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M-phenoxybenzaldehyde

fo-f361f03baf8e5b48

Identity

Type
Neutral molecule
CAS
39515-51-0
EC
254-487-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for M-phenoxybenzaldehyde

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string MRLGCTNJRREZHZ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H10O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-10H
IUPAC name chemrof:IUPAC_name M-phenoxybenzaldehyde
Molecular formula chemrof:molecular_formula C13H10O2
Molecular mass chemrof:molecular_mass 198.221
Monoisotopic mass chemrof:monoisotopic_mass 198.06808
SMILES string chemrof:smiles_string O=Cc1cccc(Oc2ccccc2)c1

Known URLs

9

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=39515-51-0 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.049.516 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3028005 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL22531 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2ZI2173196 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J324G enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=127540 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/38284 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27255858 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
16ed649a-700e-4de3-a8a7-3828a3c303b6 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
72093688-3e55-4f74-ad23-d88a8a0e5014 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
0f943df6-3ca1-404e-8e9f-abb99a93595c Environmental → Air → Indoor EF 3.1 kg 2
a8e1d4c7-8365-4b37-90cb-c066c952bc54 Environmental → Air → Long-term EF 3.1 kg 0
e1758c6b-da5d-4e28-ae02-32d4c723db43 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
cf667599-5284-4922-81bf-000d56d4315d Environmental → Air → Unknown EF 3.1 kg 2
4356c889-7ea8-4540-9912-1f6afea88486 Environmental → Ground → Agricultural EF 3.1 kg 2
ef09ad62-c915-4d83-b1cd-aaf06ee6cef6 Environmental → Ground → Non-agricultural EF 3.1 kg 2
0dfbeb69-0114-4379-aeca-b16c43379d59 Environmental → Ground → Unknown EF 3.1 kg 2
785a4dc1-95ae-4455-b38c-a17c8f2dfaab Environmental → Water → Long-term EF 3.1 kg 0
5c60d68a-c2ee-46fb-952a-1b904f5378ef Environmental → Water → Ocean EF 3.1 kg 2
d55229e7-85ac-4c09-bbb6-255df67829fc Environmental → Water → Surface water EF 3.1 kg 2
c501efb7-b068-4483-a1f7-e092f150c4ce Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-f361f03baf8e5b48",
  "prefLabel": [
    {
      "@value": "M-phenoxybenzaldehyde",
      "@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": "3-Phenoxybenzaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:39515-51-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=39515-51-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-Phenoxybenzaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:39515-51-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=39515-51-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzaldehyde, 3-phenoxy-",
      "@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=39515-51-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-(Phenyloxy)benzaldehyde",
      "@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=39515-51-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C13H10O2"
      ],
      "attested_by": {
        "C13H10O2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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    },
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      ],
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    },
    "https://w3id.org/chemrof/smiles_string": {
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        },
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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",
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      ],
      "provenance": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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          ]
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      ],
      "provenance": {
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      },
      "attested_by": {
        "M-phenoxybenzaldehyde": [
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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": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC=C(C=C1)OC2=CC=CC(=C2)C=O"
          ]
        },
        {
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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": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
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      ],
      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
            "O=Cc1cccc(Oc2ccccc2)c1"
          ]
        }
      ],
      "attested_by": {
        "198.06808": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
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      }
    },
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      "provenance": {
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    {
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        "prov:wasDerivedFrom": "pubchem.by_cas[39515-51-0]"
      }
    },
    {
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        "prov:hadPrimarySource": [
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    },
    {
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    {
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  ],
  "created_from": {
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    "seed_uuid": "0dfbeb69-0114-4379-aeca-b16c43379d59",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "types": [
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      ],
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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": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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