ドコサン二酸

Docosanedioic acid

HCID 244872CAS 505-56-6

基本情報

標準SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCC(=O)O
InChIKey: DGXRZJSPDXZJFG-UHFFFAOYSA-N
分子式: C22H42O4
平均分子量: 370.6 g/mol
単同位体質量: 370.30830982

概要

Docosanedioic acid is an alpha,-dicarboxylic acid that is docosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as a metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of a docosanedioate(2-). It derives from a hydride of a docosane.

名称と識別子

優先名称: Docosanedioic acid
IUPAC: docosanedioic acid
現地名: ドコサン二酸
英語名: Behenic acid
分子式: C22H42O4
分子量: 370.57

名称と別名

Docosanedioic acid505-56-6Phellogenic acidFR7J081T20Docosan-1,22-dioic acidNSC-56159UNII-FR7J081T20CHEBI:76319DTXSID20198519NSC 56159FelogenatePhellogenate

名称をさらに表示

フェロゲン酸ドコサン二酸ドコサン-1,22-二酸ドコサンジオン酸N-DOCOSANOIC ACIDDICARBOXYLIC ACID C22C22Cork protoacidC22:0 FATTY ACIDDocosandioic acidCARBOXYLIC ACID C2222-DOCOSANEDIOIC ACID

1,22-DocosanedioateRefChem:1353611,20-Icosanedicarboxylate1,20-EicosanedicarboxylateDTXCID30121010624-095-9DGXRZJSPDXZJFG-UHFFFAOYSA-NFelogenic acid

データベース識別子

CAS: 505-56-6
PubChem CID: 244872
DTXSID: DTXSID20198519
ChEBI: CHEBI:76319
UNII: FR7J081T20
EC Number: 624-095-9
Nikkaji: J11.802H

物性

構造計算による物性

XLogP: 8.6
極性表面積: 74.6 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: 21
重原子数: 26
形式電荷: 0
複雑度: 296

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]

物理化学的性質

融点: 72 · 72-80 °C(lit.)
沸点: 306 °C · 306 °C (60 mmHg)
比重(密度): 0.9733 · 0.9733 (rough estimate)
屈折率: 1.4433 · 1.4433 (estimate)
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: DMSO (Slightly), Methanol (Slightly)
外見: solid
酸解離定数(Pka): 4.48 · 4.48±0.10(Predicted)
色: White
BRN: 1801600 · 1801600
InChI: InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)
InChIKey: DGXRZJSPDXZJFG-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O
CAS データベース: 505 · 505-56-6(CAS DataBase Reference)

化学的性質

化学的特性white fine crystalline powder

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2917198090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用Docosanedioic Acid is a Suberin fatty acid.

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補足説明

定義ChEBI: An alpha,omega-dicarboxylic acid that is docosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. Docosanedioic Acid is a Suberin fatty acid.