3,5,5-trimethylhexyl Acetate

← Back to consensus flows

3,5,5-trimethylhexyl Acetate

UUID c33a089f-0dac-4f23-9829-37d0712c823f

Deprecated yes

Replaced By 9f238f8c-0d9e-424f-9779-e5c21dbffb96

Flow Object ID fo-60069ee8bffbfacc

Source EF 3.1

Context Environmental → Ground → Unknown

CAS Numbers 58430-94-7

EC Numbers 261-245-9

prefLabel

Language	Value	Provenance
`en`	`3,5,5-trimethylhexyl Acetate`

altLabel ⓘ

Language	Value	Provenance
`en`	`1-Hexanol, 3,5,5-trimethyl-, 1-acetate`
`en`	`1-Hexanol, 3,5,5-trimethyl-, acetate`
`en`	`Neononyl acetate`
`en`	`Vanoris`

References

Shared Properties

Predicate	Value
InChIKey	`DGKXDLCVQSQVBC-UHFFFAOYSA-N, LJSJTXAZFHYHMM-UHFFFAOYSA-N`
InChI	`InChI=1S/C11H22O2/c1-10(2)8-6-4-5-7-9-13-11(3)12/h10H,4-9H2,1-3H3, InChI=1S/C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h9H,6-8H2,1-5H3`
IUPAC name	`3,5,5-trimethylhexyl acetate, 3,5,5-trimethylhexyl ethanoate, 7-methyloctyl acetate, 7-methyloctyl ethanoate, acetic acid 3,5,5-trimethylhexyl ester, acetic acid 7-methyloctyl ester`
Molecular formula	`C11H22O2`
SMILES	`CC(C)CCCCCCOC(=O)C, CC(CCOC(=O)C)CC(C)(C)C`

Source List References

List	Version	Source Flow UUID	Source Flow Name
EF	3.1	`c33a089f-0dac-4f23-9829-37d0712c823f`	3,5,5-trimethylhexyl acetate

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field	Change Count	Latest Time	Transformers	Latest Comment
`altLabel`	1	`—`	consensus_match	group_key=3,5,5-trimethylhexylacetate\|\|dimension=Environmental > media=Ground > geography=Agricultural; cas=58430-94-7; added Common Chemistry CAS names as altLabel: 1-Hexanol, 3,5,5-trimethyl-, 1-acetate, 1-Hexanol, 3,5,5-trimethyl-, acetate, Neononyl acetate, Vanoris; object_uuid=fo-60069ee8bffbfacc
`cas_match_labels`	1	`—`	consensus_match	group_key=3,5,5-trimethylhexylacetate\|\|dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'58430-94-7': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-60069ee8bffbfacc: {'58430-94-7': 'exactMatch'}

