2-Ketobutyric acid methyl ester
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Basic information
- CAS
3952-66-7- Standard SMILES
CCC(=O)C(=O)OC- InChIKey
XPIWVCAMONZQCP-UHFFFAOYSA-N- Molecular formula
- C5H8O3
- Average molar mass
- 116.11 g/mol
- Monoisotopic mass
- 116.04734412
Names & identifiers
- Preferred name
- 2-Ketobutyric acid methyl ester
- IUPAC
- methyl 2-oxobutanoate
- English name
- Methyl 2-ketobutyrate, 96
- Molecular formula
- C5H8O3
- Molecular weight
- 116.12
Names & synonyms
2-ketobutyric acid methyl esterRefChem:473942635-794-3Methyl 2-oxobutanoate3952-66-72-oxoButanoic acid methyl esterMETHYL 2-KETOBUTYRATEMethyl 2-oxobutyrate2-Oxobutyric acid methyl esterMFCD03093092Butanoic acid, 2-oxo-, methyl esterButyric acid, 2-oxo-, methyl ester
Show more names
Methyl2-OxobutyrateMethyl-2-oxobutanoateMethyl2-Oxobutyrate>Methyl 2-oxobutanoate 95%Methyl 2-ketobutyrate, 962-oxybutyric acidmethyl esterKetobutyric acid methyl eater(2-Oxobutyric acid methyl eater)
methyl 2-oxo-butyrateSCHEMBL1205722-oxo-butyric acid methyl esterEN300-109087Methyl2-OxobutanoateMethyl 2-ketobutyrate; Methyl 2-oxobutanoate; Methyl 2-oxobutyrate; Methyl alpha-Oxobutyrate; 2-Oxobutyric Acid Methyl Ester; 2-Oxobutanoic Acid Methyl Estermethyl oxo-butanoateMethyl-2-ketobutyrate
Database identifiers
- CAS
3952-66-7- PubChem CID
- 545127
- DTXSID
DTXSID50337853- EC Number
- 474-670-1、635-794-3
- Nikkaji
- J127.885A
Properties
Computed structural propertiesFilling in
- XLogP
- 0.5
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 106
Physicochemical properties
- Melting point
- -47 °C · -47 °C
- Boiling point
- 72 · 72-74℃ (27 Torr)
- Density
- 1.039 · 1.039±0.06 g/cm3 (20 ºC 760 Torr)
- refractive index
- 1.4099 · 1.4099 (589.3 nm 30℃)
- Flash point
- 50 °C · 50°C
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform, Ethyl Acetate, Methanol
- form
- Oil
- color
- Clear Colourless
- BRN
- 1749847 · 1749847
- InChI
- 1S/C5H8O3/c1-3-4(6)5(7)8-2/h3H2,1-2H3
- InChIKey
- XPIWVCAMONZQCP-UHFFFAOYSA-N
- SMILES
- CCC(=O)C(=O)OC
- LogP
- 0.048 · 0.048 (est)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
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
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264+P265, P271, P280, P284, P303+P361+P353, P304+P340, P305+P351+P338, P337+P317, P342+P316, P370+P378, P403, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 02-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/8870
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993C 3 / PGIII
- hs_code
- 2918300090
- risk_code
- 10-36-43
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- hazard_code
- Xi
- safety_code
- 26-36/37
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
Chemistry & industry
Applications
Uses2-Oxobutanoic Acid Methyl Ester was found as a volatile constituent of curuba fruit and was screened for potential biological activity.
UsesMethyl 2-oxobutanoate can be used as a starting material:To synthesize indole derivatives via Fischer indolization of arylhydrazines using propylphosphonic anhydride.In the synthesis of ()-picrotoxinin, a natural product and neurotoxic sesquiterpenoid.To prepare the core structure of phalarine, a natural product found in perennial grass.
Related reactions
21 records
Compound notes
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