Butan-1,2,4-triol
1,2,4-Butanetriol
Grundinformationen
- CAS
3068-00-6- Standard-SMILES
OCCC(O)CO- InChIKey
ARXKVVRQIIOZGF-UHFFFAOYSA-N- Summenformel
- C4H10O3
- Durchschnittliche Molmasse
- 106,12 g/mol
- Monoisotopische Masse
- 106,06299418
Überblick
1,2,4-butanetriol is a triol that is butane carrying three hydroxy substituents at position 1, 2 and 4. It has a role as an Escherichia coli metabolite and a bacterial xenobiotic metabolite. It derives from a hydride of a butane.
Namen und Bezeichner
- Bevorzugter Name
- 1,2,4-Butanetriol
- IUPAC
- butane-1,2,4-triol
- Lokaler Name
- Butan-1,2,4-triol
- Englischer Name
- 1,2,4-Butanetriol
- Summenformel
- C4H10O3
- Molmasse
- 106.12
Namen und Synonyme
1,2,4-BUTANETRIOL3068-00-62-Deoxyerythritol1,2,4-Trihydroxybutane1,3,4-ButanetriolTriol 1241,2,4-ButantriolDTXSID8044416NK798C370HNSC-60197DTXCID6024416CHEBI:88063
Weitere Namen anzeigen
(±)-1,2,4-ButanetriolQ2YQ1Qtriol124NSC 601974-ButanetriolButanetriol,97%trihydroxybutane
RefChem:71515221-323-5Butane-1,2,4-Triol(+/-)-1,2,4-ButanetriolMFCD00002929( inverted exclamation markA)-1,2,4-Butanetriol1,2,4-Butantriol [German]Butane-1,2,4-Triol, 1,2,4-Trihydroxybutane,
Datenbank-Bezeichner
- CAS
3068-00-6- PubChem CID
- 18302
- DTXSID
DTXSID8044416- ChEMBL
CHEMBL1356759- ChEBI
CHEBI:88063- UNII
- NK798C370H
- EC Number
- 221-323-5
- Nikkaji
- J71.197G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -1,4
- Polarare Oberfläche (TPSA)
- 60,7 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 37,9
Experimentelle und physikochemische Eigenschaften
PolymersOther Classes -> Alcohols and Polyols, Other
Physical Description
Liquid
Colorless to yellow liquid, miscible in water; [MSDSonline]
Physikochemische Eigenschaften
- Schmelzpunkt
- -20 °C · -20°C
- Siedepunkt
- 190 · 190-191 °C18 mm Hg(lit.)
- Dichte
- 1.19 g/mL · 1.19 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.473(lit.)
- Flammpunkt
- 188 °C · 188°C
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- Löslichkeit
- DMSO, Water
- Aggregatzustand
- Oil
- pka
- 14.02 · 14.02±0.20(Predicted)
- Farbe
- Clear Colourless
- BRN
- 1733456 · 1733456
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 1.1% (1 of 92) of reports.
Warning
H315 (98.9%): 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 92 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
1,2,4-Butanetriol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2,4-Butanetriol are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
1,2,4-Butanetriol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [MSDSonline]
Hazard Classes and CategoriesSkin Irrit. 2 (98.9%)
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- hs_code
- 29054990
- RTECS-Nr.
- EK7176000
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xi,Xn
- safety_code
- 26-36
Chemie und Industrie
Verwendung und Herstellung
U.S. Production2023: <50,000 lb
Industry UsesOther
General Manufacturing Information
Other (requires additional information)
1,2,4-Butanetriol: ACTIVE
Anwendungen
Verwenden1,2,4-Butanetriol was used as starting reagent during the synthesis of a series of quaternary ammonium lipids. It was also used in the synthesis of (-)-γ-amino-8-hydroxy butyric acid (GABOB), antiepileptic and hypotensive drug.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Ergänzende Hinweise
ChEBI: A triol that is butane carrying three hydroxy substituents at position 1, 2 and 4.
Zugehörige Reaktionen
17
Notizen zur Verbindung
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