Consensus flow list

Identity

Type
Neutral molecule
CAS
1154308-86-7
EC
800-884-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for N-(2-hydroxyethyl)-3,5,5-trimethylhexanamide

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JECPTUXNSPVAST-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H23NO2/c1-9(8-11(2,3)4)7-10(14)12-5-6-13/h9,13H,5-8H2,1-4H3,(H,12,14)
IUPAC name chemrof:IUPAC_name N-(2-hydroxyethyl)-3,5,5-trimethylhexanamide
Molecular formula chemrof:molecular_formula C11H23NO2
Molecular mass chemrof:molecular_mass 201.31
Monoisotopic mass chemrof:monoisotopic_mass 201.172879
SMILES string chemrof:smiles_string CC(CC(=O)NCCO)CC(C)(C)C

Known URLs

5

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=1154308-86-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.227.442 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID401020568 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/43501033 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q126676716 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
4f7935f1-72f8-4d1c-b3da-10b76d50dc76 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
7387eabc-0300-4253-96ab-23e90e98b547 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
2dfff058-25a0-45d0-b49f-f7f3cb397cd9 Environmental → Air → Indoor EF 3.1 kg 4
966fc8ed-caa0-42f1-b820-8574ee0f4f31 Environmental → Air → Long-term EF 3.1 kg 0
9a46d290-b47f-40c1-86b2-22532fc2d60e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
15bacbac-aa8c-4462-bc88-e706db6d2c65 Environmental → Air → Unknown EF 3.1 kg 4
25a966c1-fa85-4c5c-b45e-a7b8ffa6cadb Environmental → Ground → Agricultural EF 3.1 kg 4
c67875c6-81d0-4767-bfc8-fe65608ddf28 Environmental → Ground → Non-agricultural EF 3.1 kg 4
8c306937-0ecd-4b3f-b15f-7ef455abc079 Environmental → Ground → Unknown EF 3.1 kg 4
dde88fb9-fcb5-42c4-9b50-ebab52c635fc Environmental → Water → Long-term EF 3.1 kg 0
923bb7ba-07c6-4b55-bdb9-d2cd139c9410 Environmental → Water → Ocean EF 3.1 kg 4
c99d13ea-d33f-42a0-81ca-4d8b1a5ac358 Environmental → Water → Surface water EF 3.1 kg 4
bba510ef-5c95-4581-b53b-cdf2155b2b6d Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-73c43c795bb2c9a5",
  "prefLabel": [
    {
      "@value": "N-(2-hydroxyethyl)-3,5,5-trimethylhexanamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Hexanamide, N-(2-hydroxyethyl)-3,5,5-trimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=1154308-86-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C11H23NO2"
      ],
      "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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      ]
    },
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      "@value": [
        "JECPTUXNSPVAST-UHFFFAOYSA-N"
      ],
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      "rdfs:label": "InChIKey",
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    },
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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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      "provenance": [
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      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
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      ],
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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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      ],
      "provenance": [
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          ]
        }
      ],
      "attested_by": {
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          "rdkit_post_consensus",
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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": [
        201.172879
      ],
      "provenance": [
        {
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      ],
      "attested_by": {
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          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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  "created_from": {
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    "seed_uuid": "15bacbac-aa8c-4462-bc88-e706db6d2c65",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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  "classifications": {
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      "rdfs:seeAlso": [
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      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      "provenance": {
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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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