Consensus flow list

Identity

Type
Neutral molecule
CAS
626-93-7
EC
210-971-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Hexan-2-ol

Alternative labels

11

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string QNVRIHYSUZMSGM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3
IUPAC name chemrof:IUPAC_name Hexan-2-ol
Molecular formula chemrof:molecular_formula C6H14O
Molecular mass chemrof:molecular_mass 102.177
Monoisotopic mass chemrof:monoisotopic_mass 102.104465, 102.10447
SMILES string chemrof:smiles_string CCCCC(C)O

Known URLs

36

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
agr agr:IND601242539 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=54972-97-3 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=626-93-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88370 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.975 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0488 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.11794.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID30893088 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3706 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL45425 enrich_references.pubchem_identifier_url
foodb.food foodb.food:FDB004514 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9CDT0V6T4P enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0061886 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.693D enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA05000467 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA05000467 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=3325 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-18993 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12297 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2282 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/10469537 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11446806 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22936621 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24657864 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26369156 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26476310 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30758196 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31461927 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32772709 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33276068 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33671950 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/6296504 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/734671 enrich_references.chebi_xrefs
reaxys reaxys:1718996 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q77003 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/2-Hexanol enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
834ee435-0687-4567-8883-f852033d6eff Environmental → Air → Aircraft cruise height EF 3.1 kg 2
a1426c52-6026-4838-90d9-1864d3ed489a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
0c4c7fe6-d929-43c8-a006-24b8989e7a5f Environmental → Air → Indoor EF 3.1 kg 2
7c78306f-3234-484e-a527-60c0299c2358 Environmental → Air → Long-term EF 3.1 kg 0
1a891855-e789-49e8-b811-d2befda97b3e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
34badff1-c934-45a9-a874-09381775fdb2 Environmental → Air → Unknown EF 3.1 kg 2
1a2dc09e-79d2-40cf-86a0-37ada55684b0 Environmental → Ground → Agricultural EF 3.1 kg 2
88199b0e-59e3-4832-85eb-eeec5802742e Environmental → Ground → Non-agricultural EF 3.1 kg 2
77f4e355-dd7c-4a91-9926-134a272fc168 Environmental → Ground → Unknown EF 3.1 kg 2
0dbc6078-ae30-4e22-bbca-0898db772134 Environmental → Water → Long-term EF 3.1 kg 0
faa72514-ab72-45e5-96d9-e6b4a8e26d30 Environmental → Water → Ocean EF 3.1 kg 2
7bcbb77e-c4b2-49cb-8ddd-052f3f9f2707 Environmental → Water → Surface water EF 3.1 kg 2
82fc03e2-9c9a-45aa-8b56-b3d465d934e7 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-27d30711ab2ee873",
  "prefLabel": [
    {
      "@value": "Hexan-2-ol",
      "@language": "en",
      "@lang": "en",
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "legacy name field"
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    }
  ],
  "altLabel": [
    {
      "@value": "(±)-1-Methyl-1-pentanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(±)-2-Hexanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "1-methyl-1-pentanol",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-hexanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-hexyl alcohol",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-hydroxyhexane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "DL-Hexan-2-ol",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "n-butylmethylcarbinol",
      "@language": "en",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "n-C4H9CH(OH)CH3",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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    },
    {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "sec-hexyl alcohol",
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      "provenance": {
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  "properties": {
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