Grundinformationen
- CAS
3639-21-2- Standard-SMILES
CCC(O)(CC)C(=O)O- InChIKey
LXVSANCQXSSLPA-UHFFFAOYSA-N- Summenformel
- C6H12O3
- Durchschnittliche Molmasse
- 132,16 g/mol
- Monoisotopische Masse
- 132,07864424
Namen und Bezeichner
- Bevorzugter Name
- 2-Ethyl-2-hydroxybutanoic acid
- IUPAC
- 2-ethyl-2-hydroxybutanoic acid
- Lokaler Name
- 2-Ethyl-2-hydroxybuttersure
- Englischer Name
- 2-Ethyl-2-hydroxybutyric acid
- Summenformel
- C6H12O3
- Molmasse
- 132.16
Namen und Synonyme
2-Ethyl-2-hydroxybutanoic acid2-Ethyl-2-hydroxybutyric acid3639-21-2DTXSID90189914RefChem:4717622-Et-2-HBADTXCID50112405222-867-62-Ethyl-2-hydroxy-butyric acid2-ethyl-2-hydroxy-butanoic acidCHEBI:165404Butanoic acid, 2-ethyl-2-hydroxy-
Weitere Namen anzeigen
Diethoxalic acid2,2-DIETHYLGLYCOLIC ACID2-ethyl-2-hydroxybutanoicaci2-Hydroxy-2-ethylbutanoic acid2-ETHYL-2-HYDROXYBUTYRICACID,99%2-ETHYL-2-HYDROXYBUTYRIC ACID 99%2-Ethyl-2-hydroxybutyric acid 99%
EINECS 222-867-6MFCD000041832-Ethyl-2-Hydroxybutyrate2-ethyl-2-hydroxybutanoate2-Ethyl-2-hydroxybutanoicacidSCHEMBL283370orb30270762-Ethyl-2-hydroxybutanoic acid #
Datenbank-Bezeichner
- CAS
3639-21-2- PubChem CID
- 77199
- DTXSID
DTXSID90189914- ChEBI
CHEBI:165404
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 105
Experimentelle und physikochemische Eigenschaften
Solubility26 mg/mL at 18 °C
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 79 · 79-82 °C (lit.)
- Siedepunkt
- 277.83 °C · 277.83°C (rough estimate)
- Dichte
- 1.016 · 1.0160 (rough estimate)
- Brechungsindex
- 1.4691 · 1.4691 (estimate)
- pka
- 4.05 · 4.05±0.15(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to off-white
- InChI
- 1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
- InChIKey
- LXVSANCQXSSLPA-UHFFFAOYSA-N
- SMILES
- CCC(O)(CC)C(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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 76 reports by companies from 3 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
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Sicherheitsdaten
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 24/25-37/39-26
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular；Membrane
Anwendungen
Verwenden2-Ethyl-2-hydroxybutyric acid was used as internal standard during quantification of medium-chain-length bacterial poly(3-hydroxyalkanoate) by gas chromatography. It was used as ligand to study the effect of anionic and cationic surfactants on kinetics of electron transfer reaction from organic sulfides to [CrV(ehba)2]- (ehba=2-ethyl-2-hydroxy butyric acid).
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