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Calcium Bis(7-methyloctanoate)

fo-456132f69384c7cc

Identity

Type
Chemical salt
CAS
53988-05-9
EC
258-901-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Calcium Bis(7-methyloctanoate)

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KTYKLJLZEBJWRK-UHFFFAOYSA-L, QSSGIYRIEKPVTG-UHFFFAOYSA-L
InChI2D string chemrof:inchi2d_string InChI=1S/2C9H18O2.Ca/c2*1-8(2)6-4-3-5-7-9(10)11;/h2*8H,3-7H2,1-2H3,(H,10,11);/q;;+2/p-2
IUPAC name chemrof:IUPAC_name Calcium Bis(7-methyloctanoate)
Molecular formula chemrof:molecular_formula C18H34CaO4
SMILES string chemrof:smiles_string CC(C)CCCCCC(=O)[O-].CC(C)CCCCCC(=O)[O-].[Ca+2]

Known URLs

8

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=53988-05-9 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.045.324 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.053.529 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4067515 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J98.113C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/23120470 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/62075 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q81994124 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b762f1dd-98e1-49a1-8b40-55c5834464ca Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c2e1ed74-c9f9-4ea4-8c7e-1bb6feffa7c8 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
226c2cb3-c5b9-4bde-82d1-bf0006d79d5a Environmental → Air → Indoor EF 3.1 kg 2
7fe5dbb4-3784-4b08-b4cb-38e267760a50 Environmental → Air → Long-term EF 3.1 kg 0
10a85c97-0740-4329-ae8a-6798e4b5124f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
25983c4e-3a39-4034-89cf-78481a2f3f8e Environmental → Air → Unknown EF 3.1 kg 2
5571d871-b9a6-4693-919a-76e79b172282 Environmental → Ground → Agricultural EF 3.1 kg 2
51be70e6-164b-4731-9685-097c5f42bb7e Environmental → Ground → Non-agricultural EF 3.1 kg 2
8c2d833c-6ec3-44fe-b3ed-3c13d0d24840 Environmental → Ground → Unknown EF 3.1 kg 2
07a500b1-ec70-4b92-b18a-1af75cadf016 Environmental → Water → Long-term EF 3.1 kg 0
2f6453c7-b08c-4240-b5cf-b37df3da7722 Environmental → Water → Ocean EF 3.1 kg 2
47553c9f-e6a0-4e5f-b66e-ed2e560fac43 Environmental → Water → Surface water EF 3.1 kg 2
2623266d-0c53-41a3-8825-de2440aab969 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-456132f69384c7cc",
  "prefLabel": [
    {
      "@value": "Calcium Bis(7-methyloctanoate)",
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      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Calcium isononanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isononanoic acid, calcium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isononanoic acid, calcium salt (2:1)",
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  "properties": {
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        "C18H34CaO4"
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        {
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      "rdfs:label": "InChIKey",
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          ]
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    },
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      "rdfs:label": "SMILES",
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      ],
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
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      ],
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      ],
      "attested_by": {
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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": {
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          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
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    {
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  ],
  "created_from": {
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    "seed_uuid": "07a500b1-ec70-4b92-b18a-1af75cadf016",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_ionic",
      "reason": "",
      "types": [
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      "provenance": {
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  },
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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  ]
}

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