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Vinyl 2-ethylhexanoate

fo-cc7b6136c40f2bee

Identity

Type
Neutral molecule
CAS
94-04-2
EC
202-297-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Vinyl 2-ethylhexanoate

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string IGBZOHMCHDADGY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H18O2/c1-4-7-8-9(5-2)10(11)12-6-3/h6,9H,3-5,7-8H2,1-2H3
IUPAC name chemrof:IUPAC_name Vinyl 2-ethylhexanoate
Molecular formula chemrof:molecular_formula C10H18O2
Molecular mass chemrof:molecular_mass 170.252
Monoisotopic mass chemrof:monoisotopic_mass 170.13068
SMILES string chemrof:smiles_string C=COC(=O)C(CC)CCCC

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=94-04-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.090 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4052633 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5312 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1QLD4A946M enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J36.966G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/62343 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27252762 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
c8ff94f4-f5a6-4819-8e86-80e55f3f378a Environmental → Air → Aircraft cruise height EF 3.1 kg 4
4c513118-a8d4-4368-9444-729bd595695b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
f98ea6b1-8001-4138-a54b-8c0f4840774b Environmental → Air → Indoor EF 3.1 kg 4
afcf0858-b5fe-4091-b654-383687303e65 Environmental → Air → Long-term EF 3.1 kg 0
ff814e0e-a35d-44d5-bb75-a3816dabcd9d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
066eb4d9-27aa-46c1-b5ac-48ad7aa10583 Environmental → Air → Unknown EF 3.1 kg 4
091f3f83-afbb-446d-98a1-071d1ba64656 Environmental → Ground → Agricultural EF 3.1 kg 4
f2a2a53d-07bd-4b63-8047-779325905bfa Environmental → Ground → Non-agricultural EF 3.1 kg 4
9c5de7c8-70c0-4a5e-8357-67599c6b6ec1 Environmental → Ground → Unknown EF 3.1 kg 4
93498acb-da8f-4063-9461-42c1a1874f60 Environmental → Water → Long-term EF 3.1 kg 0
f41c7b9b-f721-4262-9e62-1ba29326d94a Environmental → Water → Ocean EF 3.1 kg 4
8a8d9a9d-d9a9-4e43-b123-8aad686e0706 Environmental → Water → Surface water EF 3.1 kg 4
ba281883-f3b2-43ce-b0c9-175a6b01af80 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-cc7b6136c40f2bee",
  "prefLabel": [
    {
      "@value": "Vinyl 2-ethylhexanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Ethylhexanoic acid, vinyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:94-04-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=94-04-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexanoic acid, 2-ethyl-, ethenyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:94-04-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=94-04-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexanoic acid, 2-ethyl-, vinyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:94-04-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=94-04-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "VeoVa EH",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:94-04-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=94-04-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Vinyl 2-ethylhexoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=94-04-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Vynate 2EH",
      "@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=94-04-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C10H18O2"
      ],
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        }
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    "https://w3id.org/chemrof/inchi2d_key_string": {
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          ]
        }
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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        },
        {
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C10H18O2/c1-4-7-8-9(5-2)10(11)12-6-3/h6,9H,3-5,7-8H2,1-2H3"
      ],
      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
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      ],
      "attested_by": {
        "InChI=1S/C10H18O2/c1-4-7-8-9(5-2)10(11)12-6-3/h6,9H,3-5,7-8H2,1-2H3": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Vinyl 2-ethylhexanoate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Vinyl 2-ethylhexanoate"
        ]
      },
      "attested_by": {
        "Vinyl 2-ethylhexanoate": [
          "opsin_iupac"
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=COC(=O)C(CC)CCCC"
          ]
        }
      ],
      "attested_by": {
        "170.252": [
          "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",
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      "@value": [
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      ],
      "provenance": [
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          ]
        }
      ],
      "attested_by": {
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          "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=J36.966G",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[94-04-2]"
      }
    },
    {
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        "prov:wasDerivedFrom": "pubchem.identifiers[94-04-2]"
      }
    },
    {
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        "prov:wasDerivedFrom": "pubchem.identifiers[94-04-2]"
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    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5312",
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        "prov:wasDerivedFrom": "pubchem.identifiers[94-04-2]"
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    },
    {
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  ],
  "created_from": {
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    "seed_uuid": "066eb4d9-27aa-46c1-b5ac-48ad7aa10583",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      ],
      "provenance": {
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  "classifications": {
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        "prov:wasDerivedFrom": "ec_numbers"
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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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