Grundinformationen
- Standard-SMILES
CC(C)(C(=O)O)C(=O)O- InChIKey
OREAFAJWWJHCOT-UHFFFAOYSA-N- Summenformel
- C5H8O4
- Durchschnittliche Molmasse
- 132,11 g/mol
- Monoisotopische Masse
- 132,04225873
Namen und Bezeichner
- Bevorzugter Name
- Dimethylmalonic acid
- IUPAC
- 2,2-dimethylpropanedioic acid
- Lokaler Name
- Dimethylmalonsure
- Englischer Name
- Dimethylmalonic acid
- Summenformel
- C5H8O4
- Molmasse
- 132.11
Namen und Synonyme
DIMETHYLMALONIC ACID595-46-02,2-Dimethylmalonic aciddimethylpropanedioic acidPropanedioic acid, dimethyl-2,2-dimethylpropanedioic acid2,2-Propanedicarboxylic acidMalonic acid, dimethyl-DTXSID5060489NSC-836CHEBI:11151755981WKX6B
Weitere Namen anzeigen
DimethylmalonicRARECHEM AL BO 1448diMethyl-panedioicaciMalonicacid, dimethyl-DimethylmalonicAcid>Dimethylmalonic acid 98%dimethyl-propanedioicaciDIMETHYL-PROPANEDIOIC ACID
Propanedioic acid, 2,2-dimethyl-RefChem:588570DTXCID3042635209-867-1MFCD00004193propanedioic acid dimethyldimethyl-malonic acid2,2-dimethyl-propanedioic acid
Datenbank-Bezeichner
- CAS
595-46-0- PubChem CID
- 11686
- DTXSID
DTXSID5060489- ChEMBL
CHEMBL3360549- ChEBI
CHEBI:111517- UNII
- 55981WKX6B
- EC Number
- 209-867-1
- Nikkaji
- J6.778D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,4
- Polarare Oberfläche (TPSA)
- 74,6 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 131
Experimentelle und physikochemische Eigenschaften
LogP0.39
Solubility90 mg/mL at 13 °C
Melting Point192 °C
Vapor Pressure0.0014 [mmHg]
Physical Description
White crystalline solid; [Sigma-Aldrich MSDS]
Solid
Physikochemische Eigenschaften
- Schmelzpunkt
- 191 · 191-193 °C (lit.)
- Siedepunkt
- 292.77 °C · 292.77°C (rough estimate)
- Dichte
- 1.5633 · 1.5633 (rough estimate)
- Brechungsindex
- 1.4016 · 1.4016 (estimate)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- soluble in Methanol
- Aggregatzustand
- Solid
- pka
- 3.15 · 3.15(at 25℃)
- Farbe
- White to Almost white
- Wasserlöslichkeit
- 90 g/L · 90g/L(13 ºC)
- BRN
- 774375 · 774375
- InChI
- 1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)
- InChIKey
- OREAFAJWWJHCOT-UHFFFAOYSA-N
- SMILES
- CC(C)(C(O)=O)C(O)=O
- CAS Datenbank
- 595 · 595-46-0(CAS DataBase Reference)
- NIST chemische Informationen
- Propanedioic acid, dimethyl-(595-46-0)
- EPA chemische Informationen
- Propanedioic acid, dimethyl- (595-46-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory Information
Chemical: Propanedioic acid, dimethyl-
Propanedioic acid, dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See Malonic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (97.6%)
Regulatorische Informationen
Regulatory Information
Chemical: Propanedioic acid, dimethyl-
Propanedioic acid, dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29171900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationPropanedioic acid, 2,2-dimethyl-: ACTIVE
Vor- und nachgelagerte Produkte
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Ergänzende Hinweise
DefinitionChEBI: A dicarboxylic acid that is malonic acid in which both methylene hydrogens have been replaced by methyl groups.
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