2-[2-(2-acetyloxyethoxy)ethoxy]ethyl Acetate

1,8-Diacetoxy-3,6-dioxaoctane
Clextral BC 21
Ethanol, 2,2′-[1,2-ethanediylbis(oxy)]bis-, 1,1′-diacetate
Ethanol, 2,2′-[1,2-ethanediylbis(oxy)]bis-, diacetate
Triethylene glycol, diacetate
Triglycol diacetate

Property	Value
InChI2D key string chemrof:inchi2d_key_string	OVOUKWFJRHALDD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C10H18O6/c1-9(11)15-7-5-13-3-4-14-6-8-16-10(2)12/h3-8H2,1-2H3
IUPAC name chemrof:IUPAC_name	2-[2-(2-acetyloxyethoxy)ethoxy]ethyl Acetate
Molecular formula chemrof:molecular_formula	C10H18O6
Molecular mass chemrof:molecular_mass	234.248
Monoisotopic mass chemrof:monoisotopic_mass	234.110338
SMILES string chemrof:smiles_string	CC(=O)OCCOCCOCCOC(C)=O

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=111-21-7	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.003.497	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID3026223	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=2591	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3186191	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/A559792B4Q	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J58.261A	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/8098	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q27273649	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
c68ade1d-1fe3-461a-8121-2a7ce73fe577	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
5ea97b49-9b82-4fa8-ae0e-56c74395e4ba	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
d235796f-708b-4fb8-873b-c6a770dce19e	Environmental → Air → Indoor	EF 3.1	kg	4
dbbc2a4e-0b5b-44dd-b792-46d30f22e9a6	Environmental → Air → Long-term	EF 3.1	kg	0
1c85b67f-46fa-4a74-93db-b5fcc7370f8c	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
f3677a9c-b46c-41ce-9e28-5e579118ca1b	Environmental → Air → Unknown	EF 3.1	kg	4
c69b4d82-a7b1-4a49-88fa-5d808b2e07b3	Environmental → Ground → Agricultural	EF 3.1	kg	4
23f64449-c7ab-4eb2-92b8-60a39b64ebd4	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
3d5667e2-6dde-4783-9ec5-f37a454bab3d	Environmental → Ground → Unknown	EF 3.1	kg	4
8b68687d-5202-45a4-8ca2-77b62d6a0dd5	Environmental → Water → Long-term	EF 3.1	kg	0
4aefdcbc-3736-4a4c-8588-b269a7b71bcc	Environmental → Water → Ocean	EF 3.1	kg	4
a17ac784-2db3-4441-97da-9a0104365704	Environmental → Water → Surface water	EF 3.1	kg	4
cd59c4d6-fa32-4d4b-ba4d-344aaa45c33b	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-5560b0ac594d3622",
  "prefLabel": [
    {
      "@value": "2-[2-(2-acetyloxyethoxy)ethoxy]ethyl Acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,8-Diacetoxy-3,6-dioxaoctane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111-21-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111-21-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Clextral BC 21",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111-21-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111-21-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethanol, 2,2′-[1,2-ethanediylbis(oxy)]bis-, 1,1′-diacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111-21-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111-21-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethanol, 2,2′-[1,2-ethanediylbis(oxy)]bis-, diacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111-21-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111-21-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Triethylene glycol, diacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111-21-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111-21-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Triglycol diacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111-21-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111-21-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H18O6"
      ],
      "attested_by": {
        "C10H18O6": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:8098"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCCOCCOCCOC(C)=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "OVOUKWFJRHALDD-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "OVOUKWFJRHALDD-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:8098"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCCOCCOCCOC(C)=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(=O)OCCOCCOCCOC(C)=O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-[2-(2-acetyloxyethoxy)ethoxy]ethyl Acetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCCOCCOCCOC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "CC(=O)OCCOCCOCCOC(C)=O": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C10H18O6/c1-9(11)15-7-5-13-3-4-14-6-8-16-10(2)12/h3-8H2,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-[2-(2-acetyloxyethoxy)ethoxy]ethyl Acetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCCOCCOCCOC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C10H18O6/c1-9(11)15-7-5-13-3-4-14-6-8-16-10(2)12/h3-8H2,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-[2-(2-acetyloxyethoxy)ethoxy]ethyl Acetate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-[2-(2-acetyloxyethoxy)ethoxy]ethyl Acetate"
        ]
      },
      "attested_by": {
        "2-[2-(2-acetyloxyethoxy)ethoxy]ethyl Acetate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        234.248
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCCOCCOCCOC(=O)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCCOCCOCCOC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "234.248": [
          "rdkit_post_consensus",
          "rdkit_pre_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": [
        234.110338
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCCOCCOCCOC(=O)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCCOCCOCCOC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "234.110338": [
          "rdkit_post_consensus",
          "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=J58.261A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:8098;CAS:111-21-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[111-21-7]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.003.497",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:8098;CAS:111-21-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[111-21-7]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=111-21-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "111-21-7"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID3026223",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:8098;CAS:111-21-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[111-21-7]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=2591",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:8098;CAS:111-21-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[111-21-7]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/A559792B4Q",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:8098;CAS:111-21-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[111-21-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/8098",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:8098;CAS:111-21-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[111-21-7]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3186191",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:8098;CAS:111-21-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[111-21-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27273649",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:8098;CAS:111-21-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[111-21-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1c85b67f-46fa-4a74-93db-b5fcc7370f8c",
    "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": [
        "111-21-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=111-21-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=111-21-7"
        }
      ],
      "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": [
        "203-846-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=203-846-0"
      ],
      "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"
  ]
}

2-[2-(2-acetyloxyethoxy)ethoxy]ethyl Acetate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard