Consensus flow list

Identity

Type
Neutral molecule
CAS
10233-13-3
EC
233-560-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Isopropyl Laurate

Alternative labels

9

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string UJPPXNXOEVDSRW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3
IUPAC name chemrof:IUPAC_name Isopropyl Laurate
Molecular formula chemrof:molecular_formula C15H30O2
Molecular mass chemrof:molecular_mass 242.403
Monoisotopic mass chemrof:monoisotopic_mass 242.22458
SMILES string chemrof:smiles_string CCCCCCCCCCCC(=O)OC(C)C

Known URLs

24

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=10233-13-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89676 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.030.496 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3041904 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/U0JQ94LABM enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0059820 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J183.057K enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA07010674 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA07010674 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=4319 enrich_references.pubchem_identifier_url
patent patent:US6955818 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:56S enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/25068 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/19768121 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20730965 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20809147 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21841907 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22174797 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23941649 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24085780 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24421258 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26396194 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1363434 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q5971737 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
4dcd3ba7-60a7-4517-a5cd-3aa57c74ddf3 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
860e35c2-13d5-476c-b932-f06c2f8b3629 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
8c995044-9938-4b96-b21a-6aa140a801a7 Environmental → Air → Indoor EF 3.1 kg 4
6e0494f3-1134-4187-a3a7-c9f0698b0aeb Environmental → Air → Long-term EF 3.1 kg 0
ea722f08-145d-428d-b9ff-e92f56b300e8 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
40651a1f-b1e2-49cf-bb3f-b129c43eeb8d Environmental → Air → Unknown EF 3.1 kg 4
444c6f62-d72b-4ee6-9d31-9a263c10bdf8 Environmental → Ground → Agricultural EF 3.1 kg 4
612ff0ba-0e08-482c-925b-899fd9e01b3b Environmental → Ground → Non-agricultural EF 3.1 kg 4
bc44e5be-6bbe-4014-96c5-200035336027 Environmental → Ground → Unknown EF 3.1 kg 4
de61c92f-58e6-4c6d-8fb0-5c08b7ca8211 Environmental → Water → Long-term EF 3.1 kg 0
d16553fa-8b77-42f6-9178-ba12b16f1262 Environmental → Water → Ocean EF 3.1 kg 4
06f07503-a2e6-4846-8a4f-da34ccd8f5aa Environmental → Water → Surface water EF 3.1 kg 4
810f5f05-8b9a-4e53-b250-704c42b4e42f Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-25e4fc6fea6e6c49",
  "prefLabel": [
    {
      "@value": "Isopropyl Laurate",
      "@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-methylethyl dodecanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_89676"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Dodecanoic acid isopropyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10233-13-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10233-13-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "dodecanoic acid methyl ethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Dodecanoic acid, 1-methylethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10233-13-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10233-13-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Emcol-IL",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10233-13-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "isopropyl dodecanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_89676"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Lauric acid, isopropyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10233-13-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10233-13-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Loxanol MI 6460",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10233-13-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "propan-2-yl dodecanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    }
  ],
  "properties": {
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        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)OC(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
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      ],
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        },
        {
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          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)OC(C)C"
          ]
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      ],
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "UJPPXNXOEVDSRW-UHFFFAOYSA-N"
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "attested_by": {
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      "rdfs:label": "Molecular mass",
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
      "@value": [
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      "provenance": {
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      "attested_by": {
        "Isopropyl Laurate": [
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  },
  "references": [
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