2,2-Dimethylbuttersure

2,2-Dimethylbutanoic acid

HCID 11684CAS 595-37-9
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Grundinformationen

Standard-SMILES
CCC(C)(C)C(=O)O
InChIKey
VUAXHMVRKOTJKP-UHFFFAOYSA-N
Summenformel
C6H12O2
Durchschnittliche Molmasse
116,16 g/mol
Monoisotopische Masse
116,08372962

Überblick

2,2-dimethylbutyric acid is a branched-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies. It has a role as a metabolite.

Namen und Bezeichner

Bevorzugter Name
2,2-Dimethylbutanoic acid
IUPAC
2,2-dimethylbutanoic acid
Lokaler Name
2,2-Dimethylbuttersure
Englischer Name
2,2-Dimethylbutyric acid
Summenformel
C6H12O2
Molmasse
116.16

Namen und Synonyme

2,2-Dimethylbutanoic acid2,2-DIMETHYLBUTYRIC ACID595-37-9Dimebutic AcidDTXSID0032811NSC-16045AY606CN05OCHEBI:38649NSC-741804DTXCID8012811ST-20 compoundRefChem:441399
Weitere Namen anzeigen
NEOHEXANOIC ACIDDiMethylbutyric Aci2,2-Dimethylbutanoic2-Dimethylbutyricacid2,2-Dimethylbuttersαure2,2-two Methyl butyrateDIMETHYLETHYLACETIC ACID
2,2-DMB209-865-0Butanoic acid, 2,2-dimethyl-2,2-dimethyl-butyric acid2,2-dimethyl-butanoic acidButyric acid, 2,2-dimethyl-2.2-Dimethylbutyric aciddimethyl ethyl acetic acid

Datenbank-Bezeichner

CAS
595-37-9
PubChem CID
11684
DTXSID
DTXSID0032811
ChEMBL
CHEMBL286013
ChEBI
CHEBI:38649
UNII
AY606CN05O
EC Number
209-865-0
Nikkaji
J121.086F

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,5
Polarare Oberfläche (TPSA)
37,3 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
2
Schwere Atome
8

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
SpringerMaterials PropertiesDensity
LogP1.9
Density0.928 @25 °C

Physikochemische Eigenschaften

Schmelzpunkt
-14 °C · -14°C
Siedepunkt
94 · 94-96 °C/5 mmHg (lit.)
Dichte
0.928 g/mL · 0.928 g/mL at 25 °C (lit.)
Brechungsindex
20 · n20/D 1.4154(lit.)
Flammpunkt
175 °F · 175 °F
storage temp.
Refrigerator

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (96.2%): 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 133 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 17-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5656
Hazard Classes and CategoriesSkin Irrit. 2 (96.2%)

Sicherheit und Schutzausrüstung

Protective Action Criteria (PAC) · 3 Einträge

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

Sicherheitsdaten

wgk
3
hs_code
29156000
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36/37-36
Speicherklasse
10 - Combustible liquids

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung2,2-Dimethylbutyric acid is the intermediate of crucial importance in producing cardiovascular drugs, such as Simvastatin and agricultural chemicals, miticide spiral shell mite ester. It can also be used for rubber, dyestuff, etc. industries simultaneously. All 2,2-Dimethylbutyric acid production processes are that primary isoamyl alcohol and formic acid react under sulfuric acid catalysis. This technique's shortcoming is to produce a large amount of Waste Sulfuric Acids.

Verwenden2,2-Dimethylbutyrate (DMB) is a potential treatment for thalassemia and hemoglobinopathies.

Vor- und nachgelagerte Produkte

Nachgelagerte Produkte

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A branched-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies.

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