Methyl Vanillate (HCID 19844)

概要

Methyl vanillate is a benzoate ester that is the methyl ester of vanillic acid. It has a role as an antioxidant and a plant metabolite. It is a member of phenols, an aromatic ether and a benzoate ester. It is functionally related to a vanillic acid.

名称と識別子

優先名称: Methyl Vanillate
IUPAC: methyl 4-hydroxy-3-methoxybenzoate
現地名: バニリン酸メチル
英語名: Methyl vanillate
分子式: C9H10O4
分子量: 182.17

名称と別名

Methyl vanillate3943-74-6Methyl 4-hydroxy-3-methoxybenzoateMethyl 3-methoxy-4-hydroxybenzoateVanillic acid, methyl ester4-Hydroxy-3-methoxybenzoic acid methyl esterBENZOIC ACID, 4-HYDROXY-3-METHOXY-, METHYL ESTER2HXG8QSO3D4-hydroxy-3-methoxy methyl benzoateNSC-74385DTXSID5074345CHEBI:46477

名称をさらに表示

バニリン酸メチル3-メトキシ-4-ヒドロキシ安息香酸メチル4-ヒドロキシ-3-メトキシ安息香酸メチルバニリン酸メチルエステルメチル 4-ヒドロキシ-3-メトキシベンゾアート62-65oCMethylevanillateMethylVanillate>TIMTEC-BB SBB008281RARECHEM AL BF 0101Eugenol Impurity 26Methyl vanillate 99%

RefChem:158055DTXCID6039631223-525-9Vanillic acid methyl esterVanillic acid methylMFCD00008438methyl 4-hydroxy-3-methoxy-benzoateAKOS000120673

データベース識別子

CAS: 3943-74-6
PubChem CID: 19844
DTXSID: DTXSID5074345
ChEMBL: CHEMBL486214
ChEBI: CHEBI:46477
UNII: 2HXG8QSO3D
EC Number: 223-525-9
Nikkaji: J45.025A

物性

構造計算による物性

XLogP: 1.8
極性表面積: 55.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 180

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

FragrancesFragrance Ingredient (Methyl vanillate) -> IFRA transparency List

Flavoring AgentsEU Flavoring substances

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 64 · 64-67 °C (lit.)
沸点: 285 · 285-287 °C (lit.)
比重(密度): 1.2481 · 1.2481 (rough estimate)
屈折率: 1.45 · 1.4500 (estimate)
闪点: 285 · 285-287°C
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム、メタノールに可溶。
外見: 粉粒体
酸解離定数(Pka): 8.36 · 8.36±0.18(Predicted)
色: 淡い黄色からベージュ
臭い (Odor): 100 %で。スパイシーなバニラフェノール臭 · 100.00%で。スパイシーなバニラフェノール臭
においのタイプ: バニラ
由来生物: synthetic
BRN: 1369113 · 1369113
化粧品成分の機能: 香料
InChI: 1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
InChIKey: BVWTXUYLKBHMOX-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(O)c(OC)c1
LogP: 2.231 · 2.231 (est)
CAS データベース: 3943 · 3943-74-6(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester(3943-74-6)
EPAの化学物質情報: 4 · Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester (3943-74-6)

化学的性質

化学的特性pale yellow to beige powder and granules

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 82.7% (235 of 284) of all reports.

Warning

H315 (16.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 284 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 4 件

Chemical: Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester

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

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester: Environment tier I assessment

Hazard Classes and CategoriesSkin Irrit. 2 (16.9%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: DH2430000
hs_code: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

Use ClassificationFragrance Ingredients

General Manufacturing InformationBenzoic acid, 4-hydroxy-3-methoxy-, methyl ester: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用Methyl Vanillate maintains antimicrobial properties due to the phenylpropanoid moiety in the structure.

一般的な説明Methyl vanillate is a volatile compound present in cloudberries (Rubus Chamaemorus.). Methyl vanillate can be synthesized from vanillic acid. Methyl vanillate has been identified in foods such as cow's milk and beer.

上流・下流製品情報

上流原料

シリンガアルデヒド 3,5-ジメトキシ-4-ヒドロキシ安息香酸メチルメタノールバニリン

下流製品

3,4-ジヒドロキシ安息香酸メチル 4-(ベンジルオキシ)-5-メトキシ-2-ニトロ安息香酸メチル AGMWEOLWLPKJFM-UHFFFAOYSA-N 2-(4,4-ジフルオロ-1-ピペリジニル)-N-(1-イソプロピル-4-ピペリジニル)-6-メトキシ-7-[3-(1-ピロリジニル)プロポキシ]キナゾリン-4-アミン 4-クロロ-3-メトキシ-5-ニトロベンゼンカルボン酸メチル 4-ベンジルオキシ-5-メトキシ-2-ニトロ安息香酸 4-Chloro-6-methoxy-7-(3-piperidin-1-yl-propoxy)-quinazoline 3,4-ジヒドロキシ安息香酸 Benzoic acid, 3-methoxy-4-propoxy-, methyl ester

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補足説明 · 1 件

定義ChEBI: Methyl vanillate is a benzoate ester that is the methyl ester of vanillic acid. It has a role as an antioxidant and a plant metabolite. It is a benzoate ester, a member of phenols and an aromatic ether. It is functionally related to a vanillic acid.