Context Attributes

Attribute	Value
dimension	Environmental
media	Ground
geography	Unknown

Consensus Changes

Field	Old Value	New Value	Comment
`altLabel`	`None`	[{'@value': '1-Hexanol, 3,5,5-trimethyl-, 1-acetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:58430-94-7', 'https://commonchemistry.cas.org/detail?cas_rn=58430-94-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1-Hexanol, 3,5,5-trimethyl-, acetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:58430-94-7', 'https://commonchemistry.cas.org/detail?cas_rn=58430-94-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Neononyl acetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:58430-94-7', 'https://commonchemistry.cas.org/detail?cas_rn=58430-94-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Vanoris', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:58430-94-7', 'https://commonchemistry.cas.org/detail?cas_rn=58430-94-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}]	group_key=3,5,5-trimethylhexylacetate\|\|dimension=Environmental > media=Ground > geography=Agricultural; cas=58430-94-7; added Common Chemistry CAS names as altLabel: 1-Hexanol, 3,5,5-trimethyl-, 1-acetate, 1-Hexanol, 3,5,5-trimethyl-, acetate, Neononyl acetate, Vanoris; object_uuid=fo-60069ee8bffbfacc
`cas_match_labels`	`None`	`{'58430-94-7': 'exactMatch'}`	group_key=3,5,5-trimethylhexylacetate\|\|dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'58430-94-7': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-60069ee8bffbfacc: {'58430-94-7': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "c33a089f-0dac-4f23-9829-37d0712c823f",
  "name": null,
  "cas_numbers": [
    "58430-94-7"
  ],
  "ec_numbers": [
    "261-245-9"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Ground",
    "geography": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
    {
      "method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
      "name": "Ecotoxicity, freshwater",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 5.216
    },
    {
      "method_uuid": "7cfdcfcf-b222-4b26-888a-a55f9fbf7ac8",
      "name": "Human toxicity, non-cancer",
      "methodology": "Environmental Footprint",
      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 1.9763e-8
    },
    {
      "method_uuid": "8c3141e9-1f15-43b5-bff2-182e49893a46",
      "name": "Human toxicity, non-cancer_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 1.9763e-8
    },
    {
      "method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 5.216
    }
  ],
  "source": "EF 3.1",
  "identifier": "c33a089f-0dac-4f23-9829-37d0712c823f",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
    {
      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "c33a089f-0dac-4f23-9829-37d0712c823f",
      "source_flow_name": "3,5,5-trimethylhexyl acetate",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to soil",
          "Emissions to soil, unspecified"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "3,5,5-trimethylhexyl Acetate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "_sources": {
    "prefLabel": "normalize_name_case",
    "name": "bootstrap_labels",
    "synonyms": "bootstrap_labels",
    "context": "default_context_mapping",
    "context_iri": "default_context_mapping",
    "unit_iri": "unit_normalization",
    "properties": "enrich_references",
    "skos:definition": "enrich_references",
    "references": "enrich_references",
    "altLabel": "consensus_match",
    "cas_match_labels": "consensus_match"
  },
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-grou-unkn",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C11H22O2"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:42745",
          "CID:162413"
        ],
        "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "DGKXDLCVQSQVBC-UHFFFAOYSA-N",
        "LJSJTXAZFHYHMM-UHFFFAOYSA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:42745",
          "CID:162413"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CC(C)CCCCCCOC(=O)C",
        "CC(CCOC(=O)C)CC(C)(C)C"
      ],
      "rdfs:label": "SMILES",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:42745",
          "CID:162413"
        ],
        "prov:wasDerivedFrom": "pubchem.props.SMILES"
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C11H22O2/c1-10(2)8-6-4-5-7-9-13-11(3)12/h10H,4-9H2,1-3H3",
        "InChI=1S/C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h9H,6-8H2,1-5H3"
      ],
      "rdfs:label": "InChI",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:42745",
          "CID:162413"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChI"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "3,5,5-trimethylhexyl acetate",
        "3,5,5-trimethylhexyl ethanoate",
        "7-methyloctyl acetate",
        "7-methyloctyl ethanoate",
        "acetic acid 3,5,5-trimethylhexyl ester",
        "acetic acid 7-methyloctyl ester"
      ],
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:42745",
          "CID:162413"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    }
  },
  "skos:definition": [],
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J74.802A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:42745;CAS:58430-94-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[58430-94-7]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.049.890",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:42745;CAS:58430-94-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[58430-94-7]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.055.659",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:42745;CAS:58430-94-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[58430-94-7]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=58430-94-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "58430-94-7"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID0041270",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:42745;CAS:58430-94-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[58430-94-7]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID4041577",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:162413;CAS:58430-94-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[58430-94-7]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9HMD71U17Z",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:42745;CAS:58430-94-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[58430-94-7]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Z6Z59LRU9X",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:162413;CAS:58430-94-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[58430-94-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/162413",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:162413;CAS:58430-94-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[58430-94-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/42745",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:42745;CAS:58430-94-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[58430-94-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#1993",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:42745;CAS:58430-94-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[58430-94-7]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3188283",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:42745;CAS:58430-94-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[58430-94-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27295086",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:162413;CAS:58430-94-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[58430-94-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q2823829",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:42745;CAS:58430-94-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[58430-94-7]"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-Hexanol, 3,5,5-trimethyl-, 1-acetate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:58430-94-7",
          "https://commonchemistry.cas.org/detail?cas_rn=58430-94-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Hexanol, 3,5,5-trimethyl-, acetate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:58430-94-7",
          "https://commonchemistry.cas.org/detail?cas_rn=58430-94-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Neononyl acetate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:58430-94-7",
          "https://commonchemistry.cas.org/detail?cas_rn=58430-94-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Vanoris",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:58430-94-7",
          "https://commonchemistry.cas.org/detail?cas_rn=58430-94-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "cas_match_labels": {
    "58430-94-7": "exactMatch"
  },
  "http://www.w3.org/2002/07/owl#deprecated": true,
  "http://purl.org/dc/terms/isReplacedBy": "urn:uuid:9f238f8c-0d9e-424f-9779-e5c21dbffb96",
  "is_replaced_by_uuid": "9f238f8c-0d9e-424f-9779-e5c21dbffb96",
  "flow_object_id": "fo-60069ee8bffbfacc"
}