ジヒドロイソフェルラ酸

3-Hydroxy-4-methoxybenzenepropanoic acid

HCID 2752054

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1135-15-5
標準SMILES: COc1ccc(CCC(=O)O)cc1O
InChIKey: ZVIJTQFTLXXGJA-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: 3-Hydroxy-4-methoxybenzenepropanoic acid
IUPAC: 3-(3-hydroxy-4-methoxyphenyl)propanoic acid
現地名: ジヒドロイソフェルラ酸
英語名: 3-(3-Hydroxy-4-methoxyphenyl)propionic acid
分子式: C10H12O4
分子量: 196.2

名称と別名

1135-15-53-(3-HYDROXY-4-METHOXYPHENYL)PROPIONIC ACID3-Hydroxy-4-methoxybenzenepropanoic acidHydroisoferulic AcidBenzenepropanoic acid, 3-hydroxy-4-methoxy-UNII-4AC7M5U2UE4AC7M5U2UEDTXSID70150425HYDROCINNAMIC ACID, 3-HYDROXY-4-METHOXY-.BETA.-(3-HYDROXY-4-METHOXYPHENYL)PROPIONIC ACIDRefChem:94162beta-(3-Hydroxy-4-methoxyphenyl)propionic Acid

名称をさらに表示

ジヒドロイソフェルラ酸3-(3-ヒドロキシ-4-メトキシフェニル)プロピオン酸 (DIHYDROISOFERULジヒドロイソフェルラ酸Dihydroisoferulic acid (Standard)3-(3-Hydroxy-4-methoxyphenyl)propanoicaciβ-(3-Hydroxy-4-Methoxyphenyl)propionic Acid3-(3-HYDROXY-4-METHOXYPHENYL)PROPIONIC ACID USP/EP/BP

DTXCID20729163-(3-hydroxy-4-methoxyphenyl)propanoic acidDihydroisoferulic acid3-Hydroxy-4-methoxy-benzenepropanoic Acid3-(3-Hydroxy-4-methoxyphenyl)propionic Acid (Dihydroisoferulic Acid)MFCD014445193-(3-hydroxy-4-methoxyphenyl) propionic acidSCHEMBL490726

データベース識別子

CAS: 1135-15-5
PubChem CID: 2752054
DTXSID: DTXSID70150425
ChEMBL: CHEMBL338727
ChEBI: CHEBI:189726
UNII: 4AC7M5U2UE
EC Number: 683-144-2
Nikkaji: J1.434.596E

物性

構造計算による物性

XLogP: 0.7
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: 4
重原子数: 14
形式電荷: 0
複雑度: 193

物理化学的性質

融点: 145 · 145-147°C
沸点: 378.8 · 378.8±27.0 °C(Predicted)
比重(密度): 1.259 · 1.259±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · -20°C Freezer
溶解性: クロロホルム（微量）、DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 4.73 · 4.73±0.10(Predicted)
色: ホワイトからオフホワイト
InChI: 1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
InChIKey: ZVIJTQFTLXXGJA-UHFFFAOYSA-N
SMILES: COc1ccc(CCC(O)=O)cc1O

化学的性質

化学的特性Pale Yellow Solid

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 3 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.