Grundinformationen
- Standard-SMILES
CC(C)(O)C(=O)O- InChIKey
BWLBGMIXKSTLSX-UHFFFAOYSA-N- Summenformel
- C4H8O3
- Durchschnittliche Molmasse
- 104,1 g/mol
- Monoisotopische Masse
- 104,04734412
Überblick
2-hydroxyisobutyric acid is a 2-hydroxy monocarboxylic acid that is isobutyric acid bearing a hydroxy substituent at position 2. It is a metabolite of methyl tertiary-butyl ether. It has a role as a human xenobiotic metabolite. It is functionally related to an isobutyric acid. It is a conjugate acid of a 2-hydroxyisobutyrate.
Namen und Bezeichner
- Bevorzugter Name
- 2-Hydroxyisobutyric acid
- IUPAC
- 2-hydroxy-2-methylpropanoic acid
- Lokaler Name
- 2-Hydroxy-2-methylpropionsure
- Englischer Name
- 2-Hydroxyisobutyric acid
- Summenformel
- C4H8O3
- Molmasse
- 104.1
Namen und Synonyme
2-HYDROXYISOBUTYRIC ACID594-61-62-Methyllactic acid2-Hydroxy-2-methylpropanoic acidAcetonic acidalpha-Hydroxyisobutyric acidHydroxydimethylacetic acidPropanoic acid, 2-hydroxy-2-methyl-Lactic acid, 2-methyl-alpha-Hydroxyisobutanoic acid2-hydroxy-2-methyl-propanoic acidDTXSID4032954
Weitere Namen anzeigen
2-hydroxyisobutyrateα-Hydroxyisobutyric acid|á-Hydroxyisobutyric acid2-hydroxy-2-methylpropanoate2-HYDROXY-2-METHYLPROPIONIC ACID(CH3)2COHCOOHMETHYL LACTIC ACID
alpha-Hydroxy-alpha-methylpropanoic acidDMW250U2HFNSC-4505NSC-402158DTXCID2012954CHEBI:50129RefChem:87569209-848-8
Datenbank-Bezeichner
- CAS
594-61-6- PubChem CID
- 11671
- DTXSID
DTXSID4032954- ChEMBL
CHEMBL1345148- ChEBI
CHEBI:50129- UNII
- DMW250U2HF
- EC Number
- 209-848-8
- Nikkaji
- J2.707C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,4
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 84,9
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Organic Acids
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105]
SpringerMaterials PropertiesBoiling point
LogP
-0.36
-0.36
Boiling Point
212.00 °C. @ 760.00 mm Hg
212 °C @760 [mm Hg]
Melting Point
82.5 °C
82.5 °C
Physical Description
White crystalline solid; [Sigma-Aldrich MSDS]
Solid
Physikochemische Eigenschaften
- Schmelzpunkt
- 76 · 76-80 °C(lit.)
- Siedepunkt
- 84 °C1.5 · 84 °C1.5 mm Hg(lit.)
- Dichte
- 11412 · 11412
- Brechungsindex
- 1.4761 · 1.4761 (estimate)
- Flammpunkt
- 114 °C/12mm · 114°C/12mm
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- 10 %, · water: soluble10%, clear to very slightly hazy, colorless
- pka
- 1 · pK1:3.717 (25°C,μ=0.1)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White
- Wasserlöslichkeit
- Soluble in water, ether, alcohol, methanol and hot benzene.
- BRN
- 1744739 · 1744739
- Kosmetik-Inhaltsstoffe Funktionen
- FRAGRANCE
- InChI
- 1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)
- InChIKey
- BWLBGMIXKSTLSX-UHFFFAOYSA-N
- SMILES
- CC(C)(O)C(O)=O
- LogP
- -0.36 · -0.360
- CAS Datenbank
- 594 · 594-61-6(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · Propanoic acid, 2-hydroxy-2-methyl-(594-61-6)
- EPA chemische Informationen
- 2 · Propanoic acid, 2-hydroxy-2-methyl- (594-61-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 42% (55 of 131) of reports.
Danger
H315 (53.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 131 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Propanoic acid, 2-hydroxy-2-methyl-
Status: Active Update: 12-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25201
2-Hydroxyisobutyric acid: 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 Butyric acid.
Hazard Classes and CategoriesSkin Irrit. 2 (53.4%)
Sicherheit und Schutzausrüstung
Protective Action Criteria (PAC)
12 [mg/m3]
130 [mg/m3]
790 [mg/m3]
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29181980
- risk_code
- 37/38-41-36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-39-25-36
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsPlacenta
Cellular LocationsCytoplasm
Verwendung und Herstellung
General Manufacturing InformationPropanoic acid, 2-hydroxy-2-methyl-: ACTIVE
Anwendungen
Verwenden2-Hydroxyisobutyric acid is used as background electrolyte for separation and detection of the metal ions by on-line cyclic voltammetry.
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Ergänzende Hinweise
DefinitionChEBI: A 2-hydroxy monocarboxylic acid that is isobutyric acid bearing a hydroxy substituent at position 2. It is a metabolite of methyl tertiary-butyl ether.
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