Ethyl 2-methylpentanoate
fo-734946fba69900b5
Identity
- Type
- Neutral molecule
- CAS
- 39255-32-8
- EC
- 254-384-1
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
6- Applinate
- Ethyl 2-methyl Pentanoate
- Ethyl 2-methylvalerate
- Ethyl α-methylvalerate
- Manzanate
- Pentanoic acid, 2-methyl-, ethyl ester
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | HZPKNSYIDSNZKW-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C8H16O2/c1-4-6-7(3)8(9)10-5-2/h7H,4-6H2,1-3H3 |
| IUPAC name chemrof:IUPAC_name | Ethyl 2-methylpentanoate |
| Molecular formula chemrof:molecular_formula | C8H16O2 |
| Molecular mass chemrof:molecular_mass | 144.214 |
| Monoisotopic mass chemrof:monoisotopic_mass | 144.11503 |
| SMILES string chemrof:smiles_string | CCCC(C)C(=O)OCC |
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=39255-32-8 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:179947 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.049.422 | enrich_references.pubchem_identifier_url |
| ChemSpider | https://www.chemspider.com/Chemical-Structure.56627.html | enrich_references.chebi_xrefs |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID7047198 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3186172 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/ethyl-2-methylpentanoate | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/405SN8638D | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0031579 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J101.336J | enrich_references.pubchem_identifier_url |
| LIPID MAPS | https://www.lipidmaps.org/databases/lmsd/LMFA07010860 | enrich_references.chebi_xrefs |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMFA07010860 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=44968 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/62902 | enrich_references.pubchem_compound |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/2557367 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q6753428 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Manzanate | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 83451b63-b00e-4534-8712-6ddf80e3ea83 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 42ca7bec-03fa-4665-a60c-73046a331974 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| f927114d-3a00-446d-82ad-857a19523ca8 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 95b3f65c-c5cd-44d8-9092-3b05f15e6508 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| bcebf184-5921-4b01-b8c6-d0ebb6f90b7f | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| fb46d0d0-5a5a-41b9-9b75-5cfc303aa39a | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| f5a614d8-49de-4d48-b041-c51895cfcae0 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| e2177dec-5eff-432c-9239-31c92c0bb48f | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 65f3dce4-a19f-4f34-b89b-f0417f494316 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| caccfaa0-731e-4271-9bd1-722ed662bc93 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 52f0bf35-3c5e-44a8-956f-5e13306ab59b | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 011276db-6e7a-4c90-901f-eb47196171db | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 05426178-0ea0-4d39-8296-0c3664731bde | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
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"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"39255-32-8"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=39255-32-8"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=39255-32-8"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"254-384-1"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=254-384-1"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}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