Isovanillic Acid (HCID 12575)

概要

3-hydroxy-4-methoxybenzoic acid is a methoxybenzoic acid that is 4-methoxybenzoic acid bearing a hydroxy substituent at position 3. It has a role as an antibacterial agent and a plant metabolite. It is a methoxybenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-hydroxy-4-methoxybenzoate.

名称と識別子

優先名称: Isovanillic Acid
IUPAC: 3-hydroxy-4-methoxybenzoic acid
現地名: イソバニリン酸
英語名: 3-Hydroxy-4-methoxybenzoic acid
分子式: C8H8O4
分子量: 168.15

名称と別名

3-HYDROXY-4-METHOXYBENZOIC ACIDIsovanillic acid645-08-9Acide isovanillique3-Hydroxy-p-anisic acid3-Hydroxyanisic acidA8D1DUX2PRCHEBI:63798DTXSID40214745RefChem:792443DTXCID70137236211-430-5

名称をさらに表示

イソバニリン酸3-ヒドロキシ-4-メトキシ安息香酸4-メトキシ-3-ヒドロキシ安息香酸3-ヒドロキシ-4-メトキシ安息香酸イソバニリン酸3‐ヒドロキシ‐4‐メトキシ安息香酸3-ヒドロキシ-4-メトキシ安息香酸, 97+%Diosmin Impurity AAKOS 220-48ThenblueacidIsovanillic aciDiosmin Impurity 1acideisovanilliqueIsovanillicAcid>Diosmin Impurity 10RARECHEM AL BE 0068

Benzoic acid, 3-hydroxy-4-methoxy-MFCD00002507p-Anisic acid, 3-hydroxy-3-Hydroxy-4-methoxy-benzoic acidCHEMBL887004-methoxy-3-oxidanyl-benzoic acid74309-78-7EINECS 211-430-5

データベース識別子

CAS: 645-08-9
PubChem CID: 12575
DTXSID: DTXSID40214745
ChEMBL: CHEMBL88700
ChEBI: CHEBI:63798
UNII: A8D1DUX2PR
EC Number: 211-430-5
Nikkaji: J7.068H

物性

構造計算による物性

XLogP: 1.4
極性表面積: 66.8 Å²
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

Food AdditivesFood

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 250 · 250-253 °C(lit.)
沸点: 257.07 °C · 257.07°C (rough estimate)
比重(密度): 1.3037 · 1.3037 (rough estimate)
屈折率: 1.509 · 1.5090 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
外見: 粉
酸解離定数(Pka): 4.35 · 4.35±0.10(Predicted)
色: ベージュから灰褐色
BRN: 2208365 · 2208365
InChI: 1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)
InChIKey: LBKFGYZQBSGRHY-UHFFFAOYSA-N
SMILES: COc1ccc(cc1O)C(O)=O
LogP: 1.35 · 1.350 (est)
CAS データベース: 645 · 645-08-9(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Hydroxy-4-methoxybenzoic acid(645-08-9)

化学的性質

化学的特性beige to grey-brown powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.