Consensus flow list

Identity

Type
Neutral molecule
CAS
123-42-2
EC
204-626-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Diacetone alcohol

Alternative labels

18

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string SWXVUIWOUIDPGS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
IUPAC name chemrof:IUPAC_name Diacetone alcohol
Molecular formula chemrof:molecular_formula C6H12O2
Molecular mass chemrof:molecular_mass 116.16
Monoisotopic mass chemrof:monoisotopic_mass 116.08373
SMILES string chemrof:smiles_string CC(=O)CC(C)(C)O

Known URLs

23

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=123-42-2 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/SA8ADAE0.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55381 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.207 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0647 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6024917 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9005 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3182048 enrich_references.pubchem_identifier_url
glycosmos.org https://glycosmos.org/glycans/show/G69178UR enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Q7WP157PTD enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031511 enrich_references.chebi_xrefs
hts.usitc.gov https://hts.usitc.gov/search?query=2914.40.10.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.540I enrich_references.pubchem_identifier_url
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA12000071 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=5471 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/31256 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1148 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/16718565 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18155147 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24227491 enrich_references.chebi_xrefs
reaxys reaxys:1740440 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q421486 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Diacetone_alcohol enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
f215987c-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 5
fe0acd60-3ddc-11dd-9fe0-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 5
6c108c0e-18b8-40e5-b3de-0392abe42d95 Environmental → Air → Indoor EF 3.1 kg 4
fe0acd60-3ddc-11dd-9fdf-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 1
fe0acd60-3ddc-11dd-9fe1-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 5
fe0acd60-3ddc-11dd-9fde-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 5
f215987a-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Agricultural EF 3.1 kg 4
f215987d-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Non-agricultural EF 3.1 kg 4
041f35d1-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Unknown EF 3.1 kg 4
041f35d3-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Long-term EF 3.1 kg 0
041f35d0-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Ocean EF 3.1 kg 4
f215987b-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Surface water EF 3.1 kg 4
041f35d2-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-963da103acee93b4",
  "prefLabel": [
    {
      "@value": "Diacetone alcohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "CAS:123-42-2",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Hydroxy-2-methyl-4-pentanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=123-42-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Methyl-2-pentanol-4-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Methyl-4-oxo-2-pentanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Methyl-4-oxopentan-2-ol",
      "@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=123-42-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Pentanone, 4-hydroxy-4-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=123-42-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Hydroxy-2-keto-4-methylpentane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "4-Hydroxy-4-methyl-2-oxopentane",
      "@language": "en",
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      "provenance": {
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      }
    },
    {
      "@value": "4-Hydroxy-4-methyl-2-pentanone",
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      "provenance": {
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      }
    },
    {
      "@value": "4-hydroxy-4-methylpentan-2-one",
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        "prov:wasDerivedFrom": "original name retained as altLabel"
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    },
    {
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          "https://commonchemistry.cas.org/detail?cas_rn=123-42-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetonyldimethylcarbinol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Diacetonalkohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Diacetone-alcool",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Diacetonyl alcohol",
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      }
    },
    {
      "@value": "Diketone alcohol",
      "@language": "en",
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dimethyl acetonyl carbinol",
      "@language": "en",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "Pyranton A",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tyranton",
      "@language": "en",
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      "provenance": {
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  ],
  "properties": {
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      },
      "rdfs:label": "Molecular formula",
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      "rdfs:label": "SMILES",
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      "provenance": [
        {
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    },
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    },
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  },
  "references": [
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    },
    {
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