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Methylpentynol

fo-61b740792eb6daac

Identity

Type
Neutral molecule
CAS
77-75-8
EC
201-055-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Methylpentynol

Alternative labels

42

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string QXLPXWSKPNOQLE-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3
IUPAC name chemrof:IUPAC_name (±)-3-Methylpent-1-yn-3-ol
Molecular formula chemrof:molecular_formula C6H10O
Molecular mass chemrof:molecular_mass 98.145
Monoisotopic mass chemrof:monoisotopic_mass 98.07316, 98.073165
SMILES string chemrof:smiles_string C#CC(C)(O)CC

Known URLs

20

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=77-75-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:134752 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.960 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5021756 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB13733 enrich_references.pubchem_identifier_url
drugcentral drugcentral:1687 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/1687 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=28797 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=975 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL501613 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/B017BC5B1N enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0245924 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.212I enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D07332 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=154518 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C76098 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6494 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=551103 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q412090 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Methylpentynol enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
867ea9eb-1e12-4688-9031-65ce1dbe1e4b Environmental → Air → Aircraft cruise height EF 3.1 kg 2
286ff3ed-ae72-4597-9f5a-fcf082d2af97 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
9d3eaa42-8e7f-4349-9941-2a453c31aaf6 Environmental → Air → Indoor EF 3.1 kg 2
2a491b19-818c-48f8-a8fe-ae46817ddab8 Environmental → Air → Long-term EF 3.1 kg 0
2003449f-c87d-4db0-b436-0990d38c4a32 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
bf47bcda-6a89-48ac-8068-f93270f41093 Environmental → Air → Unknown EF 3.1 kg 2
548d3651-b213-47df-b390-54c236d5dddc Environmental → Ground → Agricultural EF 3.1 kg 2
1f3ba1ae-77b8-4122-be97-19b848fb99d7 Environmental → Ground → Non-agricultural EF 3.1 kg 2
f4cd819f-01c2-4643-b229-782dec0055bc Environmental → Ground → Unknown EF 3.1 kg 2
bba7a780-0cdd-40a0-b5d9-1ac72e6eedb9 Environmental → Water → Long-term EF 3.1 kg 0
d7220af0-b1c7-42d0-9193-83111c300c95 Environmental → Water → Ocean EF 3.1 kg 2
aca07711-6efc-4f32-8643-16e985390d16 Environmental → Water → Surface water EF 3.1 kg 2
abe35c6d-6e64-4c8f-b4f5-a4571affafcc 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-61b740792eb6daac",
  "prefLabel": [
    {
      "@value": "Methylpentynol",
      "@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": "(±)-3-Methylpent-1-yn-3-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:77-75-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=77-75-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Pentyn-3-ol, 3-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "CAS:77-75-8",
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          "https://commonchemistry.cas.org/detail?cas_rn=77-75-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Butanol, 2-ethynyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Ethynyl-2-butanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=77-75-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Hydroxy-3-methyl-1-pentyne",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methyl-1-pentyn-3-ol",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methyl-1-pentyne-3-ol",
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      }
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      }
    },
    {
      "@value": "3-Methylpent-1-yn-3-ol",
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      "@value": "Anti-stress",
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      "@value": "Apridol",
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    {
      "@value": "atemorin",
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      "@value": "Atempol",
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      "@value": "Citodorm",
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    },
    {
      "@value": "Dormalest",
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    },
    {
      "@value": "Dormosan",
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    },
    {
      "@value": "Ethynylethylmethylcarbinol",
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        ],
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      }
    },
    {
      "@value": "Formison",
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        ],
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      }
    },
    {
      "@value": "Hesofen",
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    },
    {
      "@value": "Hexofen",
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        ],
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      }
    },
    {
      "@value": "Imnudorm",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "melpintol",
      "@language": "en",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "meparfynol",
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      }
    },
    {
      "@value": "methylparafynol",
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      }
    },
    {
      "@value": "Oblivon",
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    },
    {
      "@value": "Olfine P",
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      }
    },
    {
      "@value": "Pentadorm",
      "@language": "en",
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      }
    },
    {
      "@value": "Pentinol",
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        ],
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      }
    },
    {
      "@value": "Pentydorm",
      "@language": "en",
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      "provenance": {
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    },
    {
      "@value": "Perlopal",
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        ],
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      }
    },
    {
      "@value": "Riposon",
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