Consensus flow list

Identity

Type
Neutral molecule
CAS
22047-49-0
EC
244-754-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-ethylhexyl Stearate

Alternative labels

15

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OPJWPPVYCOPDCM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C26H52O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-24-25(6-3)22-8-5-2/h25H,4-24H2,1-3H3
IUPAC name chemrof:IUPAC_name 2-ethylhexyl Stearate
Molecular formula chemrof:molecular_formula C26H52O2
Molecular mass chemrof:molecular_mass 396.7
Monoisotopic mass chemrof:monoisotopic_mass 396.396731
SMILES string chemrof:smiles_string CCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC

Known URLs

10

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=22047-49-0 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.040.671 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.084.469 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9047178 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3184927 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/EG3PA2K3K5 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J285.422H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/13132266 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1369682 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27277167 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a2c5c7f6-2e1f-408d-bd09-ca3f9f667c59 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
ec84bd9d-fc71-4071-b84f-0f17851aba3b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
88fca3b1-56c1-495c-9aa3-719ea4411c83 Environmental → Air → Indoor EF 3.1 kg 4
96d0c838-16f2-4a55-9e89-3a5db5a65c14 Environmental → Air → Long-term EF 3.1 kg 0
2b37b613-8aaf-4545-a0b0-0e283c529343 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
442e9746-3b92-405f-bf2f-b0d92a16f9ca Environmental → Air → Unknown EF 3.1 kg 4
7bf41dc7-343c-4a10-b10e-3efca5a42b8f Environmental → Ground → Agricultural EF 3.1 kg 4
622a9617-1253-47ed-b381-28a6933dc66f Environmental → Ground → Non-agricultural EF 3.1 kg 4
68f09e18-bc67-4f01-b335-1bc66b8009e0 Environmental → Ground → Unknown EF 3.1 kg 4
aecf5bcf-43bd-4adf-9a9c-7f5675d2c626 Environmental → Water → Long-term EF 3.1 kg 0
c3ee89b4-f2de-444b-b6e6-02fd9d0ee04b Environmental → Water → Ocean EF 3.1 kg 4
58ddf72e-dcd1-4239-9fc5-06bc71d0f4cb Environmental → Water → Surface water EF 3.1 kg 4
055afc18-4800-4ed7-9220-9f49ee8efeea Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-69c0268b077274fd",
  "prefLabel": [
    {
      "@value": "2-ethylhexyl Stearate",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Ethylhexyl octadecanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Crodamol OS",
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      }
    },
    {
      "@value": "Crodamol OS-LQ",
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      }
    },
    {
      "@value": "ethyl hexyl stearate",
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    {
      "@value": "Octadecanoic acid, 2-ethylhexyl ester",
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      "@value": "Octyl stearate",
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    {
      "@value": "Stearic acid 2-ethylhexanyl ester",
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    {
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      "@value": "Tegosoft OS",
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  "properties": {
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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": [
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    "seed_uuid": "055afc18-4800-4ed7-9220-9f49ee8efeea",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "22047-49-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=22047-49-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=22047-49-0"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "244-754-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=244-754-0"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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