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2-ethyl-5,5-dimethyl-1,3-dioxane

fo-1032d0819add18a3

Identity

Type
Neutral molecule
CAS
768-58-1
EC
212-197-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
52 across every transformer

Structure

Structure diagram for 2-ethyl-5,5-dimethyl-1,3-dioxane

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QSHOOPIYPOINNH-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H16O2/c1-4-7-9-5-8(2,3)6-10-7/h7H,4-6H2,1-3H3
IUPAC name chemrof:IUPAC_name 2-ethyl-5,5-dimethyl-1,3-dioxane
Molecular formula chemrof:molecular_formula C8H16O2
Molecular mass chemrof:molecular_mass 144.214
Monoisotopic mass chemrof:monoisotopic_mass 144.11503
SMILES string chemrof:smiles_string CCC1OCC(C)(C)CO1

Known URLs

7

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=768-58-1 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.011.088 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID40227613 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3UZX3RBK5N enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J193.146F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/69852 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q83107421 enrich_references.pubchem_identifier_url

Elementary flows

12
Flow Context Source Unit CFs
172ad9e5-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
08a91e70-3ddc-11dd-9a86-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
08a91e70-3ddc-11dd-9a85-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9a87-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
08a91e70-3ddc-11dd-9a84-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 0
172ad9e3-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Agricultural EF 3.1 kg 0
172ad9e6-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Non-agricultural EF 3.1 kg 0
172ad9e8-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Unknown EF 3.1 kg 0
172ad9ea-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Long-term EF 3.1 kg 0
172ad9e7-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Ocean EF 3.1 kg 0
172ad9e4-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Surface water EF 3.1 kg 0
172ad9e9-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (52 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-1032d0819add18a3",
  "prefLabel": [
    {
      "@value": "2-ethyl-5,5-dimethyl-1,3-dioxane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,3-Dioxane, 2-ethyl-5,5-dimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=768-58-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5,5-Dimethyl-2-ethyl-1,3-dioxane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=768-58-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-Dioxane, 2-ethyl-5,5-dimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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  ],
  "properties": {
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      "@value": [
        "C8H16O2"
      ],
      "attested_by": {
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        ]
      },
      "rdfs:label": "Molecular formula",
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    "https://w3id.org/chemrof/smiles_string": {
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        },
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      "rdfs:label": "InChI",
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      "provenance": [
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        },
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      ],
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "@value": [
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      ],
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      },
      "attested_by": {
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        ]
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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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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      "rdfs:label": "Monoisotopic mass",
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        }
      ],
      "attested_by": {
        "144.11503": [
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          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J193.146F",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
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    },
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    },
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    },
    {
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        "prov:wasDerivedFrom": "pubchem.identifiers[768-58-1]"
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  ],
  "created_from": {
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    "seed_uuid": "08a91e70-3ddc-11dd-9a84-0050c2490048",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "types": [
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      ],
      "provenance": {
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      }
    }
  },
  "classifications": {
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      "@value": [
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      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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        "prov:wasDerivedFrom": "ec_numbers"
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  "origin_qualifier": null,
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  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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