バニリン酸
Vanillic Acid
データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます
基本情報
- CAS
121-34-6- 標準SMILES
COc1cc(C(=O)O)ccc1O- InChIKey
WKOLLVMJNQIZCI-UHFFFAOYSA-N- 分子式
- C8H8O4
- 平均分子量
- 168.15 g/mol
- 単同位体質量
- 168.04225874
概要
Vanillic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3. It has a role as a plant metabolite. It is a methoxybenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a vanillate.
名称と識別子
- 優先名称
- Vanillic Acid
- IUPAC
- 4-hydroxy-3-methoxybenzoic acid
- 現地名
- バニリン酸
- 英語名
- Vanillic acid
- 分子式
- C8H8O4
- 分子量
- 168.15
名称と別名
Vanillic acid4-HYDROXY-3-METHOXYBENZOIC ACID121-34-6Acide vanilliqueBenzoic acid, 4-hydroxy-3-methoxy-3-Methoxy-4-hydroxybenzoic acidGM8Q3JM2Y8DTXSID6059522Acid, 4-Hydroxy-3-methoxybenzoicNSC-3987NSC-674322DTXCID1033668
名称をさらに表示
バニリン酸マグノリオシドプロトカテク酸-3-メチルエーテル4-ヒドロキシ-3-メトキシベンゼンカルボン酸3-メトキシ-4-ヒドロキシ安息香酸4-ヒドロキシ-3-メトキシ安息香酸プロトカテチュ酸-3-メチルエーテル4-ヒドロキシ-3-メトキシ安息香酸 バニリン酸バニリン酸, 98%VAVanilic acidvanillicMagnoliosideVanillateVanilloidVallinic acid
FEMA NO. 3988CHEBI:30816Acid, Vanillic4 Hydroxy 3 methoxybenzoic Acidp Hydroxy m methoxy benzoic Acidp-Hydroxy-m-methoxy-benzoic AcidAcid, p-Hydroxy-m-methoxy-benzoicRefChem:6346
データベース識別子
- CAS
121-34-6- PubChem CID
- 8468
- DTXSID
DTXSID6059522- ChEMBL
CHEMBL120568- ChEBI
CHEBI:30816- UNII
- GM8Q3JM2Y8
- EC Number
- 204-466-8
- Nikkaji
- J5.337F
物性
構造計算による物性補完中
- XLogP
- 1.4
- 極性表面積
- 66.8 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 2
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 168
実験および物理化学的性質
Chemical ClassesBiological Agents -> Plant Oils and Extracts
DrugsPharmaceuticals -> Listed in ZINC15
FragrancesFragrance Ingredient (Vanillic acid) -> IFRA transparency List
LogP
1.43
1.46
Food Additives
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Food
Flavoring AgentsEU Flavoring substances
Solubility
1.5 mg/mL at 14 °C
slightly soluble in water; soluble in organic solvents
soluble (in ethanol)
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point211.5 °C
Vapor Pressure0.0000171 [mmHg]
Physical Description
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 72.4% (97 of 134) of all reports.
Warning
H315 (27.6%): 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 134 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
Chemical: Benzoic acid, 4-hydroxy-3-methoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 10-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/26471
Benzoic acid, 4-hydroxy-3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryCauses other liver changes, effects on other transferases, and inflammatory effects in acute intraperitoneal studies of mice; [RTECS] Safe when used as a flavoring agent in food; [JECFA] An irritant; [Acros Organics MSDS] See Vanillin.
Hazard Classes and CategoriesSkin Irrit. 2 (27.6%)
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- YW5300000
- hs_code
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
UsesUsed as flavoring agent or adjuvant; [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-hydroxy-3-methoxy-: ACTIVE
応用分野
用途有機合成原料。
用途バニリンの酸化により得られる。また、フェルラ酸からバニリンを製造する際の中間体として存在する。
天然物の起源Reported found in guava, grape, brandy, rum, whiskey, sherry, red and white wines, Scotch and Canadian whiskey, pork (fried), cocoa, peanuts (raw), mushrooms, guava fruit, mangos (fresh), wort, vanilla and black chokeberries.
使用Vanillic acid is used as a flavoring agent in food. It acts as an intermediate in the production of vanillin from ferulic acid. Further, it is used in wine and vinegar.
一般的な説明Vanillic acid is one of the key aromatic volatile compounds of vanilla beans.
調製方法
製造方法Prepared by bioconversion of ferulic acid by means of a vanillate-negative mutant of Pseudomonas fluorescens strain BS13. Also prepared by whole-cell bioconversion of vanillin to vanillic acid by Streptomyces viridosporus
上流・下流製品情報
関連反応
72 件
化合物ノート
読み込み中…