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3-(diisobutoxy-thiophosphorylsulfanyl)-2-methyl-propionic Acid

fo-aa771a6147153406

Identity

Type
Neutral molecule
CAS
268567-32-4
EC
434-070-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3-(diisobutoxy-thiophosphorylsulfanyl)-2-methyl-propionic Acid

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string NPRQLWMILWHEDI-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H25O4PS2/c1-9(2)6-15-17(18,16-7-10(3)4)19-8-11(5)12(13)14/h9-11H,6-8H2,1-5H3,(H,13,14)
IUPAC name chemrof:IUPAC_name 3-(diisobutoxy-thiophosphorylsulfanyl)-2-methyl-propionic Acid
Molecular formula chemrof:molecular_formula C12H25O4PS2
Molecular mass chemrof:molecular_mass 328.436
Monoisotopic mass chemrof:monoisotopic_mass 328.093188
SMILES string chemrof:smiles_string CC(C)COP(=S)(OCC(C)C)SCC(C)C(=O)O

Known URLs

6

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=268567-32-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.121.499 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60870302 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.782.072E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/57357853 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q82855070 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9b67074b-bfbf-430c-aded-b07ceb05a74c Environmental → Air → Aircraft cruise height EF 3.1 kg 4
d7924bf1-0f6d-4f9c-99b0-7f57aab7e1dd Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
2c45b11d-5417-41ad-84f1-fe8c0ed51021 Environmental → Air → Indoor EF 3.1 kg 4
f42fdab4-2e21-4f86-beb0-0cba1f0f455f Environmental → Air → Long-term EF 3.1 kg 0
c4c7d89a-ee80-40c8-b6b5-a84fae8f1adb Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
d11b6639-3676-4d12-ab7a-1417d92776ca Environmental → Air → Unknown EF 3.1 kg 4
ce22e96d-ffc7-4fee-9dc5-bc7d2a617c6f Environmental → Ground → Agricultural EF 3.1 kg 4
3b327a75-520e-4798-90b9-bb51da9593c5 Environmental → Ground → Non-agricultural EF 3.1 kg 4
4193ba21-555f-4dec-876a-ee69ce77ebe0 Environmental → Ground → Unknown EF 3.1 kg 4
5a5dca23-bdbb-4d29-95c3-d9540dc2590e Environmental → Water → Long-term EF 3.1 kg 0
aa26cba6-7b8e-49ad-b010-508563b7779b Environmental → Water → Ocean EF 3.1 kg 4
0603a311-e4dd-4142-bba1-30c796dcafb5 Environmental → Water → Surface water EF 3.1 kg 4
62a6da52-24d9-41e9-9e0d-667ab6ff698b Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-aa771a6147153406",
  "prefLabel": [
    {
      "@value": "3-(diisobutoxy-thiophosphorylsulfanyl)-2-methyl-propionic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "3-(O,O-Diisobutyldithiophosphoryl)-2-methylpropanoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-[[Bis(2-methylpropoxy)phosphinothioyl]thio]-2-methylpropanoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propanoic acid, 3-[[bis(2-methylpropoxy)phosphinothioyl]thio]-2-methyl-",
      "@language": "en",
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      "provenance": {
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  "properties": {
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      },
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    "https://w3id.org/chemrof/IUPAC_name": {
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      "attested_by": {
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    },
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      "rdfs:label": "Monoisotopic mass",
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      ],
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        ]
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  },
  "references": [
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  ],
  "created_from": {
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    "seed_uuid": "0603a311-e4dd-4142-bba1-30c796dcafb5",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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  "classifications": {
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  ]
}

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