Consensus flow list

Identity

Type
NeutralMolecule
CAS
6846-50-0
EC
229-934-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2,2,4-trimethylpentane-1,3-diyl Bis(2-methylpropanoate)

Alternative labels

21

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OMVSWZDEEGIJJI-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3
IUPAC name chemrof:IUPAC_name 2,2,4-trimethylpentane-1,3-diyl Bis(2-methylpropanoate)
Molecular formula chemrof:molecular_formula C16H30O4
Molecular mass chemrof:molecular_mass 286.412
Monoisotopic mass chemrof:monoisotopic_mass 286.214409
SMILES string chemrof:smiles_string CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C

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=6846-50-0 enrich_references.consensus_cas_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89871 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.027.213 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1027635 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183335 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4KZA479DWQ enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0059777 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J15.698A enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=130611 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/23284 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27162056 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9ed12014-6bc3-4f70-8875-88d0996da4e8 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
bf10589b-061a-4c4e-96a9-5ef8ebd3b5c8 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
e774caa0-b1ab-4421-981a-86a90139b98c Environmental → Air → Indoor EF 3.1 kg 4
71201958-985c-4d31-b701-feec53accc60 Environmental → Air → Long-term EF 3.1 kg 0
4f06e79d-b134-4a29-95d6-10bcca8047b6 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
192a9fa4-71f6-47c9-b868-e35154b2fdef Environmental → Air → Unknown EF 3.1 kg 4
0dcd5fa7-6cf2-4e67-8254-4e0c6d0253d4 Environmental → Ground → Agricultural EF 3.1 kg 4
a01a551d-2bbd-4a65-a706-d8443aaba742 Environmental → Ground → Non-agricultural EF 3.1 kg 4
05df8041-065a-4fb9-a982-a6ecbf167f6d Environmental → Ground → Unknown EF 3.1 kg 4
b4ccd4c4-1b26-451d-b792-da034ba77a60 Environmental → Water → Long-term EF 3.1 kg 0
a9978e40-5d43-41e2-bd19-7df04f7ca41b Environmental → Water → Ocean EF 3.1 kg 4
a1627970-052f-4079-950b-8044eb214c7a Environmental → Water → Surface water EF 3.1 kg 4
077e44ca-e77e-4c1f-b1a0-e0627d1d328d 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-733d86c2ec086937",
  "prefLabel": [
    {
      "@value": "2,2,4-trimethylpentane-1,3-diyl Bis(2-methylpropanoate)",
      "@language": "en",
      "@lang": "en",
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,3-Pentanediol, 2,2,4-trimethyl-, diisobutyrate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Isopropyl-2,2-dimethyltrimethylene diisobutyrate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2,4-Trimethyl-1,3-pentanediol 2-methylpropanoic acid diester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2,4-Trimethyl-1,3-pentanediol bis(isobutyrate)",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2,4-Trimethyl-1,3-pentanediol di(isopropylformate)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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      }
    },
    {
      "@value": "2,2,4-Trimethyl-1,3-pentanediol diisobutyrate",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2,4-Trimethyl-1,3-pentanediyl diisobutyrate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2,4-Trimethylpentane 1,3-diisobutanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2-Dimethyl-1-(1-methylethyl)-1,3-propanediyl bis(2-methylpropanoate)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "[2,2,4-Trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Eastman OE 300",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Eastman TXIB",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isobutyric acid, 1-isopropyl-2,2-dimethyltrimethylene ester",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Kodaflex TXIB",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=6846-50-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Kyowanol D",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Kyowanol M",
      "@language": "en",
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      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=6846-50-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propanoic acid, 2-methyl-, 1,1′-[2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl] ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propanoic acid, 2-methyl-, 2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl ester",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Texanol isobutyrate",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Texanol OE 300",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "TXIB",
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  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C16H30O4"
      ],
      "attested_by": {
        "C16H30O4": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "OMVSWZDEEGIJJI-UHFFFAOYSA-N"
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    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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        "CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C"
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        {
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3"
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    "https://w3id.org/chemrof/monoisotopic_mass": {
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      },
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