CAS 1119-72-8 Muconic Acid (HCID 5356793)

概要

Muconic acid is a hexadienedioic acid with unsaturation at positions 2 and 4. It has a role as a human xenobiotic metabolite. It is a dicarboxylic fatty acid and a hexadienedioic acid. It is a conjugate acid of a 5-carboxypenta-2,4-dienoate.

名称と識別子

優先名称: Muconic Acid
IUPAC: (2E,4E)-hexa-2,4-dienedioic acid
現地名: trans,trans-ムコン酸
英語名: trans,trans-Muconic acid
分子式: C6H6O4
分子量: 142.11

名称と別名

MUCONIC ACID2,4-Hexadienedioic acid505-70-41,3-Butadiene-1,4-dicarboxylic acid3KD92ZL2KHNSC-16627NSC-66486CHEBI:38407DTXSID8049674RefChem:159971DTXCID6031257208-017-7

名称をさらに表示

trans,trans-ムコン酸(2E,4E)-ムコン酸trans-trans-ムコン酸(2E,4E)-2,4-ヘキサジエン二酸t,t-ムコン酸trans,trans-1,3-ブタジエン-1,4-ジカルボン酸trans,trans-2,4-ヘキサジエン二酸TRANS,TRANS‐ムコン酸TRANS,TRANS-1,3-ブタジエン-1,4-ジカルボン酸, 98+%(2E,4E)-ヘキサ-2,4-ジエン二酸TRANS,TRANS-2,4-HEXADIENEDIOIC ACIDTrans-Muconic Acidtrans,trans-Muconic acid 98%TRANS,TRANS-1,3-BUTADIENE-1,4-DICARBOXYLIC ACIDt,t-Muconic acid(e,e)-muconicacid2-trifluoroanilineMuconic acid (trans)

222-724-8trans,trans-Muconic acid3588-17-8(2E,4E)-hexa-2,4-dienedioic acidtrans-trans-muconic acid(E,E)-Muconic acidHexa-2,4-dienedioic acid2,4-Hexadienedioic acid, (E,E)-

データベース識別子

CAS: 1119-72-8、3588-17-8、505-70-4
PubChem CID: 5356793
DTXSID: DTXSID9052848
ChEMBL: CHEMBL1922185
ChEBI: CHEBI:38407
UNII: 3KD92ZL2KH
EC Number: 208-017-7、222-724-8
Nikkaji: J208.691C、J73.682A

物性

構造計算による物性

XLogP: 0.2
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: 3
重原子数: 10
形式電荷: 0
複雑度: 168

実験および物理化学的性質

Chemical Classes · 2 件

Other Classes -> Organic Acids

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

SpringerMaterials PropertiesCrystal structure

Solubility0.2 mg/mL at 15 °C

Melting Point301 °C

Physical Description · 3 件

White crystalline solid; [Chem Service MSDS]

Solid; [Merck Index] Cream or light brown powder; [Alfa Aesar MSDS]

Solid

物理化学的性質

融点: 290 °C · 290 °C (dec.)(lit.)
沸点: 320 °C · 320 °C(lit.)
比重(密度): 1.1712 · 1.1712 (rough estimate)
屈折率: 1.4434 · 1.4434 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: ジメチルスルホキシド、メタノールに可溶。
酸解離定数(Pka): 3.77 · 3.77±0.10(Predicted)
外見: 結晶性粉末
色: ベージュ
水溶解度: 不溶性
Merck: 14 · 14,6299
BRN: 1722248 · 1722248
InChI: InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+
InChIKey: TXXHDPDFNKHHGW-ZPUQHVIOSA-N
SMILES: C(O)(=O)/C=C/C=C/C(O)=O
CAS データベース: 3588 · 3588-17-8(CAS DataBase Reference)
NISTの化学物質情報: trans,trans-Muconic acid(3588-17-8)

化学的性質

化学的特性beige crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 6% (3 of 50) of reports.

Warning

H315 (94%): 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information2,4-Hexadienedioic acid, (E,E)-: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 2 件

See trans,trans-Muconic acid.

A skin and strong eye irritant; [Alfa Aesar MSDS] See Muconic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (94%)

安全データ

wgk: 3
rtecs: MM2235070
hs_code: 29171900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Tissue LocationsPlatelet

Cellular LocationsExtracellular

用途と製造

UsesA metabolite of benzene that is reportedly a reliable indicator of occupational exposure; [ChemIDplus] t,t-Muconic acid in urine (500 ug/g creatinine at end of shift) is used as a BEI for benzene; [TLVs and BEIs]

応用分野

使用A metabolite found in urine, which determines biological exposure index for workers exposed to Benzene.

調製方法

純化方法Crystallise the diacid from H2O. [Beilstein 2 IV 2298.]

上流・下流製品情報

上流原料

下流製品

trans-2-ブテン-1,4-ジカルボン酸 1,6-ジアミノヘキサン 2,5-シクロヘキサジエン-1,4-ジカルボン酸

サプライヤー100 社

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

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

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

補足説明

定義ChEBI: The trans,trans-isomer of muconic acid. It is metabolite of benzene in humans and serves as a biomarker of occupational exposure to benzene.

化合物ノート

読み込み中…

trans,trans-ムコン酸

基本情報

概要