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Dimethyl Hexynediol

fo-664853ebe99e6026

Identity

Type
Neutral molecule
CAS
142-30-3
EC
205-533-4
Origin
ecoinvent-3.12 hybrid_name_cas_v1
Changes
0 across every transformer

Structure

Structure diagram for Dimethyl Hexynediol

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string SDELNICMGLOBII-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H14O2/c1-4-7(2)5-6-8(3,9)10/h7,9-10H,4H2,1-3H3
IUPAC name chemrof:IUPAC_name Dimethyl Hexynediol
Molecular formula chemrof:molecular_formula C8H14O2
Molecular mass chemrof:molecular_mass 142.198
Monoisotopic mass chemrof:monoisotopic_mass 142.09938
SMILES string chemrof:smiles_string CCC(C)C#CC(C)(O)O

Known URLs

1

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=142-30-3 enrich_references.consensus_cas_link

Elementary flows

1
Flow Context Source Unit CFs
361141f71d90163f191e28691cd74c49ea835c64 Environmental → Water → Unknown ecoinvent algorithm addition kg 0

History

Everything that changed this substance (0 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-664853ebe99e6026",
  "prefLabel": [
    {
      "@value": "Dimethyl Hexynediol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [],
  "properties": {
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      "rdfs:label": "IUPAC name",
      "@value": [
        "Dimethyl Hexynediol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Dimethyl Hexynediol"
        ]
      },
      "attested_by": {
        "Dimethyl Hexynediol": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCC(C)C#CC(C)(O)O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_authoritative",
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          "prov:hadPrimarySource": [
            "InChI=1S/C8H14O2/c1-4-7(2)5-6-8(3,9)10/h7,9-10H,4H2,1-3H3"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          ]
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      ],
      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H14O2/c1-4-7(2)5-6-8(3,9)10/h7,9-10H,4H2,1-3H3"
      ],
      "provenance": [
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        },
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          ]
        }
      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "rdfs:label": "InChIKey",
      "@value": [
        "SDELNICMGLOBII-UHFFFAOYSA-N"
      ],
      "provenance": [
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        },
        {
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          ]
        }
      ],
      "attested_by": {
        "SDELNICMGLOBII-UHFFFAOYSA-N": [
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "rdfs:label": "Molecular formula",
      "@value": [
        "C8H14O2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_authoritative",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "InChI=1S/C8H14O2/c1-4-7(2)5-6-8(3,9)10/h7,9-10H,4H2,1-3H3"
          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(C)C#CC(C)(O)O"
          ]
        }
      ],
      "attested_by": {
        "C8H14O2": [
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        142.198
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_authoritative",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "InChI=1S/C8H14O2/c1-4-7(2)5-6-8(3,9)10/h7,9-10H,4H2,1-3H3"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(C)C#CC(C)(O)O"
          ]
        }
      ],
      "attested_by": {
        "142.198": [
          "rdkit_authoritative",
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        142.09938
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_authoritative",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "InChI=1S/C8H14O2/c1-4-7(2)5-6-8(3,9)10/h7,9-10H,4H2,1-3H3"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(C)C#CC(C)(O)O"
          ]
        }
      ],
      "attested_by": {
        "142.09938": [
          "rdkit_authoritative",
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=142-30-3",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "142-30-3"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "95a9f739-736a-57fe-b592-dfb52251ef1e",
    "seed_source": "ecoinvent-3.12",
    "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": [
        "142-30-3"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=142-30-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=142-30-3"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "205-533-4"
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      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=205-533-4"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
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        "prov:hadPrimarySource": [
          "ecoinvent-3.12"
        ],
        "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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