Methyl Isobutyrate
fo-48e61fd300042107
Identity
- Type
- Neutral molecule
- CAS
- 547-63-7
- EC
- 208-929-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 53 across every transformer
Structure
Alternative labels
7- 2-Methylpropanoic acid methyl ester
- 2-Methylpropionic acid methyl ester
- Isobutyric acid, methyl ester
- Methyl 2,2-dimethylacetate
- methyl 2-methylpropanoate
- Methyl 2-methylpropionate
- Propanoic acid, 2-methyl-, methyl ester
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | BHIWKHZACMWKOJ-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3 |
| IUPAC name chemrof:IUPAC_name | Methyl Isobutyrate |
| Molecular formula chemrof:molecular_formula | C5H10O2 |
| Molecular mass chemrof:molecular_mass | 102.133 |
| Monoisotopic mass chemrof:monoisotopic_mass | 102.06808 |
| SMILES string chemrof:smiles_string | COC(=O)C(C)C |
Known URLs
19Where 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=26161-42-2 | enrich_references.pubchem_identifier_url |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=547-63-7 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73689 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.008.118 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.354.436 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID5060275 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=126780 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/methyl-isobutyrate | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/EM286QL922 | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0031249 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J24.699I | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=44781 | enrich_references.pubchem_identifier_url |
| patent | patent:EP0101719 | enrich_references.chebi_xrefs |
| patent | patent:WO8302940 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/11039 | enrich_references.pubchem_compound |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/19746921 | enrich_references.chebi_xrefs |
| reaxys | reaxys:1740720 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q27143856 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Methyl_isobutyrate | enrich_references.pubchem_identifier_url |
Elementary flows
12| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 0d7a13e8-6556-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-a99d-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-a99c-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-a99e-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-a99b-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 0 |
| 0d7a13e6-6556-11dd-ad8b-0800200c9a66 | Environmental → Ground → Agricultural | EF 3.1 | kg | 0 |
| 0d7a13e9-6556-11dd-ad8b-0800200c9a66 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 0 |
| 0d7a13eb-6556-11dd-ad8b-0800200c9a66 | Environmental → Ground → Unknown | EF 3.1 | kg | 0 |
| 0d7a13ed-6556-11dd-ad8b-0800200c9a66 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 0d7a13ea-6556-11dd-ad8b-0800200c9a66 | Environmental → Water → Ocean | EF 3.1 | kg | 0 |
| 0d7a13e7-6556-11dd-ad8b-0800200c9a66 | Environmental → Water → Surface water | EF 3.1 | kg | 0 |
| 0d7a13ec-6556-11dd-ad8b-0800200c9a66 | Environmental → Water → Unknown | EF 3.1 | kg | 0 |
History
Everything that changed this substance (53 changes)
Full record
Flow object JSON
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],
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}
},
{
"@id": "reaxys:1740720",
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],
"created_from": {
"resolver": "hybrid_name_cas_v1",
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"reason": "",
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],
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}
}
},
"classifications": {
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"@value": [
"547-63-7"
],
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],
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],
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},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"http://www.w3.org/2004/02/skos/core#definition": [
{
"@value": "The fatty acid methyl ester of isobutyric acid.",
"@language": "en",
"provenance": {
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"@type": [
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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