Brightway Flows 1.0
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Pinacolin

fo-cae485a48586063e

Identity

Type
Neutral molecule
CAS
75-97-8
EC
200-920-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Pinacolin

Alternative labels

12

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string PJGSXYOJTGTZAV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3
IUPAC name chemrof:IUPAC_name 1,1,1-trimethylacetone
Molecular formula chemrof:molecular_formula C6H12O
Molecular mass chemrof:molecular_mass 100.161
Monoisotopic mass chemrof:monoisotopic_mass 100.088815, 100.08882
SMILES string chemrof:smiles_string CC(=O)C(C)(C)C

Known URLs

20

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=75-97-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:197349 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.838 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5021752 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=935 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183565 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3U1AAG3528 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.165C enrich_references.pubchem_identifier_url
patent patent:CN101289376 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6416 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=017584 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/23202268 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28169536 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33356275 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/36080238 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/36964310 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/6313922 enrich_references.chebi_xrefs
reaxys reaxys:1209331 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q222983 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Pinacolone enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
e2fab69f-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 3
fe0acd60-3ddc-11dd-aa89-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 3
3787a240-ff65-4bd0-82dc-6fb74c355a83 Environmental → Air → Indoor EF 3.1 kg 2
fe0acd60-3ddc-11dd-aa88-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 1
fe0acd60-3ddc-11dd-aa8a-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 3
fe0acd60-3ddc-11dd-aa87-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 3
e2fab69d-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Agricultural EF 3.1 kg 2
e2fab6a0-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Non-agricultural EF 3.1 kg 2
e2fab6a2-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Unknown EF 3.1 kg 2
e2fab6a4-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Long-term EF 3.1 kg 0
e2fab6a1-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Ocean EF 3.1 kg 2
e2fab69e-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Surface water EF 3.1 kg 2
e2fab6a3-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-cae485a48586063e",
  "prefLabel": [
    {
      "@value": "Pinacolin",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
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  ],
  "altLabel": [
    {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,1-dimethylethyl methyl ketone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
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    },
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      "@value": "2-Butanone, 3,3-dimethyl-",
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        ],
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    },
    {
      "@value": "3,3-dimethyl-2-butanone",
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    },
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    },
    {
      "@value": "methyl tert-butyl ketone",
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    },
    {
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    },
    {
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}

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You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

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