Isoamyl isobutyrate
fo-fb4ad54864030a31
Identity
- Type
- Neutral molecule
- CAS
- 2050-01-3
- EC
- 218-078-1
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
10- 3-Methyl-1-butyl isobutyrate
- 3-methylbutyl 2-methylpropanoate
- 3-Methylbutyl isobutyrate
- isoamyl 2-methylpropanoate
- Isoamyl isobutanoate
- Isobutyric acid, isopentyl ester
- isopentyl 2-methylpropanoate
- Isopentyl alcohol, isobutyrate
- Isopentyl Isobutyrate
- Propanoic acid, 2-methyl-, 3-methylbutyl ester
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | VFTGLSWXJMRZNB-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3 |
| IUPAC name chemrof:IUPAC_name | Isoamyl isobutyrate |
| Molecular formula chemrof:molecular_formula | C9H18O2 |
| Molecular mass chemrof:molecular_mass | 158.241 |
| Monoisotopic mass chemrof:monoisotopic_mass | 158.13068 |
| SMILES string chemrof:smiles_string | CC(C)CCOC(=O)C(C)C |
Known URLs
14Where 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=2050-01-3 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87537 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.016.436 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID0062131 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/3-methylbutyl-2-methylpropanoate | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/RF0ZT103EG | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0036234 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.793K | enrich_references.pubchem_identifier_url |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMFA07010572 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=4217 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/519786 | enrich_references.pubchem_compound |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/17633428 | enrich_references.chebi_xrefs |
| reaxys | reaxys:1752226 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q27159709 | enrich_references.pubchem_identifier_url |
Elementary flows
12| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 1f30fd78-6556-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-95a0-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-959f-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-95a1-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-959e-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 0 |
| 1f30fd75-6556-11dd-ad8b-0800200c9a66 | Environmental → Ground → Agricultural | EF 3.1 | kg | 0 |
| 1f30fd79-6556-11dd-ad8b-0800200c9a66 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 0 |
| 1f312450-6556-11dd-ad8b-0800200c9a66 | Environmental → Ground → Unknown | EF 3.1 | kg | 0 |
| 1f312452-6556-11dd-ad8b-0800200c9a66 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 1f30fd7a-6556-11dd-ad8b-0800200c9a66 | Environmental → Water → Ocean | EF 3.1 | kg | 0 |
| 1f30fd76-6556-11dd-ad8b-0800200c9a66 | Environmental → Water → Surface water | EF 3.1 | kg | 0 |
| 1f312451-6556-11dd-ad8b-0800200c9a66 | Environmental → Water → Unknown | EF 3.1 | kg | 0 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
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"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "brightway-flows",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"2050-01-3"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=2050-01-3"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=2050-01-3"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"218-078-1"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=218-078-1"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"http://www.w3.org/2004/02/skos/core#definition": [
{
"@value": "A fatty acid ester obtained by the formal condensation of isoamylol with isobutyric acid.",
"@language": "en",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_definition",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_87537"
],
"prov:wasDerivedFrom": "chebi.definition"
}
}
],
"@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