Homovanillyl alcohol (HCID 16928)

名称と識別子

優先名称: Homovanillyl alcohol
IUPAC: 4-(2-hydroxyethyl)-2-methoxyphenol
現地名: 3-メトキシ-4-ヒドロキシベンゼンエタノール
英語名: Homovanillyl alcohol
分子式: C9H12O3
分子量: 168.19

名称と別名

Homovanillyl alcohol2380-78-14-(2-Hydroxyethyl)-2-methoxyphenol3-METHOXY-4-HYDROXYPHENYLETHANOLBenzeneethanol, 4-hydroxy-3-methoxy-MOPET9A7EE8MS6ADTXSID40178494MHPERefChem:788469Hydroxymethoxyphenethyl AlcoholAlcohol, Hydroxymethoxyphenethyl

名称をさらに表示

3-メトキシ-4-ヒドロキシベンゼンエタノール2-(3-メトキシ-4-ヒドロキシフェニル)エタノール3-メトキシ-4-ヒドロキシフェネチルアルコールホモバニリルアルコール2-(4-ヒドロキシ-3-メトキシフェニル)エタノール4-ヒドロキシ-3-メトキシベンゼンエタノール2-メトキシ-4-(2-ヒドロキシエチル)フェノール4-ヒドロキシ-3-メトキシフェネタノールバニリルメタノール4-(2-ヒドロキシエチル)-2-メトキシフェノールホモバニリンアルコールMechanistically2-(4-guaiacyl)-ethanolVilanterol Impurity 77Homovanillyl alcohol,99%Homovanillyl alcohol 99%2-(4Fluorophenoxy)ethanol3,4-Dibromobenzyl alcohol

3 Methoxy 4 hydroxyphenylethanolDTXCID70100985219-175-1Methoxyhydroxyphenylethanol4-Hydroxy-3-methoxyphenethanolVanillylmethanolGuaiacyl ethanol4-(2-Hydroxyethyl)guaiacol

データベース識別子

CAS: 2380-78-1
PubChem CID: 16928
DTXSID: DTXSID40178494
ChEMBL: CHEMBL3747068
ChEBI: CHEBI:173769
UNII: 9A7EE8MS6A
EC Number: 219-175-1
Nikkaji: J172D

物性

構造計算による物性

XLogP: 0.5
極性表面積: 49.7 Å²
水素結合供与体数: 2
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: 127

実験および物理化学的性質

LogP0.47

Melting Point40 - 42 °C

Physical DescriptionSolid

Kovats Retention Index · 2 件

1534；1542；1526；1530

2830；2830；2807；2786；2805；2802

物理化学的性質

融点: 40 · 40-42 °C(lit.)
沸点: 316.8 · 316.8±27.0 °C(Predicted)
比重(密度): 1.182 · 1.182±0.06 g/cm3(Predicted)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 10.23 · 10.23±0.18(Predicted)
色: ホワイトからオフホワイト
InChI: 1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3
InChIKey: XHUBSJRBOQIZNI-UHFFFAOYSA-N
SMILES: COc1cc(CCO)ccc1O
LogP: 0.47 · 0.470
CAS データベース: 2380 · 2380-78-1(CAS DataBase Reference)
NISTの化学物質情報: Homovanillyl alcohol(2380-78-1)

化学的性質

化学的特性Homovanillyl alcohol is a yellow to light brown crystalline chunks with an odorant found in strawberries, grapes and olive oil. Homovanillyl alcohol has high scavenging activities and inhibits homocysteine-induced endothelial cell adhesion.

化学性质沸点155℃

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
hs_code: 2909500090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
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

薬理情報

Cellular LocationsCytoplasm；Extracellular

応用分野 · 3 件

用途農薬中間体

使用Homovanillyl alcohol is a biological metabolite of Hydroxytyrosol. Hydroxytyrosol is a phenolic compound that is present in virgin olive oil (VOO) and wine. Homovanillyl alcohol protects red blood cells (RBCs) from oxidative injury and has protective effect on cardiovascular disease. It was used in the preparation of galactosides.

一般的な説明Homovanillyl alcohol is a key component of Queen mandibular pheromone.

上流・下流製品情報

下流製品

3,4-ジメトキシフェノール

サプライヤー50 社

銘瑞集團有限公司17318633522 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

江苏星科元信息科技有限公司400-605-7200 15335295587

補足説明

定義ChEBI: Homovanillyl alcohol is a member of methoxybenzenes and a member of phenols.It is a key component of QMP, has been shown to modulate aversive learning behavior in young worker bees.