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Undecan-2-one

fo-46ecc4b5ebc76de5

Identity

Type
Neutral molecule
CAS
112-12-9
EC
203-937-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Undecan-2-one

What it is used for

2

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
pesticide CHEBI:25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. ChEBI
rodenticide CHEBI:33288 A substance used to destroy rodent pests. ChEBI

Alternative labels

10

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string KYWIYKKSMDLRDC-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
IUPAC name chemrof:IUPAC_name Undecan-2-one
Molecular formula chemrof:molecular_formula C11H22O
Molecular mass chemrof:molecular_mass 170.296
Monoisotopic mass chemrof:monoisotopic_mass 170.167065, 170.16707
SMILES string chemrof:smiles_string CCCCCCCCCC(C)=O

Known URLs

32

Where 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=112-12-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17700 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.579 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2021943 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB08688 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB08688 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=4028 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1236582 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/2-undecanone enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/YV5DSO8CY9 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0033713 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.119E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C01875 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C01875 enrich_references.pubchem_identifier_url
knapsack knapsack:C00030758 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA12000002 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA12000002 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=5408 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=2-UNDECANONE enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:UOC enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1236582 enrich_references.pubchem_identifier_url
ppdb ppdb:1397 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8163 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=014153 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/17453350 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20931852 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21366058 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21738794 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23292923 enrich_references.chebi_xrefs
reaxys reaxys:1749573 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q2024187 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/2-Undecanone enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
c0d9f10e-3b36-4338-a054-c9ba78c86dba Environmental → Air → Aircraft cruise height EF 3.1 kg 4
1461267f-6013-4e6a-8290-a8a5898bbed3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
2e20f26f-3928-4316-8a87-d97089b9f1be Environmental → Air → Indoor EF 3.1 kg 4
d75229e7-a14a-4cc8-b8a0-3e68c4dc1e8f Environmental → Air → Long-term EF 3.1 kg 0
b5992880-dbf9-4fe9-b382-c3917f47a545 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
b7848c6b-bd0b-41b8-a73a-efdd4b0168ce Environmental → Air → Unknown EF 3.1 kg 4
6b21fee4-536a-424a-9ffb-4c04c6dfbd27 Environmental → Ground → Agricultural EF 3.1 kg 4
bd694af4-e65d-4e1a-96c4-56a024193182 Environmental → Ground → Non-agricultural EF 3.1 kg 4
b8a86649-6c0d-4189-8cee-dc9bd09d82cb Environmental → Ground → Unknown EF 3.1 kg 4
99980f14-bf21-43d5-a44c-61c8895b8002 Environmental → Water → Long-term EF 3.1 kg 0
7f674b37-c2e4-4dd5-b950-91b9082bff2f Environmental → Water → Ocean EF 3.1 kg 4
422a6278-7d11-4160-9e30-401e8a19b59a Environmental → Water → Surface water EF 3.1 kg 4
90f66036-cab0-4c3e-bbf3-927fbbb0abb8 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-46ecc4b5ebc76de5",
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  ],
  "altLabel": [
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    },
    {
      "@value": "Nonyl methyl ketone",
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