Butan-1,2,4-triol

1,2,4-Butanetriol

HCID 18302CAS 3068-00-6
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Grundinformationen

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

Experimentelle und physikochemische Eigenschaften

PolymersOther Classes -> Alcohols and Polyols, Other
Physical Description · 2 Einträge

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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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 · 2 Einträge

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

Chemie und Industrie

Verwendung und Herstellung

U.S. Production2023: <50,000 lb
Industry UsesOther
General Manufacturing Information · 2 Einträge

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

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]
INTATRADE GmbH+49 3493/605464 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A triol that is butane carrying three hydroxy substituents at position 1, 2 and 4.

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