Basic information
- 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
- BRN
- 1733456 · 1733456
- Henry's Law Constant
- 7.1 · 7.1×105 mol/(m3Pa) at 25℃, Wang et al. (2017)
- InChI
- 1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2
- InChIKey
- ARXKVVRQIIOZGF-UHFFFAOYSA-N
- SMILES
- OCCC(O)CO
- CAS DataBase Reference
- 3068 · 3068-00-6(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 798 C370H · NK798C370H
- NIST Chemistry Reference
- 2 CH · HOCH2CH(OH)CH2CH2OH(3068-00-6)
- EPA Substance Registry System
- 1 · 1,2,4-Butanetriol (3068-00-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 26 · 26-36
- WGK Germany
- 1 · 1
- RTECS
- 7176000 · EK7176000
- TSCA
- TSCA listed
- HS Code
- 29054990 · 29054990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
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
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
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
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Additional notes
DefinitionChEBI: A triol that is butane carrying three hydroxy substituents at position 1, 2 and 4.
Related reactions
17 records
Linked notes
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