Consensus flow list

Identity

Type
NeutralMolecule
CAS
82469-79-2
EC
413-890-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 1,2,3-trihexyl 2-(butanoyloxy)propane-1,2,3-tricarboxylate

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GWVUTNGDMGTPFE-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C28H50O8/c1-5-9-12-15-19-33-25(30)22-28(36-24(29)18-8-4,27(32)35-21-17-14-11-7-3)23-26(31)34-20-16-13-10-6-2/h5-23H2,1-4H3
IUPAC name chemrof:IUPAC_name 1,2,3-trihexyl 2-(butanoyloxy)propane-1,2,3-tricarboxylate
Molecular formula chemrof:molecular_formula C28H50O8
Molecular mass chemrof:molecular_mass 514.7
Monoisotopic mass chemrof:monoisotopic_mass 514.350569
SMILES string chemrof:smiles_string CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(=O)CCC)C(=O)OCCCCCC

Known URLs

10

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=82469-79-2 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.101.306 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.110.139 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0047535 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3185537 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/M4974DI70C enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0247498 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J862.297C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/133914 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27283477 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
20ab7c59-bf41-4ca5-bdd7-95de36fb662f Environmental → Air → Aircraft cruise height EF 3.1 kg 4
17a20e1b-95b2-42b7-8b79-d22e55c6715f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
e16aec11-f2be-47f1-bc87-1f6f2006f540 Environmental → Air → Indoor EF 3.1 kg 4
f5437597-e81c-4365-a122-1d17d8d9ec74 Environmental → Air → Long-term EF 3.1 kg 0
8bcebfeb-4d31-4aef-8b6b-a2a746737442 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
c1a3a883-a7b8-44c8-86c5-54317e0b5283 Environmental → Air → Unknown EF 3.1 kg 4
44359a3a-01fe-4537-81b2-290f7a7ec54a Environmental → Ground → Agricultural EF 3.1 kg 4
dff7c0a4-dac0-40f8-896b-830441afe10a Environmental → Ground → Non-agricultural EF 3.1 kg 4
da54790b-476d-4480-9f0a-fc12cd417403 Environmental → Ground → Unknown EF 3.1 kg 4
854cdbba-79af-4903-8314-52c9c64f4d55 Environmental → Water → Long-term EF 3.1 kg 0
54ee6468-97fc-4877-93a5-2e099656ad53 Environmental → Water → Ocean EF 3.1 kg 4
eecbf0ef-ca1d-4819-b12e-0dffb9c9dea0 Environmental → Water → Surface water EF 3.1 kg 4
7acd1600-85c8-4350-a0bc-9622918f24d1 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-98dbb1374de8c6a2",
  "prefLabel": [
    {
      "@value": "1,2,3-trihexyl 2-(butanoyloxy)propane-1,2,3-tricarboxylate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,2,3-Propanetricarboxylic acid, 2-(1-oxobutoxy)-, 1,2,3-trihexyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,2,3-Propanetricarboxylic acid, 2-(1-oxobutoxy)-, trihexyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butyryl tri-n-hexyl citrate",
      "@language": "en",
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      "provenance": {
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      }
    },
    {
      "@value": "Butyryl trihexyl citrate",
      "@language": "en",
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    },
    {
      "@value": "Citroflex B 6",
      "@language": "en",
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    },
    {
      "@value": "Trihexyl butyrylcitrate",
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    },
    {
      "@value": "Trihexyl citrate butyrate",
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}

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