Basic information
- CAS
20577-61-1- Standard SMILES
COC(=O)C(=O)CC(C)=O- InChIKey
OMHOEQINEXASKE-UHFFFAOYSA-N- Molecular formula
- C6H8O4
- Average molar mass
- 144.12 g/mol
- Monoisotopic mass
- 144.04225874
Names & identifiers
- Preferred name
- Methyl acetopyruvate
- IUPAC
- methyl 2,4-dioxopentanoate
- English name
- Methyl acetopyruvate
- Molecular formula
- C6H8O4
- Molecular weight
- 144.13
Names & synonyms
Methyl acetopyruvate20577-61-1Pentanoic acid, 2,4-dioxo-, methyl esterEINECS 243-891-3DTXSID50174583RefChem:817589DTXCID1097074243-891-3Methyl 2,4-dioxopentanoateMFCD00043638methyl acetylpyruvateCS-W009533
Show more names
Methy acetopyruvateAKOS B016258ART-CHEM-BB B016258TIMTEC-BB SBB004133Methylacetylpyruvate(SN-38 Intermediate)METHYL-2,4-OXOVALERATEMETHYL 2,4-DIOXOVALERATE
2,4-Dioxo-pentanoic acid methyl esterEN300-21748Methyl acetopyruvate, 97%F0001-0730AMY3225Methyl2,4-DioxopentanoateA814715SCHEMBL351192
Database identifiers
- CAS
20577-61-1- PubChem CID
- 88600
- DTXSID
DTXSID50174583- EC Number
- 243-891-3
- Nikkaji
- J62.813A
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Melting point
- 60 · 60-65 °C
- Boiling point
- 195 ℃ · 195℃
- Density
- 1.15 · 1.150
- Flash point
- 76 ℃ · 76℃
- storage temp.
- 2 · 2-8°C
- pka
- 6.79 · 6.79±0.46(Predicted)
- form
- solid
- color
- Yellow
- InChI
- InChI=1S/C6H8O4/c1-4(7)3-5(8)6(9)10-2/h3H2,1-2H3
- InChIKey
- OMHOEQINEXASKE-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C(=O)CC(=O)C
- CAS DataBase Reference
- 20577 · 20577-61-1(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 305 · P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- F,Xi
- Risk Statements
- 36 · 36
- Safety Statements
- 24 · 24/25-26
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29183000 · 29183000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 · Eye Irrit. 2
Safety & regulation
GHS classification
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: Pentanoic acid, 2,4-dioxo-, methyl ester
Hazard Classes and CategoriesEye Irrit. 2A (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29183000
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- F,Xi
- safety_code
- 24/25-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
UsesMETHYL ACETOPYRUVATE is an intermediate of sulfamethoxazole.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Related reactions
7 records
Compound notes
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