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2,2,4(or 2,4,4)-trimethylhexane-1,6-diisocyanate

fo-5e7753f7a7dbed0d

Identity

Type
Neutral molecule
CAS
32052-51-0
EC
915-277-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2,2,4(or 2,4,4)-trimethylhexane-1,6-diisocyanate

Alternative labels

10

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ATOUXIOKEJWULN-UHFFFAOYSA-N, VZXPHDGHQXLXJC-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H18N2O2/c1-10(11(2,3)13-9-15)6-4-5-7-12-8-14/h10H,4-7H2,1-3H3
IUPAC name chemrof:IUPAC_name Isocyanic acid, trimethylhexamethylene ester
Molecular formula chemrof:molecular_formula C11H18N2O2
SMILES string chemrof:smiles_string CC(CCCCN=C=O)C(C)(C)N=C=O

Known URLs

8

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=32052-51-0 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.037.259 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0044602 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/X92D8F674P enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J27.138A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/61858 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2328 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q27293699 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
37751f41-6499-4c15-9433-4289bbf4276f Environmental → Air → Aircraft cruise height EF 3.1 kg 2
cb599691-7ee1-4a92-8e79-050a9b4c7110 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8c53751b-ece9-4566-b88e-72c633dbe6bf Environmental → Air → Indoor EF 3.1 kg 2
2ecefc66-881f-4da7-8fb6-3dd99199e4b4 Environmental → Air → Long-term EF 3.1 kg 0
301a620c-6d68-4a88-a294-b0b816cf32c4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ae37b77f-6282-4e69-8384-16ab8a292fda Environmental → Air → Unknown EF 3.1 kg 2
b84dafc9-e8a5-424c-941f-5379d29377b2 Environmental → Ground → Agricultural EF 3.1 kg 2
563d42b9-3f95-425a-8ebf-07c1e5f42955 Environmental → Ground → Non-agricultural EF 3.1 kg 2
1904aa76-6eff-4d67-861b-9d17b04c77a8 Environmental → Ground → Unknown EF 3.1 kg 2
ba64fdfc-f3c0-4c63-a775-a69f4e7933f8 Environmental → Water → Long-term EF 3.1 kg 0
26a08785-4e0a-48be-a5b6-fa0588f841c9 Environmental → Water → Ocean EF 3.1 kg 2
debf8570-837b-42d0-a60a-c1af0cc8c2cc Environmental → Water → Surface water EF 3.1 kg 2
4af61c3e-9999-4059-8a3c-8fc78a945225 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-5e7753f7a7dbed0d",
  "prefLabel": [
    {
      "@value": "2,2,4(or 2,4,4)-trimethylhexane-1,6-diisocyanate",
      "@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": "1,6-Diisocyanato-2,2,4(2,4,4)-trimethylhexane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=32052-51-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,6-Diisocyanato-2,2,4(or 2,4,4)-trimethylhexane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2(4),4-Trimethylhexane-1,6-diisocyaanate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2,4(2,4,4)-Trimethylhexyl-1,6-diisocyanate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    },
    {
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    },
    {
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      }
    },
    {
      "@value": "Hexane, 1,6-diisocyanato-2,2,4(or 2,4,4)-trimethyl-",
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    },
    {
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    {
      "@value": "TMDI",
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    },
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}

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