Consensus flow list

Octane-1-thiol

fo-b77a2c277d9efa62

Identity

Type
Neutral molecule
CAS
111-88-6
EC
203-918-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Octane-1-thiol

Alternative labels

15

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string KZCOBXFFBQJQHH-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
IUPAC name chemrof:IUPAC_name Octane-1-thiol
Molecular formula chemrof:molecular_formula C8H18S
Molecular mass chemrof:molecular_mass 146.299
Monoisotopic mass chemrof:monoisotopic_mass 146.11292, 146.112922
SMILES string chemrof:smiles_string CCCCCCCCS

Known URLs

35

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=111-88-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:188351 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.562 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1493 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.7852.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4026894 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=41903 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3182056 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/42GO2PA46L enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0243979 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.116K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8144 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1228 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=018219 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/10517148 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17252789 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17719597 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18211108 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19778022 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20714578 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22849140 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23519474 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23545324 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30625535 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31408346 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32375074 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33561741 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33625852 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/34037376 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/34182040 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/34198766 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/35193051 enrich_references.chebi_xrefs
reaxys reaxys:1733101 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q11883826 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/1-Octanethiol enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
1a9e24c9-cba8-4425-86e8-e55fe1553ea5 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
aebe37fb-84d2-417d-a426-e583d0aec6d3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
4e1ccec2-f688-48f9-bec2-dc8ad892eeb8 Environmental → Air → Indoor EF 3.1 kg 4
c9b54a03-da0c-4efe-8ac9-3415d599edc7 Environmental → Air → Long-term EF 3.1 kg 0
3646ab16-73eb-4a22-b535-bc386edfd32e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
0fd93add-1647-402a-8dbd-2726c23012a4 Environmental → Air → Unknown EF 3.1 kg 4
f266d243-2c15-4fbc-8f8e-8f15bf3a244d Environmental → Ground → Agricultural EF 3.1 kg 4
589d143b-00e8-4885-8903-27d0af5812ac Environmental → Ground → Non-agricultural EF 3.1 kg 4
5b370472-c187-414c-9a74-8370eeaafe6a Environmental → Ground → Unknown EF 3.1 kg 4
d5a5c671-5edf-42d7-9be6-6651e1cfd950 Environmental → Water → Long-term EF 3.1 kg 0
9842fd64-4e1d-4cda-8217-852cd5e041b9 Environmental → Water → Ocean EF 3.1 kg 4
8d6e51d9-3dd0-4eaf-878d-a69c2d98a74c Environmental → Water → Surface water EF 3.1 kg 4
8580f70f-7fff-4d5c-864d-9c23c9d4dd43 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-b77a2c277d9efa62",
  "prefLabel": [
    {
      "@value": "Octane-1-thiol",
      "@language": "en",
      "@lang": "en",
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-mercaptooctane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1-octanethiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "http://purl.obolibrary.org/obo/CHEBI_188351"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1-octyl mercaptan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1-octylthiol",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "mercaptan C8",
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    },
    {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "n-octanethiolate",
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      "provenance": {
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    },
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      }
    },
    {
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    },
    {
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      }
    },
    {
      "@value": "octylmercaptan",
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    },
    {
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    },
    {
      "@value": "Thiokalcol 08",
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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          "prov:hadPrimarySource": [
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    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
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      "attested_by": {
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      ],
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      },
      "attested_by": {
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      }
    }
  },
  "references": [
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      "provenance": {
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    {
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    {
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