Butyl Glycolate

Acetic acid, 2-hydroxy-, butyl ester
Acetic acid, hydroxy-, butyl ester
Butoxycarbonylmethanol
Butyl 2-hydroxyacetate
Butyl hydroxyacetate
Glycolic acid, butyl ester
n-Butyl glycolate
Polysolvan O

Property	Value
InChI2D key string chemrof:inchi2d_key_string	VFGRALUHHHDIQI-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C6H12O3/c1-2-3-4-9-6(8)5-7/h7H,2-5H2,1H3
IUPAC name chemrof:IUPAC_name	Butyl Glycolate
Molecular formula chemrof:molecular_formula	C6H12O3
Molecular mass chemrof:molecular_mass	132.159
Monoisotopic mass chemrof:monoisotopic_mass	132.078644
SMILES string chemrof:smiles_string	CCCCOC(=O)CO

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=7397-62-8	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.028.174	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID6044725	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3184386	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3H5QAS0HZX	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J39.924H	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/81882	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q27257204	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
b24249ef-3a30-4e10-802a-2bf9191eb7d7	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
ca737cc3-c9db-4466-930c-93a77f2c2d0e	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
654a7fb2-86c4-4106-b43e-551933e64918	Environmental → Air → Indoor	EF 3.1	kg	2
38924734-6ad6-409b-b156-73026b95f36b	Environmental → Air → Long-term	EF 3.1	kg	0
fbf6b914-eaae-407a-ac8e-fc9ba0ef996f	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
8e1d2604-8712-4f13-9cc5-7008ba1c1a76	Environmental → Air → Unknown	EF 3.1	kg	2
569515d2-4df9-4017-a1d3-8cf3e768cfbd	Environmental → Ground → Agricultural	EF 3.1	kg	2
95ed947d-ad52-41f8-91b2-a3651d45ac2d	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
036ce7d0-77d8-425d-b22c-2754291c1b99	Environmental → Ground → Unknown	EF 3.1	kg	2
d4c13c5b-a78f-4f52-8114-46446191c1e0	Environmental → Water → Long-term	EF 3.1	kg	0
190ecc13-3e65-420d-b53c-aa9fe3c1b522	Environmental → Water → Ocean	EF 3.1	kg	2
044eeabc-473d-40ff-ad70-a2d7ed356c21	Environmental → Water → Surface water	EF 3.1	kg	2
3d680cb5-d79f-4c7d-82b7-a903e752ddb2	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-62ded48da20d7dac",
  "prefLabel": [
    {
      "@value": "Butyl Glycolate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Acetic acid, 2-hydroxy-, butyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:7397-62-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=7397-62-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, hydroxy-, butyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:7397-62-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=7397-62-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butoxycarbonylmethanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:7397-62-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=7397-62-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butyl 2-hydroxyacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:7397-62-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=7397-62-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butyl hydroxyacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:7397-62-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=7397-62-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Glycolic acid, butyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:7397-62-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=7397-62-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "n-Butyl glycolate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:7397-62-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=7397-62-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Polysolvan O",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:7397-62-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=7397-62-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C6H12O3"
      ],
      "attested_by": {
        "C6H12O3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:81882"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCOC(=O)CO"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "VFGRALUHHHDIQI-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "VFGRALUHHHDIQI-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:81882"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCOC(=O)CO"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCOC(=O)CO"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Butyl Glycolate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCOC(=O)CO"
          ]
        }
      ],
      "attested_by": {
        "CCCCOC(=O)CO": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C6H12O3/c1-2-3-4-9-6(8)5-7/h7H,2-5H2,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Butyl Glycolate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCOC(=O)CO"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C6H12O3/c1-2-3-4-9-6(8)5-7/h7H,2-5H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Butyl Glycolate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "Butyl Glycolate"
        ]
      },
      "attested_by": {
        "Butyl Glycolate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        132.159
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCOC(=O)CO"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCOC(=O)CO"
          ]
        }
      ],
      "attested_by": {
        "132.159": [
          "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": [
        132.078644
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCOC(=O)CO"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCOC(=O)CO"
          ]
        }
      ],
      "attested_by": {
        "132.078644": [
          "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=J39.924H",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:81882;CAS:7397-62-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[7397-62-8]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.028.174",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:81882;CAS:7397-62-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[7397-62-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=7397-62-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "7397-62-8"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID6044725",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:81882;CAS:7397-62-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[7397-62-8]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3H5QAS0HZX",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:81882;CAS:7397-62-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[7397-62-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/81882",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:81882;CAS:7397-62-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[7397-62-8]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3184386",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:81882;CAS:7397-62-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[7397-62-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27257204",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:81882;CAS:7397-62-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[7397-62-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "036ce7d0-77d8-425d-b22c-2754291c1b99",
    "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": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "7397-62-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=7397-62-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=7397-62-8"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "230-991-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=230-991-7"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "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"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Butyl Glycolate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard