Brightway Flows 1.0
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Butyl acetate

fo-75974d0f165c36e4

Identity

Type
Neutral molecule
CAS
123-86-4
EC
204-658-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Butyl acetate

Alternative labels

16

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string DKPFZGUDAPQIHT-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
IUPAC name chemrof:IUPAC_name Butyl acetate
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 CCCCOC(C)=O

Known URLs

24

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:1741921 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=123-86-4 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/AF7026F0.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31328 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.236 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0399 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3021982 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9298 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL284391 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/butyl-acetate enrich_references.pubchem_identifier_url
gmelin gmelin:240398 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/464P5N1905 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031325 enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=2915.33.00.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.932G enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C12304 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C12304 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=44821 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:8JZ enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/31272 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1123 enrich_references.pubchem_identifier_url
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1362908 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q411073 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Butyl_acetate enrich_references.pubchem_identifier_url

Elementary flows

15
Flow Context Source Unit CFs
041f35d9-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 5
4d9a8790-3ddd-11dd-97e1-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 5
159042af-43f3-42b7-9cdb-53603ebafd79 Environmental → Air → Indoor EF 3.1 kg 4
4d9a8790-3ddd-11dd-97e0-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 1
4d9a8790-3ddd-11dd-97e2-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 5
4d9a8790-3ddd-11dd-97df-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 5
4d9a8790-3ddd-11dd-97dd-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 4
fe0acd60-3ddc-11dd-a71d-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 4
4d9a8790-3ddd-11dd-97de-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 4
4d9a8790-3ddd-11dd-97e4-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a71e-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 4
15a42e54044be1383c3484c28c02397cc1d83809 Environmental → Water → River bafu algorithm addition kg 0
4d9a8790-3ddd-11dd-97e3-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 4
46da1128714e73b157fa31381531c915e144abf1 Environmental → Water → Unconfined aquifer ecoinvent algorithm addition kg 0
4d9a8790-3ddd-11dd-97e5-0050c2490048 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-75974d0f165c36e4",
  "prefLabel": [
    {
      "@value": "Butyl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:123-86-4",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-acetoxybutane",
      "@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_31328"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1-butyl acetate",
      "@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_31328"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "acetate de butyle",
      "@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_31328"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "acetic acid n-butyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "acetic acid, butyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_31328"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "butyl ester of acetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "butyl ethanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Butylacetat",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Butylazetat",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "CH3COO(CH2)3CH3",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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      }
    },
    {
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      }
    },
    {
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      }
    },
    {
      "@value": "H 6D4051",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "n-butyl acetate",
      "@language": "en",
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    },
    {
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      }
    },
    {
      "@value": "N-butyl-acetate",
      "@language": "en",
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        "prov:wasDerivedFrom": "original name retained as altLabel"
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  "properties": {
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
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    },
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      "@value": [
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      "provenance": {
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      },
      "attested_by": {
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  },
  "references": [
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