2-Octanone
fo-865fc8467f823145
Identity
- Type
- Neutral molecule
- CAS
- 111-13-7
- EC
- 203-837-1
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 59 across every transformer
Structure
Alternative labels
6- 2-Oxooctane
- Hexyl methyl ketone
- Methyl hexyl ketone
- Methyl n-hexyl ketone
- n-hexyl methyl ketone
- Octan-2-one
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | ZPVFWPFBNIEHGJ-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3 |
| IUPAC name chemrof:IUPAC_name | 2-Octanone |
| Molecular formula chemrof:molecular_formula | C8H16O |
| Molecular mass chemrof:molecular_mass | 128.215 |
| Monoisotopic mass chemrof:monoisotopic_mass | 128.120115, 128.12012 |
| SMILES string chemrof:smiles_string | CCCCCCC(C)=O |
Known URLs
18Where 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=111-13-7 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87434 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.003.489 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID4021927 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3712 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5936 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL18549 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/2-octanone | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/J2G84H29AF | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0031294 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.984D | enrich_references.pubchem_identifier_url |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMFA12000054 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=5460 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/8093 | enrich_references.pubchem_compound |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/25808206 | enrich_references.chebi_xrefs |
| reaxys | reaxys:635843 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q18611679 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/2-Octanone | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| c6d927c5-3358-4683-b222-cca8ce0ad0b7 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| e55955eb-966a-4054-b858-3b36898fe805 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| eca6e43f-6fd5-4904-a51b-e63bbcd9c3f7 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| cd6d5ff7-0a6f-4ad3-9f62-55c1c6f36d31 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| e3b2cdab-d494-4f09-bcd1-ce3f5febbd16 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 851fde5a-e855-4af0-8c93-0bb558bf1fcc | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 4e5c5115-6f39-42d0-b1e0-ad4889390003 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| cf4fb01c-3780-4114-8176-4ca45eebb006 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 9ee9fd1b-4ed6-4f12-a5f1-f91d1e8a89e3 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 32fa6526-c15d-4cf6-98fc-fa3043ea2cfc | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 1e45ab40-04d3-478a-bf60-f88e9fb3404a | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| e347f29c-dbb0-4f91-a089-8d57c655ea0a | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 319b5aa8-4a04-4ee0-809d-06abe1db00cd | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (59 changes)
Full record
Flow object JSON
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"http://purl.obolibrary.org/obo/CHEBI_87434"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "1e45ab40-04d3-478a-bf60-f88e9fb3404a",
"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": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"111-13-7"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=111-13-7"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=111-13-7"
}
],
"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": [
"203-837-1"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=203-837-1"
],
"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,
"http://www.w3.org/2004/02/skos/core#definition": [
{
"@value": "A methyl ketone that is octane substituted by an oxo group at position 2.",
"@language": "en",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_definition",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_87434"
],
"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