2,2-Dimethylglutarsure

2,2-Dimethylglutaric acid

HCID 12681CAS 681-57-2

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Grundinformationen

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
ChEBI: CHEBI:68459
UNII: S46AMQ2G6C
EC Number: 211-655-9
Nikkaji: J60.748G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 74,6 Å²
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
CAS Datenbank: 681 · 681-57-2(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,2-Dimethylglutaric acid(681-57-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.