Consensus flow list

(3r,6r)-3,6-dimethyl-1,4-dioxane-2,5-dione

fo-5f2ed410f1796bb0

Identity

Type
NeutralMolecule
CAS
13076-17-0
EC
603-436-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for (3r,6r)-3,6-dimethyl-1,4-dioxane-2,5-dione

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

12

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JJTUDXZGHPGLLC-QWWZWVQMSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3/t3-,4-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@H]1OC(=O)[C@@H](C)OC1=O
IUPAC name chemrof:IUPAC_name (3r,6r)-3,6-dimethyl-1,4-dioxane-2,5-dione
Molecular formula chemrof:molecular_formula C6H8O4
Molecular mass chemrof:molecular_mass 144.126
Monoisotopic mass chemrof:monoisotopic_mass 144.042259
SMILES string chemrof:smiles_string CC1OC(=O)C(C)OC1=O

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=1044507-68-7 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=13076-17-0 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=25038-75-9 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.115.631 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID10873989 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/I1863O7V0Q enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J231.860A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5325924 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q24757832 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
589e5fd9-47e3-4eb7-9549-dc746c9444f6 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
022de546-cd5c-4526-ac6b-56cf2013b170 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
207e384e-aa0b-4c7c-b50d-4be116de536b Environmental → Air → Indoor EF 3.1 kg 2
09df943b-1541-4d7b-98c6-19736248be4f Environmental → Air → Long-term EF 3.1 kg 0
7f56a171-b12a-475f-a1eb-12a9afbfd111 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
2d2e93c3-8623-485b-8c7c-3d36dc44d375 Environmental → Air → Unknown EF 3.1 kg 2
99d84194-20ac-40f2-8776-a673a26124a5 Environmental → Ground → Agricultural EF 3.1 kg 2
1b8bd960-865f-4f9c-b543-75436ce92c0b Environmental → Ground → Non-agricultural EF 3.1 kg 2
23d19616-3b5c-4d3f-b073-a04b110adb09 Environmental → Ground → Unknown EF 3.1 kg 2
a672085f-d513-4113-84b3-ca55f5381c30 Environmental → Water → Long-term EF 3.1 kg 0
4d821497-03b5-433c-9867-7967eee5742c Environmental → Water → Ocean EF 3.1 kg 2
430ad741-ceb6-443f-86dd-94a461bb25fe Environmental → Water → Surface water EF 3.1 kg 2
20224326-126b-4e3b-9f37-40ef9305301a Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
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  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "022de546-cd5c-4526-ac6b-56cf2013b170",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "13076-17-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=13076-17-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=13076-17-0"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "603-436-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=603-436-5"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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