エチルマロン酸
Ethylmalonic acid
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基本情報
- CAS
601-75-2- 標準SMILES
CCC(C(=O)O)C(=O)O- InChIKey
UKFXDFUAPNAMPJ-UHFFFAOYSA-N- 分子式
- C5H8O4
- 平均分子量
- 132.11 g/mol
- 単同位体質量
- 132.04225873
概要
Ethylmalonic acid is a dicarboxylic acid obtained by substitution of one of the methylene hydrogens of malonic acid by an ethyl group. It has a role as a human metabolite. It is a dicarboxylic fatty acid and a dicarboxylic acid. It is functionally related to a malonic acid. It is a conjugate acid of an ethylmalonate and an ethylmalonate(2-).
名称と識別子
- 優先名称
- Ethylmalonic acid
- IUPAC
- 2-ethylpropanedioic acid
- 現地名
- エチルマロン酸
- 英語名
- ETHYLMALONIC ACID
- 分子式
- C5H8O4
- 分子量
- 132.11
名称と別名
ETHYLMALONIC ACID601-75-22-ethylpropanedioic acidPropanedioic acid, ethyl-1,1-Propanedicarboxylic acidalpha-Carboxybutyric acid432NF49DFG2-ethyl-propanedioic acidDTXSID00208842CHEBI:741548NSC-96615RefChem:596788
名称をさらに表示
エチルマロン酸2-エチルマロン酸エチルプロパン二酸2-エチルプロパン二酸2-EthylmalonicaciRARECHEM DK HD C012EthylmalonicAcid>Malonic acid, ethyl-2-ethylpropanedioateEthyl propoinic acidEthylmalonicacid,98%Ethylmalonic acid 97%
DTXCID50131333210-007-22-Ethylmalonic acidethylmalonateethylpropanedioic acidMalonic acid, ethyl-MFCD00002668a-Carboxybutyrate
データベース識別子
- CAS
601-75-2- PubChem CID
- 11756
- DTXSID
DTXSID00208842- ChEMBL
CHEMBL1160009- ChEBI
CHEBI:741548- UNII
- 432NF49DFG
- EC Number
- 210-007-2
- Nikkaji
- J134.569I
物性
構造計算による物性補完中
- XLogP
- 0.4
- 極性表面積
- 74.6 Ų
- 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
- 9
- 形式電荷
- 0
- 複雑度
- 115
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
Solubility712.0 mg/mL
Melting Point112 - 114 °C
Physical DescriptionSolid
物理化学的性質
- 融点
- 112 · 112-114 °C (lit.)
- 沸点
- 292.77 °C · 292.77°C (rough estimate)
- 比重(密度)
- 1.5633 · 1.5633 (rough estimate)
- 屈折率
- 1.4016 · 1.4016 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- DMSO（微量）、メタノール（微量）
- 外見
- 個体
- 酸解離定数(Pka)
- 1 · pK1:2.90(0);pK2:5.55(+1) (25°C)
- 色
- オフホワイト
- 水溶解度
- 水、メタノール（微濁）、エタノールに可溶。
- BRN
- 774334 · 774334
- InChI
- 1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
毒性情報
Health EffectsChronically high levels of ethylmalonic acid are associated with at least 2 inborn errors of metabolism including: Short Chain Acyl CoA Dehydrogenase Deficiency (SCAD Deficiency) and Ethylmalonic Encephalopathy.
Toxicity SummaryEthylmalonic acid is identified in the urine of patients with short-chain acyl-coenzyme A dehydrogenase deficiency, which is a fatty acid metabolism disorder.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
安全データ
- wgk
- 3
- hs_code
- 29171990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
化学と産業
薬理情報
Tissue LocationsFibroblasts
Cellular LocationsExtracellular
用途と製造
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
応用分野
使用Ethylmalonic acid is a important organic intermediate. It can be used in agrochemical, pharmaceutical and dyestuff field.
上流・下流製品情報
上流原料
下流製品
関連反応
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