Consensus flow list

Identity

Type
Neutral molecule
CAS
25103-09-7
EC
246-613-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 6-methylheptyl Sulfanylacetate

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string RZBBHEJLECUBJT-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H20O2S/c1-9(2)6-4-3-5-7-12-10(11)8-13/h9,13H,3-8H2,1-2H3
IUPAC name chemrof:IUPAC_name 6-methylheptyl Sulfanylacetate
Molecular formula chemrof:molecular_formula C10H20O2S
Molecular mass chemrof:molecular_mass 204.335
Monoisotopic mass chemrof:monoisotopic_mass 204.118401
SMILES string chemrof:smiles_string CC(C)CCCCCOC(=O)CS

Known URLs

9

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=106-76-3 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=25103-09-7 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.042.361 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20274221 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1889775 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3404M9ZDTB enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J71.008C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/34306 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27256307 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9a29e9a1-1e88-42c6-ba1a-f65f70e31ab0 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
f030f7a8-ac55-4f31-a282-438e06f4bdf3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
91beac98-5282-4f85-8874-f9bcad6868b3 Environmental → Air → Indoor EF 3.1 kg 2
b1eaf57e-bf41-4ec9-b155-d4d177e12d4d Environmental → Air → Long-term EF 3.1 kg 0
6ed2ae85-a8a4-448c-ac84-cd0c33d1457a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
f48dd635-77e9-4bd3-b6ed-8b94064a264a Environmental → Air → Unknown EF 3.1 kg 2
cc04802f-6e2b-4999-83e1-0bc4c344c455 Environmental → Ground → Agricultural EF 3.1 kg 2
88093045-3596-40ff-a467-7897bdd75660 Environmental → Ground → Non-agricultural EF 3.1 kg 2
481d934b-9ec5-4df3-b2cd-38839d7c2c8a Environmental → Ground → Unknown EF 3.1 kg 2
818508ba-97af-4b54-8cac-c5e51bece5b4 Environmental → Water → Long-term EF 3.1 kg 0
78e31b48-2401-4aa8-9f09-8bb523b40fb5 Environmental → Water → Ocean EF 3.1 kg 2
6406d8e2-5f3d-4337-b4f2-8b4454b5d128 Environmental → Water → Surface water EF 3.1 kg 2
701eb944-426e-4c30-99a0-651f93142614 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-ca86bb0e77b599d7",
  "prefLabel": [
    {
      "@value": "6-methylheptyl Sulfanylacetate",
      "@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": "Acetic acid, 2-mercapto-, isooctyl ester",
      "@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": "Acetic acid, mercapto-, isooctyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isooctyl 2-mercaptoacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isooctyl alcohol, mercaptoacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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      }
    },
    {
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        ],
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    },
    {
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    "https://w3id.org/chemrof/monoisotopic_mass": {
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}

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