Brightway Flows 1.0
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Isophorone diisocyanate

fo-28f415ff29fd221c

Identity

Type
Neutral molecule
CAS
4098-71-9
EC
223-861-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Isophorone diisocyanate

Alternative labels

17

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string NIMLQBUJDJZYEJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3
IUPAC name chemrof:IUPAC_name Isophorone diisocyanate
Molecular formula chemrof:molecular_formula C12H18N2O2
Molecular mass chemrof:molecular_mass 222.288
Monoisotopic mass chemrof:monoisotopic_mass 222.136828, 222.13683
SMILES string chemrof:smiles_string CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1

Known URLs

28

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=4098-71-9 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=53880-05-0 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=53895-31-1 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=53895-32-2 enrich_references.pubchem_identifier_url
cdc.gov https://www.cdc.gov/niosh-rtecs/NQ8EF990.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53214 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.021.692 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0499 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0023826 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1509442 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/43B0856528 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0253670 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J53.651B enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=58591 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/169132 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2290 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/1447476 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19851844 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20817708 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22237013 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23218325 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23394610 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23484438 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23548862 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23564646 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23648023 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q415415 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Isophorone_diisocyanate enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
91506a34-702f-4969-84ef-78facfbd2818 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
3987792d-e2b2-4abb-8805-706478ee7807 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
9d371d8e-a2b3-4c0d-8e87-35687b745bbc Environmental → Air → Indoor EF 3.1 kg 4
cda31baf-379b-41ac-8793-82eec0a441b0 Environmental → Air → Long-term EF 3.1 kg 0
427e3262-573e-4733-a358-7d1c7e2b6e8e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
e9b4cb57-15ad-4b5a-9b98-6d7ad3748381 Environmental → Air → Unknown EF 3.1 kg 4
92167792-e04a-46da-9ed3-78b59c743d88 Environmental → Ground → Agricultural EF 3.1 kg 4
c7be881e-3df2-42b5-927a-4ffa6adf4c05 Environmental → Ground → Non-agricultural EF 3.1 kg 4
7a2289b7-54ff-4193-98a3-52c787cc6d0e Environmental → Ground → Unknown EF 3.1 kg 4
299e55cd-efb8-4345-a176-b96e67601150 Environmental → Water → Long-term EF 3.1 kg 0
bb8654f8-e98e-4598-88e2-70e85312d37d Environmental → Water → Ocean EF 3.1 kg 4
79467731-4348-4602-aa0d-f65946ed9f34 Environmental → Water → Surface water EF 3.1 kg 4
5a430a5c-ad7a-4fa2-aab7-cb14a1af0b74 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-28f415ff29fd221c",
  "prefLabel": [
    {
      "@value": "Isophorone diisocyanate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,3,3-Trimethyl-1-(isocyanatomethyl)-5-isocyanatocyclohexane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-(Isocyanatomethyl)-5-isocyanato-1,3,3-trimethylcyclohexane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Isocyanato-3,3,5-trimethyl-5-(isocyanatomethyl)cyclohexane",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Isocyanato-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexane",
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        ],
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      }
    },
    {
      "@value": "1-Isocyanatomethyl-3-isocyanato-1,5,5-trimethylcyclohexane",
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        ],
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      }
    },
    {
      "@value": "3,3,5-Trimethyl-5-(isocyanatomethyl)cyclohexyl isocyanate",
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      }
    },
    {
      "@value": "3-(Isocyanatomethyl)-3,5,5-trimethylcyclohexyl isocyanate",
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        ],
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      }
    },
    {
      "@value": "3-isocyanatomethyl-3,5,5-trimethylcyclohexyl Isocyanate",
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      }
    },
    {
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      }
    },
    {
      "@value": "5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane",
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      }
    },
    {
      "@value": "Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-",
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    {
      "@value": "IPDI",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester",
      "@language": "en",
      "@lang": "en",
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        ],
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      }
    },
    {
      "@value": "Isophorone diamine diisocyanate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "PDI",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isophorondiisocyanate",
      "@language": "en",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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  ],
  "properties": {
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    },
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