1,2,4-Butanetriol
Basic information
- CAS
3068-00-6- Standard SMILES
OCCC(O)CO- InChIKey
ARXKVVRQIIOZGF-UHFFFAOYSA-N- Molecular formula
- C4H10O3
- Average molar mass
- 106.12 g/mol
- Monoisotopic mass
- 106.06299418
Overview
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.
Names & identifiers
- Preferred name
- 1,2,4-Butanetriol
- IUPAC
- butane-1,2,4-triol
- English name
- 1,2,4-Butanetriol
- Molecular formula
- C4H10O3
- Molecular weight
- 106.12
Names & synonyms
1,2,4-BUTANETRIOL3068-00-62-Deoxyerythritol1,2,4-Trihydroxybutane1,3,4-ButanetriolTriol 1241,2,4-ButantriolDTXSID8044416NK798C370HNSC-60197DTXCID6024416CHEBI:88063
Show more names
(±)-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,
Database identifiers
- CAS
3068-00-6- PubChem CID
- 18302
- DTXSID
DTXSID8044416- ChEMBL
CHEMBL1356759- ChEBI
CHEBI:88063- UNII
- NK798C370H
- EC Number
- 221-323-5
- Nikkaji
- J71.197G
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 37.9
Experimental & physicochemical properties
PolymersOther Classes -> Alcohols and Polyols, Other
Physical Description
Liquid
Colorless to yellow liquid, miscible in water; [MSDSonline]
Physicochemical properties
- Melting point
- -20 °C · -20°C
- Boiling point
- 190 · 190-191 °C18 mm Hg(lit.)
- Density
- 1.19 g/mL · 1.19 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.473(lit.)
- Flash point
- 188 °C · 188°C
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- DMSO, Water
- form
- Oil
- pka
- 14.02 · 14.02±0.20(Predicted)
- color
- Clear Colourless
- Sensitive
- Hygroscopic
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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.
Hazard information
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%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- EK7176000
- hs_code
- 29054990
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
Chemistry & industry
Uses & manufacturing
U.S. Production2023: <50,000 lb
Industry UsesOther
General Manufacturing Information
Other (requires additional information)
1,2,4-Butanetriol: ACTIVE
Applications
Uses1,2,4-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.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
ChEBI: A triol that is butane carrying three hydroxy substituents at position 1, 2 and 4.
Related reactions
17 records
Compound notes
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