4-Hydroxybenzyl Alcohol (HCID 125)

概要

P-hydroxybenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung. It has a role as a plant metabolite. It is a member of benzyl alcohols and a member of phenols.

名称と識別子

優先名称: 4-Hydroxybenzyl Alcohol
IUPAC: 4-(hydroxymethyl)phenol
現地名: 4-ヒドロキシベンジルアルコール
英語名: 4-Hydroxybenzyl alcohol
分子式: C7H8O2
分子量: 124.14

名称と別名

4-hydroxybenzyl alcohol623-05-24-(Hydroxymethyl)phenolp-Hydroxybenzyl alcoholp-Methylolphenol4-Hydroxybenzenemethanol4-MethylolphenolBenzenemethanol, 4-hydroxy-p-(Hydroxymethyl)phenolGastrodigeninalpha-Hydroxy-p-cresolParahydroxybenzyl Alcohol

名称をさらに表示

4-ヒドロキシベンジルアルコールω-ヒドロキシクレゾール4-ヒドロキシフェニルメタノール4-ヒドロキシメチルフェノール4-ヒドロキシベンゼンメタノールp-メチロールフェノール4-(ヒドロキシメチル)フェノールp-(ヒドロキシメチル)フェノールp-ヒドロキシベンジルアルコールp-ヒドロキシベンゼンメタノール4ヒドロキシベンジルアルコ-ル4‐ヒドロキシベンジルアルコール4-ヒドロキシベンジルアルコール, 99%4-hydroxyphenyl Methanolp-HydroxybenzylP-hydroxylbenzyl alcohol4-Hydroxybenzylic Alcohol4-Hydroxybenzyl alcohol, 97% 25GR

DTXSID8073920(4-Hydroxyphenyl)methanol1A3AH1FP1Bhydroxybenzyl alcoholNSC-227926FEMA NO. 3987CHEBI:674104-methylol phenol

データベース識別子

CAS: 623-05-2
PubChem CID: 125
DTXSID: DTXSID8073920
ChEMBL: CHEMBL202132
ChEBI: CHEBI:67410
UNII: 1A3AH1FP1B
EC Number: 210-768-0
Nikkaji: J6.843H

物性

構造計算による物性

XLogP: 0.2
極性表面積: 40.5 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 75

実験および物理化学的性質

Chemical ClassesOther Classes -> Phenols

LogP · 2 件

0.25

0.48

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Flavoring AgentsEU Flavoring substances

Solubility · 3 件

6700 mg/L @ 20 °C (exp)

slightly soluble in water; soluble in organic solvents

soluble (in ethanol)

Boiling Point252.00 °C. @ 760.00 mm Hg

物理化学的性質

融点: 114 · 114-122 °C(lit.)
沸点: 251 · 251-253°C
比重(密度): 1.1006 · 1.1006 (rough estimate)
屈折率: 1.5035 · 1.5035 (estimate)
FEMA: 3987 · 3987 | 4-HYDROXYBENZYL ALCOHOL
闪点: 251 · 251-253°C
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 6.7 g/l · 6.7g/l 可溶
酸解離定数(Pka): 1 · pK1:9.82 (25°C)
外見: 結晶性粉末
色: ピンクからベージュ
臭い (Odor): 100 %で。フルーティーなビターアーモンド、甘いココナッツ · 100.00%で。フルーティーなビターアーモンド、甘いココナッツ
においのタイプ: フルーティーな
由来生物: synthetic
水溶解度: 水 (6.7 mg/ml、20°C)、ジオキサン (100 mg/ml)、1N NaOH (50 mg/ml)、DMSO、およびメタノールに溶解。
JECFA Number: 955 · 955
BRN: 1858967 · 1858967
主な用途: フレーバーそして香料
化粧品成分の機能: スキンコンディショニング
InChI: 1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
InChIKey: BVJSUAQZOZWCKN-UHFFFAOYSA-N
SMILES: OCc1ccc(O)cc1
LogP: 0.21 · 0.21
CAS データベース: 623 · 623-05-2(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzenemethanol, 4-hydroxy-(623-05-2)
EPAの化学物質情報: 4 · 4-Hydroxybenzenemethanol (623-05-2)

化学的性質

化学的特性4-Hydroxybenzyl alcohol is a white crystalline powder with slightly fruity-sweet coconut odor

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 12.1% (24 of 198) of reports.

Warning

H315 (27.3%): 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 198 reports by companies from 11 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: Benzenemethanol, 4-hydroxy-

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

Status: Active Update: 19-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27142

Benzenemethanol, 4-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

Causes other degenerative changes to brain and effects on other enzymes in acute intraperitoneal studies of mice; Human dermal administration causes allergic dermatitis and cutaneous sensitization in 2-day studies; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (27.3%)

毒性情報

Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.

安全データ

F: 8-9-23
wgk: 3
rtecs: DA4796800
hs_code: 29072900
risk_code: 36-36/37/38
化審法: (3)-1052
hazard_code: Xi
hazard_note: Irritant/Keep Cold/Air Sensitive/Light Sensitive
safety_code: 26-24/25-36
Hazard Classifications: Aquatic Chronic 3Eye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Metabolism/Metabolites4-Hydroxybenzyl alcohol is a known human metabolite of 4-Methylphenol.

用途と製造

UsesUsed as a flavoring agent; [FDA]

Use Classification · 2 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

応用分野 · 4 件

用途有機合成原料。

天然物の起源Reportedly found in vanilla, Bourbon (Vanilla plantifolia Andrew

使用4-Hydroxybenzyl alcohol is also used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.

一般的な説明4-Hydroxybenzyl alcohol (HBA) is a phenolic compound found in Gastrodia elata. It is as an antioxidant and anti-asthmatic agent.

調製方法

製造方法Prepared from p-cresol by using the microorganism, Pseudomonas putida.

純化方法Crystallise the alcohol from H2O, *C6H6 (m 124o), *C6H6/EtOH or ClCH2CH2Cl (m 122o). [Beilstein 6 III 4546, 6 IV 5909.]

上流・下流製品情報

上流原料

デフェラシロックスピバル酸カリウム酪酸ナトリウム

下流製品

4-ヒドロキシベンズアルデヒド 4-(BROMOMETHYL)PHENOL 4-(1,1-ジメチルエトキシ)ベンゼンメタノール (4-イソブトキシフェニル)メタンアミン 4-(ヒドロキシメチル)フェニルβ-D-グルコピラノシド2,3,4,6-テトラアセタート 3-ニトロ-4-ヒドロキシベンジルアルコール 4-[2-(1-AZEPANYL)ETHOXY]BENZYL CHLORIDE HCL フェニル酢酸 p-(2,3-Epoxypropoxy)benzyl Alcohol 2H-1-Benzopyran-6-Methanol, 3,4-dihydro-2-(4-Methyl-1-piperazinyl)-4-phenyl-

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補足説明 · 1 件

定義ChEBI: P-hydroxybenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung. It has a role as a plant metabolite. It is a member of phenols and a member of benzyl alcohols.