p-アニス酸メチル
Methyl anisate
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基本情報
- CAS
121-98-2- 標準SMILES
COC(=O)c1ccc(OC)cc1- InChIKey
DDIZAANNODHTRB-UHFFFAOYSA-N- 分子式
- C9H10O3
- 平均分子量
- 166.17 g/mol
- 単同位体質量
- 166.06299418
概要
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.
名称と識別子
- 優先名称
- Methyl anisate
- IUPAC
- methyl 4-methoxybenzoate
- 現地名
- p-アニス酸メチル
- 英語名
- Methyl anisate
- 分子式
- C9H10O3
- 分子量
- 166.17
名称と別名
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
名称をさらに表示
p-アニス酸メチルメチルp-メトキシベンゾアートp-メトキシ安息香酸メチルメチルp-アニサート4-メトキシ安息香酸メチルアニス酸メチルメチル p-アニセ-トP‐アニス酸メチルメチル 4-メトキシベンゾアート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
データベース識別子
- CAS
121-98-2- PubChem CID
- 8499
- DTXSID
DTXSID7047645- ChEMBL
CHEMBL1762668- ChEBI
CHEBI:86903- UNII
- 2MFL7873W9
- EC Number
- 204-513-2
- Nikkaji
- J33.855I
物性
構造計算による物性補完中
- XLogP
- 2.3
- 極性表面積
- 35.5 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 3
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 148
実験および物理化学的性質
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
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
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
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- BZ4925000
- 毒性
- LD50 orl-rat: >5 g/kg FCTXAV 14,481,76
- hs_code
- 29189900
- risk_code
- 36/37/38
- 化審法
- (3)-3054
- hazard_code
- Xi
- safety_code
- 22-24/25
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
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
応用分野
説明Methyl anisate is the methyl ester of p-anisic acid.
天然物の起源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.
使用Methyl p-anisate has been used as a standard for the quantification of odorant compounds in French mimosa absolute oil by GC-Sniffing.
一般的な説明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.
調製方法
製造方法By esterification of anisic acid with methanol or from sodium anisate, dimethyl sulfate and small amounts of methanol.
純化方法Distil the ester and/or crystallise it from EtOH. [Beilstein 10 H 159, 10 III 297, 10 IV 360.]
関連反応
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化合物ノート
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