トラウマチン酸

Traumatic Acid

HCID 5283028CAS 6402-36-4

基本情報

標準SMILES: O=C(O)/C=C/CCCCCCCCC(=O)O
InChIKey: MAZWDMBCPDUFDJ-VQHVLOKHSA-N
分子式: C12H20O4
平均分子量: 228.28 g/mol
単同位体質量: 228.13615912

概要

Traumatic acid is a monounsaturated straight-chain dicarboxylic acid with the double bond at C-2; a plant wound-healing hormone. It has a role as a plant hormone.

名称と識別子

優先名称: Traumatic Acid
IUPAC: (E)-dodec-2-enedioic acid
現地名: トラウマチン酸
英語名: TRAUMATIC ACID
分子式: C12H20O4
分子量: 228.28

名称と別名

Traumatic acid6402-36-4(E)-dodec-2-enedioic acidtrans-2-dodecenedioic acid2E-dodecenedioic acidDodec-2-enedioic acid(2E)-Dodecenedioic acidCHEBI:545687L7ND24937H2-dodecene-1,12-dicarboxylic acidNSC-8125FEMA NO. 4944

名称をさらに表示

トラウマチン酸タウマチン酸トラウマト酸(E)-2-ドデセン二酸trans-2-ドデセン-1,12-二酸raumaticaciTaumatic acidTraumatic Acid >(E)-traumatic acidDodec-2-endisaeure

DTXSID00863778RefChem:190693DTXCID30909390229-019-4trans-Traumatic acid(2E)-dodec-2-enedioic acid2-Dodecenedioic acid2-Dodecenedioic acid, (2E)-

データベース識別子

CAS: 6402-36-4
PubChem CID: 5283028
DTXSID: DTXSID00863778
ChEMBL: CHEMBL470062
ChEBI: CHEBI:545687
UNII: L7ND24937H
EC Number: 229-019-4
Nikkaji: J208.287J、J5.789D

物性

構造計算による物性

XLogP: 3
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: 10
重原子数: 16
形式電荷: 0
複雑度: 233

実験および物理化学的性質

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

Melting Point165.5 °C

Physical DescriptionSolid

Collision Cross Section161.9 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

物理化学的性質

融点: 165 · 165-167 °C(lit.)
沸点: 290.1 °C · 290.1°C (rough estimate)
比重(密度): 1.0051 · 1.0051 (rough estimate)
屈折率: 1.4627 · 1.4627 (estimate)
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（微量、加温）、DMSO（微量）
外見: 個体
酸解離定数(Pka): 4.78 · 4.78±0.10(Predicted)
色: ホワイトからオフホワイト
Merck: 14 · 14,9576
LogP: 2.686 · 2.686 (est)
CAS データベース: 6402 · 6402-36-4(CAS DataBase Reference)

化学的性質

化学的特性white to beige 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information2-Dodecenedioic acid, (2E)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2917.19.7050
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36

化学と産業

薬理情報

Cellular LocationsExtracellular

応用分野 · 1 件

使用Traumatic Acid, is the product of a biosynthetic pathway from a physiological role of alpha-ketol fatty acids in plant lipid hydroperoxide lyase metabolism. This compound is also used in would healing as it stimulates cell division to form a protective callus around the wound site.

調製方法

純化方法Crystallise the acid from EtOH, acetone or glyme. The bis-4-phenylphenacyl ester has m 144-145o (from EtOH). [Beilstein 2 III 1978, 2 IV 2279.]