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Pentanal Methylformylhydrazone

fo-e526a36209079d6b

Identity

Type
Neutral molecule
CAS
57590-20-2
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for Pentanal Methylformylhydrazone

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string IHTUGUQGWPOOJG-SOFGYWHQSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H14N2O/c1-3-4-5-6-8-9(2)7-10/h6-7H,3-5H2,1-2H3
IUPAC name chemrof:IUPAC_name Pentanal Methylformylhydrazone
Molecular formula chemrof:molecular_formula C7H14N2O
Molecular mass chemrof:molecular_mass 142.202
Monoisotopic mass chemrof:monoisotopic_mass 142.110613
SMILES string chemrof:smiles_string CCCCC=NN(C)C=O

Known URLs

7

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=57590-20-2 enrich_references.consensus_cas_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1021110 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/GB7VTW2V6L enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J69.676E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/42476 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/9570634 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q76404320 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
3e4d778a-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4d9a8790-3ddd-11dd-9640-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8d4f08d9-e57c-47b9-bf85-8d08b3698aa8 Environmental → Air → Indoor EF 3.1 kg 2
4d9a8790-3ddd-11dd-963f-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9641-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4d9a8790-3ddd-11dd-963e-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-963c-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-9645-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-963d-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-9643-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9646-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
4d9a8790-3ddd-11dd-9642-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
dadc7a307737830c80cae562c2a6cf5452ff607b Environmental → Water → Unconfined aquifer stepwise algorithm addition kg 0
4d9a8790-3ddd-11dd-9644-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-e526a36209079d6b",
  "prefLabel": [
    {
      "@value": "Pentanal Methylformylhydrazone",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
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    }
  ],
  "altLabel": [],
  "properties": {
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      "@value": [
        "C7H14N2O"
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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          "prov:hadPrimarySource": [
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        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "IHTUGUQGWPOOJG-SOFGYWHQSA-N"
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      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
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        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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        },
        {
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
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        "prov:hadPrimarySource": [
          "Pentanal Methylformylhydrazone"
        ]
      },
      "attested_by": {
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          "opsin_iupac"
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
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      ],
      "provenance": [
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          ]
        },
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        142.110613
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCC/C=N/N(C)C=O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC=NN(C)C=O"
          ]
        }
      ],
      "attested_by": {
        "142.110613": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J69.676E",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[57590-20-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=57590-20-2",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "57590-20-2"
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    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/GB7VTW2V6L",
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    },
    {
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.by_cas[57590-20-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/9570634",
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "3e4d778a-6556-11dd-ad8b-0800200c9a66",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
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        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
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      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=57590-20-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=57590-20-2"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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