CAS 15964-80-4 Methyl 4-hydroxy-3-methoxyphenylacetate (HCID 85214)

基本情報

CAS: 15964-80-4
標準SMILES: COC(=O)Cc1ccc(O)c(OC)c1
InChIKey: JJJSFAGPWHEUBT-UHFFFAOYSA-N
分子式: C10H12O4
平均分子量: 196.2 g/mol
単同位体質量: 196.07355886

名称と識別子

優先名称: Methyl 4-hydroxy-3-methoxyphenylacetate
IUPAC: methyl 2-(4-hydroxy-3-methoxyphenyl)acetate
現地名: (3-メトキシ-4-ヒドロキシフェニル)酢酸メチル
英語名: methyl 4-hydroxy-3-methoxyphenylacetate
分子式: C10H12O4
分子量: 196.2

名称と別名

15964-80-4Methyl homovanillateMethyl 4-hydroxy-3-methoxyphenylacetateEINECS 240-101-9DTXSID10166702RefChem:816462DTXCID0089193240-101-9methyl 2-(4-hydroxy-3-methoxyphenyl)acetateBenzeneacetic acid, 4-hydroxy-3-methoxy-, methyl esterMethyl (4-hydroxy-3-methoxyphenyl)acetateMFCD00127727

名称をさらに表示

4-ヒドロキシ-3-メトキシベンゼン酢酸メチル3-メトキシ-4-ヒドロキシベンゼン酢酸メチルホモバニリン酸メチル(3-メトキシ-4-ヒドロキシフェニル)酢酸メチルメチル 2-(4-ヒドロキシ-3-メトキシフェニル)アセタート4-Hydroxy-3-methoxybenzeneacetic acid methyl ester3-Methoxy-4-hydroxybenzeneacetic acid methyl ester(3-Methoxy-4-hydroxyphenyl)acetic acid methyl ester

Methyl 3-methoxy-4-hydroxyphenylacetateAKOS006275444Acetic acid, (4-hydroxy-3-methoxyphenyl)-, methyl esterBS-15842Z11981507683,5-di-t-butylbenzoicacidHomovanillic acid methyl ester(4-hydroxy-3-methoxy-phenyl)-acetic acid methyl ester

データベース識別子

CAS: 15964-80-4
PubChem CID: 85214
DTXSID: DTXSID10166702
ChEMBL: CHEMBL443859
EC Number: 240-101-9
Nikkaji: J127.890H

物性

構造計算による物性

XLogP: 0.7
極性表面積: 55.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 14
形式電荷: 0
複雑度: 193

物理化学的性質

融点: 120 °C · 120 °C
沸点: 120 · 120-122 °C(Press: 0.7 Torr)
比重(密度): 1.191 · 1.191±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 9.77 · 9.77±0.18(Predicted)

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.