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Acrylic Acid 4-[[(4-benzoylphenoxy)carbonyl]oxy]butyl Ester/n

fo-93d78517f0ca9d8c

Identity

Type
Neutral molecule
CAS
131513-00-3
EC
603-491-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Acrylic Acid 4-[[(4-benzoylphenoxy)carbonyl]oxy]butyl Ester/n

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string XEJDJFHDOJHPJB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H20O6/c1-2-19(22)25-14-6-7-15-26-21(24)27-18-12-10-17(11-13-18)20(23)16-8-4-3-5-9-16/h2-5,8-13H,1,6-7,14-15H2
IUPAC name chemrof:IUPAC_name 2-Propenoic acid, 4-[[(4-benzoylphenoxy)carbonyl]oxy]butyl ester
Molecular formula chemrof:molecular_formula C21H20O6
Molecular mass chemrof:molecular_mass 368.385
Monoisotopic mass chemrof:monoisotopic_mass 368.125988
SMILES string chemrof:smiles_string C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)c2ccccc2)cc1

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=131513-00-3 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7075183 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/P9NY190TSE enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/14746151 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27286420 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9c30e7ce-724e-4cda-95c9-868d04c00ca1 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
d99c3f36-4909-42a3-bbe7-7a43ca67dfd1 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
4920753c-5af6-4919-8a55-79b0a046a789 Environmental → Air → Indoor EF 3.1 kg 2
56ccde71-f361-46c1-9b28-853eb5e0cf36 Environmental → Air → Long-term EF 3.1 kg 0
845bd200-426b-4c19-bfbe-91b570ccb0a2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
e6f36112-723c-46ae-a4b2-33355abe8e95 Environmental → Air → Unknown EF 3.1 kg 2
8530d35d-db43-418f-8320-23aa1adf17a8 Environmental → Ground → Agricultural EF 3.1 kg 2
c9e87f1a-bf2b-4978-8597-4ad002931f14 Environmental → Ground → Non-agricultural EF 3.1 kg 2
301689c1-ae11-49b9-bdc1-c225a2a82b2b Environmental → Ground → Unknown EF 3.1 kg 2
c45e07ae-918d-4599-9a8f-da89a22ce310 Environmental → Water → Long-term EF 3.1 kg 0
e9257547-7569-4033-a5ab-95f3449032f0 Environmental → Water → Ocean EF 3.1 kg 2
e9818acb-93ce-492b-a089-adcb27783f97 Environmental → Water → Surface water EF 3.1 kg 2
ae404bc6-aac4-480c-9aea-dc231e6fe432 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-93d78517f0ca9d8c",
  "prefLabel": [
    {
      "@value": "Acrylic Acid 4-[[(4-benzoylphenoxy)carbonyl]oxy]butyl Ester/n",
      "@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-Propenoic acid, 4-[[(4-benzoylphenoxy)carbonyl]oxy]butyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:131513-00-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=131513-00-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-(((4-Benzoylphenoxy)carbonyl)oxy)butyl acrylate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=131513-00-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-[[(4-Benzoylphenoxy)carbonyl]oxy]butyl 2-propenoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Acryloxylbutyl 4-benzoylphenyl carbonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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  "properties": {
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    },
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            "C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)c2ccccc2)cc1"
          ]
        }
      ],
      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "@value": [
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          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C21H20O6/c1-2-19(22)25-14-6-7-15-26-21(24)27-18-12-10-17(11-13-18)20(23)16-8-4-3-5-9-16/h2-5,8-13H,1,6-7,14-15H2": [
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
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        "2-Propenoic acid, 4-[[(4-benzoylphenoxy)carbonyl]oxy]butyl ester"
      ],
      "provenance": {
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    "https://w3id.org/chemrof/molecular_mass": {
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      "provenance": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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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": {
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      "rdfs:label": "Monoisotopic mass",
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      "provenance": [
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        },
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          ]
        }
      ],
      "attested_by": {
        "368.125988": [
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
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  },
  "references": [
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      "provenance": {
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      }
    },
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        "prov:wasDerivedFrom": "pubchem.by_cas[131513-00-3]"
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    },
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      "provenance": {
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  ],
  "created_from": {
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    "seed_uuid": "301689c1-ae11-49b9-bdc1-c225a2a82b2b",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      ],
      "provenance": {
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    }
  },
  "classifications": {
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      "@value": [
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      "rdfs:seeAlso": [
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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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