트랜스,트랜스-뮤콘산

Muconic Acid

HCID 5356793CAS 1119-72-8
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기본 정보

표준 SMILES
O=C(O)/C=C/C=C/C(=O)O
InChIKey
TXXHDPDFNKHHGW-ZPUQHVIOSA-N
분자식
C6H6O4
평균 분자량
142.11 g/mol
단동위원소 질량
142.02660867

개요

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.

이름 및 식별자

우선 이름
Muconic Acid
IUPAC
(2E,4E)-hexa-2,4-dienedioic acid
현지명
트랜스,트랜스-뮤콘산
영어명
trans,trans-Muconic acid
분자식
C6H6O4
분자량
142.11

이름 및 동의어

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
0.2
극성 표면적
74.6 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
4
회전 가능 결합 수
3
무거운 원자 수
10

실험 및 물리화학적 성질

Chemical Classes · 2건

Other Classes -> Organic Acids

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 · 3건

White crystalline solid; [Chem Service MSDS]

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

Solid

물리화학적 성질

녹는점
290 °C · 290 °C (dec.)(lit.)
끓는 점
320 °C · 320 °C(lit.)
밀도
1.1712 · 1.1712 (rough estimate)
굴절률
1.4434 · 1.4434 (estimate)
저장 조건
Sealed in dry,Room Temperature
용해도
디메틸설폭사이드와 메탄올에 용해됩니다.

화학적 성질

beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information2,4-Hexadienedioic acid, (E,E)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary · 2건

See trans,trans-Muconic acid.

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

Hazard Classes and CategoriesSkin Irrit. 2 (94%)

안전 데이터

wgk
3
rtecs
MM2235070
HS 번호
29171900
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36-37/39

화학 및 산업

약리 정보

Tissue LocationsPlatelet
Cellular LocationsExtracellular

용도 및 제조

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]

응용 분야

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

상·하류 제품 정보

공급사50 곳

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]

추가 설명

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

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47건
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