Consensus flow list

Identity

Type
Neutral molecule
CAS
3648-20-2
EC
222-884-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Diundecyl Phthalate

Alternative labels

14

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QQVHEQUEHCEAKS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3
IUPAC name chemrof:IUPAC_name Diundecyl Phthalate
Molecular formula chemrof:molecular_formula C30H50O4
Molecular mass chemrof:molecular_mass 474.726
Monoisotopic mass chemrof:monoisotopic_mass 474.37091
SMILES string chemrof:smiles_string CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC

Known URLs

11

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=3648-20-2 enrich_references.consensus_cas_link
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=39393-37-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.020.805 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.128.177 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7025215 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1495577 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/RQV46346WV enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J14.526B enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=156001 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/19283 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q26840991 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a8b7b29e-3b4d-48e3-8a55-2168b3b6c3cb Environmental → Air → Aircraft cruise height EF 3.1 kg 2
33de85f4-3349-431e-b05b-7d5f7acf2956 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
964a881a-5cc8-49fd-b266-9de62efb67df Environmental → Air → Indoor EF 3.1 kg 2
c06757db-415c-4614-82f9-b6936daa8933 Environmental → Air → Long-term EF 3.1 kg 0
fce2e5c9-3d8c-4bbd-ba04-71f940edb70f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
01c5ba27-57e9-44cd-b84d-800b8b8dc3c0 Environmental → Air → Unknown EF 3.1 kg 2
d64dad94-4103-4efb-abd5-02dc301e8787 Environmental → Ground → Agricultural EF 3.1 kg 2
2507057f-4007-4a2d-9495-abea610795a2 Environmental → Ground → Non-agricultural EF 3.1 kg 2
c0c6f35a-3b0f-4a2f-bf88-52245036a377 Environmental → Ground → Unknown EF 3.1 kg 2
c9cda11d-db16-4d34-9b11-8a5e5f63c547 Environmental → Water → Long-term EF 3.1 kg 0
3d7f811d-115c-4a77-9c5c-0d7320540618 Environmental → Water → Ocean EF 3.1 kg 2
e7205bc2-5c32-4d08-a170-9d1fdcfa71d6 Environmental → Water → Surface water EF 3.1 kg 2
f2e9c8f2-de00-4b5d-b3af-49fc2d0a67db 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-8a0384ec9f18b54e",
  "prefLabel": [
    {
      "@value": "Diundecyl Phthalate",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,2-Benzenedicarboxylic acid, 1,2-diundecyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    {
      "@value": "1,2-Benzenedicarboxylic acid, diundecyl ester",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Bis-diundecyl phthalate",
      "@language": "en",
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    },
    {
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      }
    },
    {
      "@value": "Di-n-undecyl phthalate",
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    },
    {
      "@value": "Diplast L 11",
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    },
    {
      "@value": "DUP",
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    },
    {
      "@value": "Jayflex L 11P",
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    },
    {
      "@value": "L 11/ST",
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    },
    {
      "@value": "Palatinol 11",
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      }
    },
    {
      "@value": "Phthalic acid, diundecyl ester",
      "@language": "en",
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    },
    {
      "@value": "Sansocizer DUP",
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        ],
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      }
    },
    {
      "@value": "Undecyl alcohol, phthalate",
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    },
    {
      "@value": "Undecyl alcohol, phthalate (2:1)",
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  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C30H50O4"
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      "attested_by": {
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      "provenance": [
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "QQVHEQUEHCEAKS-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      "rdfs:label": "InChIKey",
      "provenance": [
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3"
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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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  "@type": [
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}

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