기본 정보
- 표준 SMILES
C/C(=C/C(=O)O)C(=O)O- InChIKey
HNEGQIOMVPPMNR-IHWYPQMZSA-N- 분자식
- C5H6O4
- 평균 분자량
- 130.1 g/mol
- 단동위원소 질량
- 130.02660867
개요
Citraconic acid is a dicarboxylic acid consisting of maleic acid having a methyl substituent at the 2-position. It has a role as a human metabolite. It is a dicarboxylic fatty acid and a dicarboxylic acid. It is functionally related to a maleic acid. It is a conjugate acid of a citraconate(2-).
이름 및 식별자
- 우선 이름
- Citraconic acid
- IUPAC
- (Z)-2-methylbut-2-enedioic acid
- 현지명
- 시트라콘산
- 영어명
- Citraconic acid
- 분자식
- C5H6O4
- 분자량
- 130.1
이름 및 동의어
Citraconic acid2-methylmaleic acid498-23-7METHYLMALEIC ACIDcis-Methylbutenedioic acidCitraconsaeure(Z)-2-Methyl-2-butenedioic acid(2Z)-2-methylbut-2-enedioic acid(Z)-2-methylbut-2-enedioic acidMethyl-maleinsaeurealpha-methylmaleic acid0RQ6CXO9KD
이름 더 보기
시트라콘산Citraconic2-METHYL-2-BUTENEDIOIC ACIDCitracoinc acidmethyl-maleicaciCitraconicacid,98+%kyselinacitrakonova
cis-2-methylbutenedioic acid2-methyl-2Z-butenedioic acid2-butenedioic acid, 2-methyl-, (2Z)-CHEBI:17626DTXSID601019903NSC-32949RefChem:577445DTXCID40909104
데이터베이스 식별자
- CAS
498-23-7、7407-59-2- PubChem CID
- 643798
- DTXSID
DTXSID601019903- ChEBI
CHEBI:17626- UNII
- 0RQ6CXO9KD
- EC Number
- 207-858-7
- Nikkaji
- J6.106I
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 74.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 168
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
SpringerMaterials PropertiesDiamagnetic susceptibility
Solubility783.0 mg/mL
Melting Point88 - 94 °C
Physical DescriptionSolid
Collision Cross Section
118.2 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
118.6 Ų [M-H]-
물리화학적 성질
- 녹는점
- 88 · 88-94 °C (lit.)
- 끓는 점
- 160.75 °C · 160.75°C (rough estimate)
- 밀도
- 1 · 1,62 g/cm3
- 굴절률
- 1.4502 · 1.4502 (estimate)
- 저장 조건
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- 용해도
- DMSO(적게, 초음파 처리), 물(약간 용해됨)
- 산도 계수 (pKa)
- 1 · pK1:2.29(0);pK2:6.15(+1) (25°C)
- 물리적 상태
- 결정성 분말
- 색상
- 흰색~밝은 베이지
- 수용성
- 자유롭게 용해되는
- Merck
- 14 · 14,2321
- BRN
- 1722679 · 1722679
- Henry's Law Constant
- 3.6 · 3.6×107 mol/(m3Pa) at 25℃, Yaws (2003)
- 안정성
- 흡습성
- 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
- NIST
- 2 · 2-Butenedioic acid, 2-methyl-, (Z)-(498-23-7)
화학적 성질
white to light beige crystalline powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 88 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationChemical: 2-Butenedioic acid, 2-methyl-, (Z)-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- rtecs
- GE6650000
- ridadr
- 2811
- 독성
- LD50 in rats, mice (mg/kg): 1320, 2260 orally (Jenner)
- HS 번호
- 29171900
- risk_code
- 22-36/37/38
- hazard_code
- Xn
- safety_code
- 36-37/39-26
- 포장분류
- III
- 위험 등급
- 6.1(b)
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationDrugs used to treat or prevent skin disorders or for the routine care of skin.
Cellular LocationsExtracellular
응용 분야
용도Citraconic acid is used in synthetic or copolymer oils, in treating metals for adhesion of polyolefins, and in thermoplastics.
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