Methyl 3-oxobutanoate
fo-4656d34767df9f9f
Identity
- Type
- Neutral molecule
- CAS
- 105-45-3
- EC
- 203-299-8
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
9- 3-Oxobutanoic acid methyl ester
- 3-Oxobutyric acid methyl ester
- Acetoacetate methyl ester
- Acetoacetic acid, methyl ester
- Butanoic acid, 3-oxo-, methyl ester
- Methyl 2-acetoacetate
- Methyl 3-oxobutyrate
- Methyl acetoacetate
- Methyl acetylacetate
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | WRQNANDWMGAFTP-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3 |
| IUPAC name chemrof:IUPAC_name | Methyl 3-oxobutanoate |
| Molecular formula chemrof:molecular_formula | C5H8O3 |
| Molecular mass chemrof:molecular_mass | 116.116 |
| Monoisotopic mass chemrof:monoisotopic_mass | 116.04734, 116.047344 |
| SMILES string chemrof:smiles_string | COC(=O)CC(C)=O |
Known URLs
17Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=105-45-3 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:166454 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.003.000 | enrich_references.pubchem_identifier_url |
| chemicalsafety.ilo.org | https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1086 | enrich_references.pubchem_identifier_url |
| ChemSpider | https://www.chemspider.com/Chemical-Structure.13874867.html | enrich_references.chebi_xrefs |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID9026716 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3186053 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/CW4I82QAX1 | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0000310 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J45.957G | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C02233 | enrich_references.chebi_xrefs |
| LIPID MAPS | https://www.lipidmaps.org/databases/lmsd/LMFA01060005 | enrich_references.chebi_xrefs |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37198 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/7757 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#1993 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q424860 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Methyl_acetoacetate | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 7f8f6243-0e8b-4a8f-b037-5de08f3e5ead | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| e956076b-6924-4f02-9684-d5413e17b6f5 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 39d97188-1397-473c-84ec-68d317b9633a | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 9f83ce9a-deeb-4e64-86d5-2d6d91da77fa | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 5a8dd6a2-e836-4b1e-b542-a6f92266ea3e | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 060e682d-7762-4937-b358-9e2f2cdd209b | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 6b66b4bc-be50-4550-a866-ca08e17bf5ec | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 2457c031-a6d3-42c3-abe7-7e79ccc06416 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| a9a8ae07-012f-4849-a6ad-39c260249d04 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| df566bdb-0803-46c6-afe0-6c5ba77f71a7 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 28aa6360-13e8-4850-a19d-c438fbe81929 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 6588021e-0e9b-4c4b-8099-95a1122ea9fd | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 7365bd76-bf37-456e-b82f-9374f905e4b7 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
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}Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works