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2-methylbut-3-enenitrile

fo-35dbca5a174fe131

Identity

Type
Neutral molecule
CAS
16529-56-9
EC
240-596-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 2-methylbut-3-enenitrile

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string WBAXCOMEMKANRN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H7N/c1-3-5(2)4-6/h3,5H,1H2,2H3
IUPAC name chemrof:IUPAC_name 2-methylbut-3-enenitrile
Molecular formula chemrof:molecular_formula C5H7N
Molecular mass chemrof:molecular_mass 81.118
Monoisotopic mass chemrof:monoisotopic_mass 81.057849
SMILES string chemrof:smiles_string C=CC(C)C#N

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=16529-56-9 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.036.890 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5025578 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5UB332ATH2 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J102.107I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/27909 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3273 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q27894295 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
62809b91-8244-4543-b3c7-c7deb8f1642e Environmental → Air → Aircraft cruise height EF 3.1 kg 2
3f246e13-6972-483a-887d-547fcfb37ba9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
e03b6e87-4355-40a0-a339-95d1c55f09d0 Environmental → Air → Indoor EF 3.1 kg 2
22ab640e-6c18-4939-b292-1fdc576f2fb6 Environmental → Air → Long-term EF 3.1 kg 0
62966a7a-40fd-4abf-8ea9-073fb5a45696 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
28be39de-e85b-4417-ae52-1f0c35a5fc3f Environmental → Air → Unknown EF 3.1 kg 2
a2fc43ac-22e0-4334-a82d-8e27d3d414ac Environmental → Ground → Agricultural EF 3.1 kg 2
a1490206-fc86-4048-82ed-d06151a552a6 Environmental → Ground → Non-agricultural EF 3.1 kg 2
573efd92-4b8e-4a79-85dd-e73cf6209966 Environmental → Ground → Unknown EF 3.1 kg 2
57615c9d-f91f-4dee-b5ef-69abd261d19b Environmental → Water → Long-term EF 3.1 kg 0
846e753b-d97e-4cee-b7bc-bb29d549f370 Environmental → Water → Ocean EF 3.1 kg 2
5c68f5e2-60d1-4d0e-81ba-c8831eaf2e0f Environmental → Water → Surface water EF 3.1 kg 2
f7cd71c8-fe7a-4812-9f56-f31888e21144 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-35dbca5a174fe131",
  "prefLabel": [
    {
      "@value": "2-methylbut-3-enenitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Methyl-3-butenenitrile",
      "@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=16529-56-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Methyl-3-butenonitrile",
      "@language": "en",
      "@lang": "en",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=16529-56-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Butenenitrile, 2-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Cyanobut-1-ene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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  ],
  "properties": {
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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      "rdfs:label": "InChI",
      "@value": [
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      "provenance": [
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
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      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
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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": [
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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"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J102.107I",
      "provenance": {
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      }
    },
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    },
    {
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[16529-56-9]"
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  ],
  "created_from": {
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    "seed_uuid": "22ab640e-6c18-4939-b292-1fdc576f2fb6",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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  ]
}

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