CAS 16269-16-2 3-(1-Adamantyl)propanoic acid (HCID 713494)

基本情報

CAS: 16269-16-2
標準SMILES: O=C(O)CCC12CC3CC(CC(C3)C1)C2
InChIKey: MQLZRIWOJRILDI-UHFFFAOYSA-N
分子式: C13H20O2
平均分子量: 208.3 g/mol
単同位体質量: 208.14632988

名称と識別子

優先名称: 3-(1-Adamantyl)propanoic acid
IUPAC: 3-(1-adamantyl)propanoic acid
現地名: 3-(1-アダマンチル)プロパン酸
英語名: 3-(1-Adamantyl)propanoic acid
分子式: C13H20O2
分子量: 208.3

名称と別名

3-(1-adamantyl)propanoic acid16269-16-2DTXSID50351913RefChem:92049DTXCID40302979639-406-33-(adamantan-1-yl)propanoic acid1-Adamantanepropanoic acidMFCD001940293-(Adamant-1-yl)propanoic acidTricyclo[3.3.1.13,7]decane-1-propanoic acid3-(1-adamantyl)propionic acid

名称をさらに表示

3-(1-アダマンチル)プロパン酸3-[(3r)-アダマンタン-1-イル]プロパン酸1-アダマンタンプロパン酸3-(1-Adamantyl)propanoicaci3-(1-ADAMANT-1-YL)PROPIONIC ACID3-(Adamant-1-yl)propionic acid, 3-(Tricyclo[3.3.1.1~3,7~]dec-1-yl)propanoic acid

3-adamantanylpropanoic acid3-(Adamant-1-yl)propionic acidMaybridge1_002284Oprea1_1893823-(1-Adamantyl)propanic acidSCHEMBL13231933-(adamantan-1-yl)propanoicacidHMS547P18

データベース識別子

CAS: 16269-16-2
PubChem CID: 713494
DTXSID: DTXSID50351913
EC Number: 639-406-3
Nikkaji: J3.204.361E

物性

構造計算による物性

XLogP: 3.5
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 241

物理化学的性質

融点: 147 · 147-149°C
沸点: 333.9 · 333.9±10.0 °C(Predicted)
比重(密度): 1.138 · 1.138±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: crystalline needles
酸解離定数(Pka): 4.88 · 4.88±0.10(Predicted)
色: White

化学的性質 · 1 件

化学的特性3-(1-Adamantyl)propanoic acid is a white crystalline solid with a special adamantane structure at room temperature. It has low solubility and is easily soluble in organic solvents such as ethanol and dimethylformamide, and slightly soluble in water.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.