Consensus flow list

Identity

Type
Neutral molecule
CAS
53306-54-0
EC
258-469-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Bis(2-propylheptyl) Phthalate

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string MTYUOIVEVPTXFX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C28H46O4/c1-5-9-11-17-23(15-7-3)21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-24(16-8-4)18-12-10-6-2/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
IUPAC name chemrof:IUPAC_name Bis(2-propylheptyl) Phthalate
Molecular formula chemrof:molecular_formula C28H46O4
Molecular mass chemrof:molecular_mass 446.672
Monoisotopic mass chemrof:monoisotopic_mass 446.33961
SMILES string chemrof:smiles_string CCCCCC(CCC)COC(=O)c1ccccc1C(=O)OCC(CCC)CCCCC

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=53306-54-0 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.053.137 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5052173 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=17071 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0249248 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J295.926G enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=156000 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/92344 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q25099943 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b2de5efa-7312-495d-8f03-775bcf57a83b Environmental → Air → Aircraft cruise height EF 3.1 kg 4
947680ae-c9fc-43ec-8729-9dee6c698fa4 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
ca8ae8ad-a3b6-41b7-a1b5-2ebf4e5815ad Environmental → Air → Indoor EF 3.1 kg 4
76f3d368-bd3c-4742-abfc-e38ccf8d2e7a Environmental → Air → Long-term EF 3.1 kg 0
4fba6f4d-7947-46f7-bfd4-b4b0d74a57e7 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
37ca94f4-a0e8-42b6-8343-c5311c4550e9 Environmental → Air → Unknown EF 3.1 kg 4
84ffad28-eaaa-4b54-aea7-88895c408062 Environmental → Ground → Agricultural EF 3.1 kg 4
e7685e26-95e1-445e-bd9f-dd9eebdce1e4 Environmental → Ground → Non-agricultural EF 3.1 kg 4
940292b9-4da3-4139-afca-e71f26303feb Environmental → Ground → Unknown EF 3.1 kg 4
027c6a5d-ed8c-45a4-9f02-2f6a3e3a38a0 Environmental → Water → Long-term EF 3.1 kg 0
26b30f00-5fb3-423a-b67d-03e0d2a008cd Environmental → Water → Ocean EF 3.1 kg 4
1a42a673-efb7-4b12-9632-b04266d85db6 Environmental → Water → Surface water EF 3.1 kg 4
500e9765-da41-43de-bfb5-31577dbf667b 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-6ef708ad047b1c25",
  "prefLabel": [
    {
      "@value": "Bis(2-propylheptyl) Phthalate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,2-Benzenedicarboxylic acid, 1,2-bis(2-propylheptyl) ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=53306-54-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,2-Benzenedicarboxylic acid, bis(2-propylheptyl) ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=53306-54-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Di-2-propylheptyl phthalate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dipropylheptyl phthalate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "Hexamoll DPHP",
      "@language": "en",
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        ],
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      }
    },
    {
      "@value": "Palatinol 10P",
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      }
    },
    {
      "@value": "Phthalic acid, bis(2-propylheptyl) ester",
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}

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