3-Hydroxy-4-methoxybenzyl alcohol (HCID 78089)

名称と識別子

優先名称: 3-Hydroxy-4-methoxybenzyl alcohol
IUPAC: 5-(hydroxymethyl)-2-methoxyphenol
現地名: イソバニリルアルコール
英語名: 3-Hydroxy-4-methoxybenzyl alcohol
分子式: C8H10O3
分子量: 154.16

名称と別名

3-Hydroxy-4-methoxybenzyl alcohol5-(Hydroxymethyl)-2-methoxyphenolBenzenemethanol, 3-hydroxy-4-methoxy-DTXSID40195949EINECS 224-489-7NSC 93802RefChem:502432DTXCID30118440224-489-74383-06-6Isovanillyl alcohol3-Hydroxy-4-methoxybenzylalcohol

名称をさらに表示

イソバニリルアルコール2-メトキシ-5-(ヒドロキシメチル)フェノール3-ヒドロキシ-4-メトキシベンジルアルコール5-ヒドロキシメチル-2-メトキシフェノール3-ヒドロキシ-4-メトキシベンゼンメタノール5-(ヒドロキシメチル)-2-メトキシフェノールRARECHEM AL BD 00683-Hydroxy-4-methoxybIsovanillylAlcohol>2-methoxy-5-methylol-phenol2-methyl-1-phenylprop-2-en-1-ol2-Methoxy-5-(hydroxymethyl)phenol

MFCD000046445-hydroxymethyl-2-methoxyphenol4-Methoxy-3-hydroxy benzyl alcoholNSC-938023-Hydroxy-4-methoxybenzenemethanolNSC93802FSA5FY5PE7SCHEMBL347472

データベース識別子

CAS: 4383-06-6
PubChem CID: 78089
DTXSID: DTXSID40195949
ChEMBL: CHEMBL1738713
UNII: FSA5FY5PE7
EC Number: 224-489-7
Nikkaji: J80.813J

物性

構造計算による物性

XLogP: 0.7
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: 2
重原子数: 11
形式電荷: 0
複雑度: 116

実験および物理化学的性質

Kovats Retention Index1477.9

物理化学的性質

融点: 135 · 135-137 °C (lit.)
沸点: 315.8 · 315.8±27.0 °C(Predicted)
比重(密度): 1.226 · 1.226±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 9.75 · 9.75±0.10(Predicted)
色: White to Almost white
BRN: 1867860 · 1867860
InChI: 1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3
InChIKey: WHKRHBLAJFYZKF-UHFFFAOYSA-N
SMILES: COc1ccc(CO)cc1O
CAS データベース: 4383 · 4383-06-6(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Hydroxy-4-methoxybenzyl alcohol(4383-06-6)

化学的性質

化学的特性White crystalline

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 (85.7%): 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 7 reports by companies from 3 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.