Consensus flow list

Identity

Type
Neutral molecule
CAS
78-83-1
EC
201-148-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Isobutanol

Alternative labels

17

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
IUPAC name chemrof:IUPAC_name Isobutanol
Molecular formula chemrof:molecular_formula C4H10O
Molecular mass chemrof:molecular_mass 74.123
Monoisotopic mass chemrof:monoisotopic_mass 74.07316, 74.073165
SMILES string chemrof:smiles_string CC(C)CO

Known URLs

26

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=78-83-1 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/NP92DDA8.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:46645 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.044 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0113 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0021759 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5708 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL269630 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/isobutyl-alcohol enrich_references.pubchem_identifier_url
gmelin gmelin:49282 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/56F9Z98TEM enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0006006 enrich_references.chebi_xrefs
hts.usitc.gov https://hts.usitc.gov/search?query=2905.14.50.10 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.831B enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C14710 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C14710 enrich_references.pubchem_identifier_url
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA05000100 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=3190 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6560 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1212 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/24305546 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24430208 enrich_references.chebi_xrefs
reaxys reaxys:1730878 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q151797 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Isobutanol enrich_references.chebi_xrefs
ymdb ymdb:YMDB00573 enrich_references.chebi_xrefs

Elementary flows

15
Flow Context Source Unit CFs
e2faddc1-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 5
fe0acd60-3ddc-11dd-a432-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 5
8b75eb89-0beb-4a90-8f6b-ac8d802eb06a Environmental → Air → Indoor EF 3.1 kg 4
08a91e70-3ddc-11dd-95a5-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 1
fe0acd60-3ddc-11dd-a433-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 5
08a91e70-3ddc-11dd-95a4-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 5
08a91e70-3ddc-11dd-95a2-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 4
fe0acd60-3ddc-11dd-a437-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 4
08a91e70-3ddc-11dd-95a3-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 4
fe0acd60-3ddc-11dd-a435-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a438-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 4
09f79693be0bd5eaaa336084e2bd56fcd47b3600 Environmental → Water → River bafu algorithm addition kg 0
fe0acd60-3ddc-11dd-a434-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 4
ac4e757e83d1d893ed31fd19dd099047cf23c494 Environmental → Water → Unconfined aquifer ecoinvent algorithm addition kg 0
fe0acd60-3ddc-11dd-a436-0050c2490048 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-49632fc7a25e7d7b",
  "prefLabel": [
    {
      "@value": "Isobutanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-Hydroxy-2-methylpropane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=78-83-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Hydroxymethylpropane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1-Isobutanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78-83-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Methyl-2-propanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78-83-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Propanol, 2-methyl-",
      "@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=78-83-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Methyl-1-propanol",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-methylpropan-1-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-methylpropanol",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Methylpropyl alcohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "i-Butanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "i-Butyl alcohol",
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      "provenance": {
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      }
    },
    {
      "@value": "iso-butyl alcohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "iso-C4H9OH",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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      }
    },
    {
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Isobutylalkohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "Isopropyl carbinol",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "isopropylcarbinol",
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  ],
  "properties": {
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        "C4H10O"
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      "attested_by": {
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        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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    },
    "https://w3id.org/chemrof/smiles_string": {
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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    },
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    },
    "https://w3id.org/chemrof/elemental_charge": {
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      "attested_by": {
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    },
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      "provenance": {
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  },
  "references": [
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        "prov:wasDerivedFrom": "chebi.xrefs_urls"
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