Consensus flow list

Identity

Type
Neutral molecule
CAS
30374-01-7
EC
250-157-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Isooctyl 3-mercaptopropionate

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ZHUWXKIPGGZNJW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H22O2S/c1-10(2)6-4-3-5-8-13-11(12)7-9-14/h10,14H,3-9H2,1-2H3
IUPAC name chemrof:IUPAC_name Isooctyl 3-mercaptopropionate
Molecular formula chemrof:molecular_formula C11H22O2S
Molecular mass chemrof:molecular_mass 218.362
Monoisotopic mass chemrof:monoisotopic_mass 218.134051
SMILES string chemrof:smiles_string CC(C)CCCCCOC(=O)CCS

Known URLs

11

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=30374-01-7 enrich_references.consensus_cas_link
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=89136-90-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.045.583 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.081.310 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID70274150 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3184500 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/GQ2YYL7PUF enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J249.969J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/104386 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72485482 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q81977431 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e8a04117-b6f7-4a33-9209-dc41c846bd44 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
63cba08f-e436-42ad-a43a-7fcc05f59f86 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
d3fb49ac-5050-404f-974a-aebfa3b58fbe Environmental → Air → Indoor EF 3.1 kg 2
9a449acd-6a50-46f0-a755-834a72da8d28 Environmental → Air → Long-term EF 3.1 kg 0
3a264874-0f00-4d5e-937e-b900f97f9ebd Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
af4eb5fa-918a-45de-a109-c1873092b352 Environmental → Air → Unknown EF 3.1 kg 2
bb58fb5d-cdc7-4f98-8dc1-f0a16c7481b5 Environmental → Ground → Agricultural EF 3.1 kg 2
6342eb2b-7610-4acd-af85-a40e209176b4 Environmental → Ground → Non-agricultural EF 3.1 kg 2
b3e1ccdf-5335-45da-a4c6-36823f0c75f8 Environmental → Ground → Unknown EF 3.1 kg 2
b011480f-98ff-4fa4-9f43-8d3b4bbdd478 Environmental → Water → Long-term EF 3.1 kg 0
e6985b13-2e90-4c30-8bc2-46d039ff794e Environmental → Water → Ocean EF 3.1 kg 2
8b89b27c-6b82-473e-93c2-e42c6043e0fd Environmental → Water → Surface water EF 3.1 kg 2
e6beefae-60eb-484d-ae9a-04072527a457 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-aaf867e077e04391",
  "prefLabel": [
    {
      "@value": "Isooctyl 3-mercaptopropionate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Isooctyl 3-mercaptopropioate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=30374-01-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isooctyl mercaptopropionate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isooctyl β-mercaptopropionate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propanoic acid, 3-mercapto-, isooctyl ester",
      "@language": "en",
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      "provenance": {
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    },
    {
      "@value": "Propionic acid, 3-mercapto-, isooctyl ester",
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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}

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