2,2-Dimethylglutarsure
2,2-Dimethylglutaric acid
Grundinformationen
- CAS
681-57-2- Standard-SMILES
CC(C)(CCC(=O)O)C(=O)O- InChIKey
BTUDGPVTCYNYLK-UHFFFAOYSA-N- Summenformel
- C7H12O4
- Durchschnittliche Molmasse
- 160,17 g/mol
- Monoisotopische Masse
- 160,07355886
Überblick
2,2-dimethylglutaric acid is an alpha,-dicarboxylic acid that is pentanedioic acid with two methyl groups substituted at position C-2. It has a role as a metabolite.
Namen und Bezeichner
- Bevorzugter Name
- 2,2-Dimethylglutaric acid
- IUPAC
- 2,2-dimethylpentanedioic acid
- Lokaler Name
- 2,2-Dimethylglutarsure
- Englischer Name
- 2,2-Dimethylglutaric acid
- Summenformel
- C7H12O4
- Molmasse
- 160.17
Namen und Synonyme
2,2-DIMETHYLGLUTARIC ACID681-57-22,2-Dimethylpentanedioic acidUNII-S46AMQ2G6CS46AMQ2G6CEINECS 211-655-9glutaric acid, 2,2-dimethyl-DTXSID6021585Pentanedioic acid, 2,2-dimethyl-DTXCID501585BTUDGPVTCYNYLK-UHFFFAOYSA-NSC 61979
Weitere Namen anzeigen
TIMTEC-BB SBB0081992,2-dimethylglutaricaci2,2-DimethylglutaricAcid>2,2-Dimethylpentanedioc acid2,2-DIMETHYLGLUTARIC ACID, 98+%2,2-Dimethylpentane-1,5-dioic acid
NSC-61979.alpha.,.alpha.-Dimethylglutaric acidCHEBI:684591,1-DIMETHYL-1,3-PROPANEDICARBOXYLIC ACIDRefChem:81089alpha,alpha-Dimethylglutaric acid211-655-9BTUDGPVTCYNYLK-UHFFFAOYSA-N
Datenbank-Bezeichner
- CAS
681-57-2- PubChem CID
- 12681
- DTXSID
DTXSID6021585- ChEMBL
CHEMBL3184301
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,7
- Polarare Oberfläche (TPSA)
- 74,6 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 171
Experimentelle und physikochemische Eigenschaften
LogP0.67
Physikochemische Eigenschaften
- Schmelzpunkt
- 82 · 82-86 °C (lit.)
- Siedepunkt
- 200 °C · 200 °C / 2mmHg
- Dichte
- 1.3681 · 1.3681 (rough estimate)
- Brechungsindex
- 1.4328 · 1.4328 (estimate)
- storage temp.
- 2 · Sealed in dry,2-8°C
- pka
- 4.58 · 4.58±0.10(Predicted)
- Aggregatzustand
- powder to crystal
- Farbe
- White to Almost white
- Wasserlöslichkeit
- It hydrolyzes with water.
- BRN
- 1768501 · 1768501
- InChI
- InChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)
- InChIKey
- BTUDGPVTCYNYLK-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C(C)(C)CCC(O)=O
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 64.7% (11 of 17) of all reports.
Warning
H315 (35.3%): 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 17 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (35.3%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29171990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
Verwenden2,2-Dimethylglutaric acid is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Ergänzende Hinweise
DefinitionChEBI: An alpha,omega-dicarboxylic acid that is pentanedioic acid with two methyl groups substituted at position C-2.
Zugehörige Reaktionen
8
Notizen zur Verbindung
Wird geladen…