Brightway Flows 1.0
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3-Octanone

fo-5dfd588d986a4c47

Identity

Type
Neutral molecule
CAS
106-68-3
EC
203-423-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
60 across every transformer

Structure

Structure diagram for 3-Octanone

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
antifeedant CHEBI:22583 A substance that prevents pests from feeding. ChEBI
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

Alternative labels

11

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string RHLVCLIPMVJYKS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
IUPAC name chemrof:IUPAC_name 3-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 CCCCCC(=O)CC

Known URLs

50

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
agr agr:IND20372171 enrich_references.chebi_xrefs
agr agr:IND44562988 enrich_references.chebi_xrefs
agr agr:IND92053572 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=106-68-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80946 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.113 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3041954 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=60161 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2269087 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/3-octanone enrich_references.pubchem_identifier_url
foodb.food foodb.food:FDB005050 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/79173B4107 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031295 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.245J enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C17145 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C17145 enrich_references.pubchem_identifier_url
knapsack knapsack:C00034765 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA12000055 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA12000055 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=5461 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/246728 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2271 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/1139896 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/13633437 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21970810 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24421258 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24634568 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25103776 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25174554 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25524148 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25767084 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26017013 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26372442 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26563202 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26567951 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26593566 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27593501 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27748984 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27829300 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28074245 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28232862 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28490051 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28717894 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28901104 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31238146 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/36652525 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/77899 enrich_references.chebi_xrefs
reaxys reaxys:1700021 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q18349104 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/3-Octanone enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
9e41d041-914e-4395-8564-ada97e458d41 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
81ed5291-d4a5-44ee-9672-df2545658c01 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
bcdf7512-6c22-42be-a10c-239d6c197618 Environmental → Air → Indoor EF 3.1 kg 2
47fe8187-f569-4e8a-9099-cce86eafc062 Environmental → Air → Long-term EF 3.1 kg 0
d32eb168-1343-4575-b2e4-3a056120dac4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
31e0f990-6527-49b1-b29c-dd960366abfa Environmental → Air → Unknown EF 3.1 kg 2
91caf248-d038-4b84-b2bd-e793a1ff5651 Environmental → Ground → Agricultural EF 3.1 kg 2
9d8ddd37-b472-4de7-8aea-d8d940a95196 Environmental → Ground → Non-agricultural EF 3.1 kg 2
ea57e464-f0f3-415a-83e5-29b2eef3dd92 Environmental → Ground → Unknown EF 3.1 kg 2
8d70fd45-ec4d-4832-833e-b01e2b34f491 Environmental → Water → Long-term EF 3.1 kg 0
bfd11cfb-648c-48fd-a625-8ae010f6866e Environmental → Water → Ocean EF 3.1 kg 2
befd067c-24f6-4bcc-9d85-114765f69a3c Environmental → Water → Surface water EF 3.1 kg 2
10a3f317-aa98-4861-a85d-7c142b6458fb Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (60 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-5dfd588d986a4c47",
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    {
      "@value": "3-Octanone",
      "@language": "en",
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        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
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  "altLabel": [
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      "@value": "3-Octanal",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Oxooctane",
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    },
    {
      "@value": "Amyl ethyl ketone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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      }
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    {
      "@value": "EAK",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Ethyl amyl ketone",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "Ethyl n-amyl ketone",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Ethyl n-pentyl ketone",
      "@language": "en",
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      }
    },
    {
      "@value": "Ethyl pentyl ketone",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "n-Amyl ethyl ketone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "n-Octanone-3",
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      }
    },
    {
      "@value": "Octan-3-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
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  "properties": {
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        },
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    },
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      "attested_by": {
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    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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    },
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      "@value": [
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        "prov:wasDerivedFrom": "chebi.basic_property_values.charge"
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
        "3-Octanone": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
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    },
    {
      "@id": "foodb.food:FDB005050",
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        "prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
      }
    }
  ]
}

Something wrong here?

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

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