Tridecan-2-one
fo-b23467779224a118
Identity
- Type
- Neutral molecule
- CAS
- 593-08-8
- EC
- 209-784-0
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
6- 2-Tridecanone
- Hendecyl methyl ketone
- Methyl n-undecyl ketone
- methyl undecyl ketone
- tridecanone
- Tridecanone-2
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | CYIFVRUOHKNECG-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3 |
| IUPAC name chemrof:IUPAC_name | Tridecan-2-one |
| Molecular formula chemrof:molecular_formula | C13H26O |
| Molecular mass chemrof:molecular_mass | 198.35 |
| Monoisotopic mass chemrof:monoisotopic_mass | 198.198365, 198.19837 |
| SMILES string chemrof:smiles_string | CCCCCCCCCCCC(C)=O |
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 |
|---|---|---|
| bpdb | bpdb:2981 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=593-08-8 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77928 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.008.896 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID4022070 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=14763 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL480097 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/2-tridecanone | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5Q35VHX26K | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0034148 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J94.924H | enrich_references.pubchem_identifier_url |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMFA12000058 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=5464 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=CPD-7901 | enrich_references.chebi_xrefs |
| patent | patent:WO2012018250 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/11622 | enrich_references.pubchem_compound |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/23374049 | enrich_references.chebi_xrefs |
| reaxys | reaxys:1757402 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q27147536 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 5bd6c83c-156f-4bfa-b53b-68e71f208cff | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 6ef6ea25-4b6d-4968-a4c5-ab2c8c0074e3 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| e094e13c-8cec-4e2f-a91b-e668f9a9f3b4 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 07bc460c-20e9-44cb-abb6-24f1c77d8eb1 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| bce75375-e182-4f76-9c1c-7d909227aabe | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| a4c2f0ae-deec-4a66-a941-1c9111d249ba | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 00fec42f-ebaa-4bfc-85d2-e381c1adaf04 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 2001de89-7df0-4943-9c5e-e410b8384390 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| da93b489-0618-4e03-b2df-a2b6e81dacd6 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| b9026f54-0e06-4d80-a837-4a92a4f69bc2 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| e64eebc8-7e7c-41e3-9f47-1ba7fe8206e5 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 3e3d5409-12be-47d0-b5df-82c131172699 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 1f09007b-356a-4328-a863-fdd51db1050c | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
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],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "reaxys:1757402",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "00fec42f-ebaa-4bfc-85d2-e381c1adaf04",
"seed_source": "EF 3.1",
"semantic_typing": {
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"reason": "",
"types": [
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],
"provenance": {
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"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
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"@value": [
"593-08-8"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=593-08-8"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
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}
],
"provenance": {
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],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"209-784-0"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=209-784-0"
],
"provenance": {
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"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 tridecane in which the methylene hydrogens at position 2 are replaced by an oxo group.",
"@language": "en",
"provenance": {
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],
"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