中康酸 (HCID 638129)

概述

Mesaconic acid is a dicarboxylic acid consisting of fumaric acid having a methyl substituent at the 2-position. It has a role as a plant metabolite and a human metabolite. It is a dicarboxylic fatty acid and a dicarboxylic acid. It is functionally related to a fumaric acid. It is a conjugate acid of a mesaconate(2-).

名称与标识

首选名称: Mesaconic acid
IUPAC: (E)-2-methylbut-2-enedioic acid
中文名: 柠康酸
英文名: Citraconic acid
分子式: C5H6O4
分子量: 130.1

名称与别名

mesaconic acid498-24-82-Methylfumaric acid2-Butenedioic acid, 2-methyl-, (2E)-Fumaric acid, methyl-(2E)-2-METHYLBUT-2-ENEDIOIC ACIDCitronic acid(E)-2-methylbut-2-enedioic acidtrans-2-Methyl-2-butenedioic acidtrans-1-Propene-1,2-dicarboxylic acidKyselina mesakonovaButenedioic acid, methyl-, (E)-

展开更多名称

檸康酸柠康酸顺式柠康酸甲順丁烯二酸2-甲基马来酸甲基順丁烯二酸顺式甲基丁烯二酸柠康酸, 98+%柠康酸(甲基马来酸)4-二羟基苯乙醇醋酸CitraconicMETHYLMALEIC ACID2-Methylmaleic acid2-METHYL-2-BUTENEDIOIC ACID(Z)-2-Methyl-2-butenedioic acidCITRACONIC ACIDCitracoinc acidmethyl-maleicaciCitraconicacid,98+%kyselinacitrakonova

2-Butenedioic acid, 2-methyl-, (E)-Kyselina mesakonova [Czech](E)-Citraconic acid2-methyl-2E-butenedioic acidNSC 65438BRN 1722680(2E)-2-Methyl-2-butenedioic acidEINECS 207-859-2

数据库标识

CAS: 498-23-7、498-24-8
PubChem CID: 638129
DTXSID: DTXSID10883407
ChEBI: CHEBI:16600
UNII: 90UTM639KK
EC Number: 207-859-2
Nikkaji: J278.813F、J6.107G

性质

结构计算性质

XLogP: -0.1
极性表面积: 74.6 Å²
氢键供体: 2
氢键受体: 4
可旋转键: 2
重原子: 9
形式电荷: 0
复杂度: 168

实验与物化性质

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

SpringerMaterials PropertiesCrystal structure

Solubility26.3 mg/mL at 18 °C

Melting Point200 - 202 °C

Physical DescriptionSolid

物理化学性质

熔点: 88 · 88-94 °C (lit.)
沸点: 160.75 °C · 160.75°C (rough estimate)
密度: 1 · 1,62 g/cm3
折射率: 1.4502 · 1.4502 (estimate)
储存条件: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
溶解度: DMSO (Sparingly, Sonicated), Water (Slightly)
酸度系数(pKa): 1 · pK1:2.29(0);pK2:6.15(+1) (25°C)
形态: Crystalline Powder
颜色: White to light beige
水溶解性: FREELY SOLUBLE
敏感性: Hygroscopic
Merck: 14 · 14,2321
BRN: 1722679 · 1722679
Henry's Law Constant: 3.6 · 3.6×107 mol/(m3Pa) at 25℃, Yaws (2003)
稳定性: Hygroscopic
InChI: 1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
InChIKey: HNEGQIOMVPPMNR-IHWYPQMZSA-N
SMILES: C\C(=C\C(O)=O)C(O)=O
CAS 数据库: 498 · 498-23-7(CAS DataBase Reference)
NIST化学物质信息: 2 · 2-Butenedioic acid, 2-methyl-, (Z)-(498-23-7)

安全与法规

GHS分类

GHS Classification · 4 条

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危害信息

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全数据

wgk: 3
毒性: LD50 in rats, mice (mg/kg): 1320, 2260 orally (Jenner)
RTECS号: GE6650000
包装类别: III
危险等级: 6.1(b)
存储类别: 11 - Combustible Solids
安全说明: 36-37/39-26
海关编码: 29171900
危险品标志: Xn
危险性类别: Acute Tox. 4 Oral
危险类别码: 22-36/37/38
危险品运输编号: 2811

化学与工业

药理信息

Cellular LocationsExtracellular

用途与制造

General Manufacturing Information2-Butenedioic acid, 2-methyl-, (2E)-: ACTIVE

上下游产品信息

上游原料

柠康酸酐

下游产品

衣康酸

试剂价格

L04178 · 50g: 柠康酸, 98+%Citraconic acid, 98+% — 1021元
11043 · 5g: 柠康酸Citraconic acid, 99+%, Thermo Scientific Chemicals — 219.47元

供应商50 家

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

Hangzhou Collab Medicine Co.,Ltd.+86-15936229464 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]

关联笔记

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中康酸

基本信息

概述