.
일반 설명
Methyl 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 및 합성 방법
제조 방법
By esterification of anisic acid with methanol or from sodium anisate, dimethyl sulfate and small amounts of methanol.