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2,2-dimethyl-4-phenylpentanenitrile

fo-70e8524dfbc3b314

Identity

Type
Neutral molecule
CAS
75490-39-0
EC
422-580-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 2,2-dimethyl-4-phenylpentanenitrile

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GWCCFAFCQHECBM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H17N/c1-11(9-13(2,3)10-14)12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3
IUPAC name chemrof:IUPAC_name 2,2-dimethyl-4-phenylpentanenitrile
Molecular formula chemrof:molecular_formula C13H17N
Molecular mass chemrof:molecular_mass 187.286
Monoisotopic mass chemrof:monoisotopic_mass 187.1361
SMILES string chemrof:smiles_string CC(CC(C)(C)C#N)c1ccccc1

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=75490-39-0 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.102.115 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.110.574 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2052499 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.781.964F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/156605 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q81985114 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
48efc8b2-76a3-4ab2-a775-a8b0fbb53243 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
1aa508f9-5b11-42f8-b5ae-ff45cd7f92e7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
57ba776e-a489-4b6c-b35a-abf27bf0761a Environmental → Air → Indoor EF 3.1 kg 2
aa20d2a7-7165-454f-8648-1513714e2bd2 Environmental → Air → Long-term EF 3.1 kg 0
23931619-544d-4773-a703-4c400f4ce94f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
b6986af8-bc07-4390-9188-9e5b504e46c5 Environmental → Air → Unknown EF 3.1 kg 2
6da18d7b-1aec-449a-b467-50b3468c7baf Environmental → Ground → Agricultural EF 3.1 kg 2
cbf1f374-2a5d-42e2-9616-c0c9005471b7 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4a8f879c-78fc-4806-896d-1fc013be1ad0 Environmental → Ground → Unknown EF 3.1 kg 2
89401e07-234b-4ec1-83a5-9188951913f7 Environmental → Water → Long-term EF 3.1 kg 0
2827cdcd-9ea0-47b8-aaa9-b50a5b2ab763 Environmental → Water → Ocean EF 3.1 kg 2
df093d2d-5564-4999-bbf9-72e5a663b55d Environmental → Water → Surface water EF 3.1 kg 2
0187bd7f-539e-42ec-a58d-bab09f55b5f0 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-70e8524dfbc3b314",
  "prefLabel": [
    {
      "@value": "2,2-dimethyl-4-phenylpentanenitrile",
      "@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": "2,2,4-Trimethyl-4-phenylbutanenitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=75490-39-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2-Dimethyl-4-phenyl-valeronitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=75490-39-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenebutanenitrile, α,α,γ-trimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Valeronitrile, 2,2-dimethyl-4-phenyl-",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "α,α,γ-Trimethylbenzenebutanenitrile",
      "@language": "en",
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      "provenance": {
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      }
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      },
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    },
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      "provenance": [
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      ],
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      ],
      "provenance": {
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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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        },
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            "CC(CC(C)(C)C#N)c1ccccc1"
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        }
      ],
      "attested_by": {
        "187.1361": [
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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    {
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  ],
  "created_from": {
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    "seed_uuid": "0187bd7f-539e-42ec-a58d-bab09f55b5f0",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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  "classifications": {
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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