Consensus flow list

Identity

Type
Neutral molecule
CAS
62125-22-8
EC
263-423-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Fatty Acids C16 – 18 ( Even Numbered), C18 Branched Tetra Esters With Pentaerythritol

Alternative labels

13

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LPGFSDGXTDNTCB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C77H148O8/c1-69(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-73(78)82-65-77(66-83-74(79)62-54-46-38-30-22-14-10-18-26-34-42-50-58-70(3)4,67-84-75(80)63-55-47-39-31-23-15-11-19-27-35-43-51-59-71(5)6)68-85-76(81)64-56-48-40-32-24-16-12-20-28-36-44-52-60-72(7)8/h69-72H,9-68H2,1-8H3
IUPAC name chemrof:IUPAC_name 16-methylheptadecanoic acid [3-(16-methyl-1-oxoheptadecoxy)-2,2-bis[(16-methyl-1-oxoheptadecoxy)methyl]propyl] ester, 16-methylheptadecanoic acid [3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecanoyloxymethyl)propyl] ester, [3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecanoyloxymethyl)propyl] 16-methylheptadecanoate
Molecular formula chemrof:molecular_formula C77H148O8
Molecular mass chemrof:molecular_mass 1202.023
Monoisotopic mass chemrof:monoisotopic_mass 1201.117422
SMILES string chemrof:smiles_string CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C

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=62125-22-8 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.057.640 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90894450 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9D7IK5483F enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.227.679F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/173849 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1358489 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27272387 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
28e34bb4-465f-418f-80b4-662766c2e6b5 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
dea8b15c-3981-4aa0-811f-bd1078ef06f3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
7ecf6a1a-19b7-4e0a-82e1-6306d2506151 Environmental → Air → Indoor EF 3.1 kg 4
46dc8c49-47d6-4347-a7de-50caedddb4e5 Environmental → Air → Long-term EF 3.1 kg 0
3cd13e44-ee0c-479a-80ee-d64b2440d84d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
b583aa8a-614d-47c8-8909-e6a60a303465 Environmental → Air → Unknown EF 3.1 kg 4
046f2a3d-10de-4bc6-b535-74052a59355c Environmental → Ground → Agricultural EF 3.1 kg 4
7f721218-4381-4510-a7ae-1d406000d645 Environmental → Ground → Non-agricultural EF 3.1 kg 4
0382ffb2-dd21-4c87-8148-2f2876d5e6f1 Environmental → Ground → Unknown EF 3.1 kg 4
2711350e-d0f8-495b-a4ba-217dcdd0e69c Environmental → Water → Long-term EF 3.1 kg 0
9cea2b07-829e-4014-9ded-ebb459a1519f Environmental → Water → Ocean EF 3.1 kg 2
36c796b0-b3cc-4560-a3ad-4bbbc73cf854 Environmental → Water → Surface water EF 3.1 kg 4
e2f0d095-d74b-47b4-9c9f-a6bfe1e29bd5 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-672294382d212b6a",
  "prefLabel": [
    {
      "@value": "Fatty Acids C16 – 18 ( Even Numbered), C18 Branched Tetra Esters With Pentaerythritol",
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      "@lang": "en",
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  ],
  "altLabel": [
    {
      "@value": "Crodamol PTIS",
      "@language": "en",
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      }
    },
    {
      "@value": "Crodamol PTIS-LQ",
      "@language": "en",
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      }
    },
    {
      "@value": "Crodamol PTIS-LQ-(MH)",
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    },
    {
      "@value": "Crodesta PTIS-LQ-(MV)",
      "@language": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "Esterol PT-ISHV",
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    },
    {
      "@value": "Hest P 4IS",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isooctadecanoic acid, 1,1′-[2,2-bis[[(1-oxoisooctadecyl)oxy]methyl]-1,3-propanediyl] ester",
      "@language": "en",
      "@lang": "en",
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      }
    },
    {
      "@value": "Isooctadecanoic acid, 2,2-bis[[(1-oxoisooctadecyl)oxy]methyl]-1,3-propanediyl ester",
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      }
    },
    {
      "@value": "KAK-PTI",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pentaerythritol tetraisooctanoate",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pentaerythritol tetraisostearate",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pentaerythrityl tetraisostearate",
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      }
    },
    {
      "@value": "Pentara N 408",
      "@language": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
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  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C77H148O8"
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "LPGFSDGXTDNTCB-UHFFFAOYSA-N"
      ],
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      "rdfs:label": "InChIKey",
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        {
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          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C"
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      "attested_by": {
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      },
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        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C77H148O8/c1-69(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-73(78)82-65-77(66-83-74(79)62-54-46-38-30-22-14-10-18-26-34-42-50-58-70(3)4,67-84-75(80)63-55-47-39-31-23-15-11-19-27-35-43-51-59-71(5)6)68-85-76(81)64-56-48-40-32-24-16-12-20-28-36-44-52-60-72(7)8/h69-72H,9-68H2,1-8H3"
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      "attested_by": {
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      },
      "rdfs:label": "InChI",
      "provenance": [
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "16-methylheptadecanoic acid [3-(16-methyl-1-oxoheptadecoxy)-2,2-bis[(16-methyl-1-oxoheptadecoxy)methyl]propyl] ester",
        "16-methylheptadecanoic acid [3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecanoyloxymethyl)propyl] ester",
        "[3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecanoyloxymethyl)propyl] 16-methylheptadecanoate"
      ],
      "attested_by": {
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    },
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        },
        {
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      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
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          ]
        }
      ],
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  },
  "references": [
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