Consensus flow list

Identity

Type
Neutral molecule
CAS
93-08-3
EC
202-216-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for 2-Acetylnaphthalene

Alternative labels

21

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string XSAYZAUNJMRRIR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3
IUPAC name chemrof:IUPAC_name 2-Acetylnaphthalene
Molecular formula chemrof:molecular_formula C12H10O
Molecular mass chemrof:molecular_mass 170.211
Monoisotopic mass chemrof:monoisotopic_mass 170.07316, 170.073165
SMILES string chemrof:smiles_string CC(=O)c1ccc2ccccc2c1

Known URLs

18

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
beilstein beilstein:744965 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=93-08-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52364 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.016 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.014.178 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2041389 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=7658 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183700 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/methyl-beta-naphthyl-ketone enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/21D49LOP2T enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0032412 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.840A enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=45502 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7122 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/22040063 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23284438 enrich_references.chebi_xrefs
reaxys reaxys:774965 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27123397 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
12c4c8e0-46c6-4910-9c40-f0c5202ca836 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
4cd69006-ae67-4327-8319-460122f29499 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
64b12041-cb73-44e5-9523-09740c346935 Environmental → Air → Indoor EF 3.1 kg 4
f26c7908-5ca3-4af1-9d4b-37670b6e4523 Environmental → Air → Long-term EF 3.1 kg 0
0b06b8ca-4706-4963-afdb-4ec9142db0f9 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
58e65193-8988-45a4-9ecb-959f3d461e2b Environmental → Air → Unknown EF 3.1 kg 4
5b98dfff-3da0-4d37-b52f-2d757f9c24b5 Environmental → Ground → Agricultural EF 3.1 kg 4
10a84520-46f2-4e2d-8f4d-73bb63bf49e8 Environmental → Ground → Non-agricultural EF 3.1 kg 4
6bf4762b-0acc-43fd-9d10-b165a2e2e198 Environmental → Ground → Unknown EF 3.1 kg 4
d0fd57de-423f-433a-b806-28a73313f782 Environmental → Water → Long-term EF 3.1 kg 0
b68763f8-f3f6-4174-a15e-bc873877d19d Environmental → Water → Ocean EF 3.1 kg 4
9bd014b5-7bca-4c3e-b838-fde12ce56325 Environmental → Water → Surface water EF 3.1 kg 4
ad9ad123-f203-4db9-afca-64819906b97e 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-371dfffab6e4aebd",
  "prefLabel": [
    {
      "@value": "2-Acetylnaphthalene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:93-08-3",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-(2-Naphthalenyl)ethanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:93-08-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=93-08-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-(2-Naphthyl)ethan-1-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:93-08-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=93-08-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-(2-Naphthyl)ethanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:93-08-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=93-08-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-(Naphthalen-2-yl) ethan-1-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:93-08-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=93-08-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-(naphthalen-2-yl)ethanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_52364"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1-(Naphthalen-3-yl)ethanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:93-08-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=93-08-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2'-acetonaphthone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "2-Acetonaphthalene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:93-08-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=93-08-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Acetonaphthone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_52364"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Naphthyl methyl ketone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_52364"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2′-Acetonaphthone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=93-08-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "beta-acetonaphthalene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "beta-acetonaphthone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_52364"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Ethanone, 1-(2-naphthalenyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=93-08-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methyl 2-naphthyl ketone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_52364"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Methyl beta-naphthyl ketone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_52364"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Methyl β-naphthyl ketone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=93-08-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Oranger crystals",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=93-08-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "β-Acetonaphthone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=93-08-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "β-Acetylnaphthalene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "β-Naphthyl methyl ketone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C12H10O"
      ],
      "attested_by": {
        "C12H10O": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)c1ccc2ccccc2c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
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      ],
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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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",
      "@value": [
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      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
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      ],
      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "XSAYZAUNJMRRIR-UHFFFAOYSA-N"
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "@value": [
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      ],
      "attested_by": {
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      },
      "rdfs:label": "Molecular mass",
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      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      "@value": [
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      ],
      "attested_by": {
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        "170.073165": [
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      },
      "rdfs:label": "Monoisotopic mass",
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        {
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        },
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          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
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      ],
      "attested_by": {
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      },
      "rdfs:label": "Elemental charge",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
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