Isooctadecyl Hexadecanoate

Hexadecanoic acid, isooctadecyl ester
Isooctadecyl palmitate
Isostearyl palmitate
Loronate OP
Protachem IPP
Protachem ISP

Property	Value
InChI2D key string chemrof:inchi2d_key_string	SAMYFBLRCRWESN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C34H68O2/c1-4-5-6-7-8-9-10-12-16-19-22-25-28-31-34(35)36-32-29-26-23-20-17-14-11-13-15-18-21-24-27-30-33(2)3/h33H,4-32H2,1-3H3
IUPAC name chemrof:IUPAC_name	Isooctadecyl Hexadecanoate
Molecular formula chemrof:molecular_formula	C34H68O2
Molecular mass chemrof:molecular_mass	508.916
Monoisotopic mass chemrof:monoisotopic_mass	508.521931
SMILES string chemrof:smiles_string	CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C

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=72576-80-8	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.069.723	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID70222898	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9EHU0R7ER1	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.803.344A	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/11443583	enrich_references.pubchem_compound
rxnav.nlm.nih.gov	https://rxnav.nlm.nih.gov/id/rxnorm/1368901	enrich_references.pubchem_identifier_url
Wikidata	https://www.wikidata.org/wiki/Q27272445	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
2d8e644b-5a1f-47c9-83f9-576aa1f0e461	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
ff0202a0-03e9-4b2a-89a7-e41c609783c4	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
ffc88069-42d8-485b-bb9c-61d4131da4a1	Environmental → Air → Indoor	EF 3.1	kg	4
5b2a68a6-f94b-4fbb-a639-79c4eeec1975	Environmental → Air → Long-term	EF 3.1	kg	0
54bcc1d7-24c6-4a7e-91f4-993ecf9e4a84	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
0976ba81-24f1-4c46-ba45-6931ac226bff	Environmental → Air → Unknown	EF 3.1	kg	4
90ef8e0c-37c9-462b-8f84-06a4f74ba2ba	Environmental → Ground → Agricultural	EF 3.1	kg	4
e7901313-5aec-433d-9ec0-bb3d9921ec05	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
58d02bf3-3d95-487b-a7a5-576013a8675d	Environmental → Ground → Unknown	EF 3.1	kg	4
86e25f12-8e3f-491e-8839-b6f34de7e158	Environmental → Water → Long-term	EF 3.1	kg	0
038ddb2a-ce4f-45e0-a5cf-dde7c81347c5	Environmental → Water → Ocean	EF 3.1	kg	4
02f78225-0958-4090-874e-dd2beaa8cf22	Environmental → Water → Surface water	EF 3.1	kg	4
ad7a01b6-6911-47ba-b6a9-4afb60792350	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-e70cbe9c59a62c55",
  "prefLabel": [
    {
      "@value": "Isooctadecyl Hexadecanoate",
      "@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": "Hexadecanoic acid, isooctadecyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:72576-80-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72576-80-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isooctadecyl palmitate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:72576-80-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72576-80-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isostearyl palmitate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:72576-80-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72576-80-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Loronate OP",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:72576-80-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72576-80-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Protachem IPP",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:72576-80-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72576-80-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Protachem ISP",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:72576-80-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72576-80-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C34H68O2"
      ],
      "attested_by": {
        "C34H68O2": [
          "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:11443583"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "SAMYFBLRCRWESN-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "SAMYFBLRCRWESN-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:11443583"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Isooctadecyl Hexadecanoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C34H68O2/c1-4-5-6-7-8-9-10-12-16-19-22-25-28-31-34(35)36-32-29-26-23-20-17-14-11-13-15-18-21-24-27-30-33(2)3/h33H,4-32H2,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Isooctadecyl Hexadecanoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C34H68O2/c1-4-5-6-7-8-9-10-12-16-19-22-25-28-31-34(35)36-32-29-26-23-20-17-14-11-13-15-18-21-24-27-30-33(2)3/h33H,4-32H2,1-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Isooctadecyl Hexadecanoate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "Isooctadecyl Hexadecanoate"
        ]
      },
      "attested_by": {
        "Isooctadecyl Hexadecanoate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        508.916
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C"
          ]
        }
      ],
      "attested_by": {
        "508.916": [
          "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": [
        508.521931
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C"
          ]
        }
      ],
      "attested_by": {
        "508.521931": [
          "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=J3.803.344A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11443583;CAS:72576-80-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[72576-80-8]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.069.723",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11443583;CAS:72576-80-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[72576-80-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=72576-80-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "72576-80-8"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID70222898",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11443583;CAS:72576-80-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[72576-80-8]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9EHU0R7ER1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11443583;CAS:72576-80-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[72576-80-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/11443583",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11443583;CAS:72576-80-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[72576-80-8]"
      }
    },
    {
      "@id": "https://rxnav.nlm.nih.gov/id/rxnorm/1368901",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11443583;CAS:72576-80-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[72576-80-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27272445",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11443583;CAS:72576-80-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[72576-80-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "02f78225-0958-4090-874e-dd2beaa8cf22",
    "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": [
        "72576-80-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=72576-80-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=72576-80-8"
        }
      ],
      "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": [
        "276-719-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=276-719-0"
      ],
      "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

Isooctadecyl Hexadecanoate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard