Consensus flow list

Identity

Type
Neutral molecule
CAS
107-41-5
EC
203-489-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-methylpentane-2,4-diol

Alternative labels

19

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string SVTBMSDMJJWYQN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3
IUPAC name chemrof:IUPAC_name 2-methylpentane-2,4-diol
Molecular formula chemrof:molecular_formula C6H14O2
Molecular mass chemrof:molecular_mass 118.176
Monoisotopic mass chemrof:monoisotopic_mass 118.09938
SMILES string chemrof:smiles_string CC(O)CC(C)(C)O

Known URLs

25

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=107-41-5 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/SAC5C10.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62995 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.173 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0660 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5021885 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8098 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2104293 enrich_references.pubchem_identifier_url
glycosmos.org https://glycosmos.org/glycans/show/G71802UT enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/KEH0A3F75J enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=2905.39.60.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.614E enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D04439 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C77469 enrich_references.pubchem_identifier_url
patent patent:WO2010048675 enrich_references.chebi_xrefs
ppdb ppdb:1315 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7870 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/14524450 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20185893 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/2529099 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/886995 enrich_references.chebi_xrefs
reaxys reaxys:1098298 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1305548 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q2792203 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/2-Methyl-2,4-pentanediol enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
c475a5f3-3d14-4385-b0f7-ae6037cf533a Environmental → Air → Aircraft cruise height EF 3.1 kg 4
367bbf12-7ace-49a5-acb0-a1235f8a0879 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
f8a5cb16-7c7b-4c52-bf4f-0d056e33b6ef Environmental → Air → Indoor EF 3.1 kg 4
75bd5856-080e-4a1b-87ff-e51e0e430570 Environmental → Air → Long-term EF 3.1 kg 0
85865785-11ad-42d0-8352-f5c36f64dac3 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
40c45186-151c-473f-8ae7-9f78ebe3d463 Environmental → Air → Unknown EF 3.1 kg 4
708b05cf-be80-4a11-b47d-3e93cb306f20 Environmental → Ground → Agricultural EF 3.1 kg 4
dd6c3c37-b942-4ad9-8ca3-e6f398c68731 Environmental → Ground → Non-agricultural EF 3.1 kg 4
82cc9cec-d5b7-448b-a930-a610a10e17fa Environmental → Ground → Unknown EF 3.1 kg 4
f9d008c2-28d3-41ae-b3b0-e2b6dc8a600d Environmental → Water → Long-term EF 3.1 kg 0
e381b5ff-19f6-4323-b25d-a2776fa255a2 Environmental → Water → Ocean EF 3.1 kg 4
19fc455b-d5fe-4fc1-838c-4b6877023a55 Environmental → Water → Surface water EF 3.1 kg 4
2534575e-80a1-48d8-b13b-1d5661b50381 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-5ff05efb236c1121",
  "prefLabel": [
    {
      "@value": "2-methylpentane-2,4-diol",
      "@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": "(±)-2-Methyl-2,4-pentanediol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:107-41-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-41-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,1,3-trimethyl-1,3-propanediol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_62995"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,1,3-Trimethyltrimethylenediol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_62995"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,3,3-trimethyl-1,3-propanediol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_62995"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,3-dimethyl-3-hydroxybutanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_62995"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,4-Dihydroxy-2-methylpentane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_62995"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,4-Pentanediol, 2-methyl-",
      "@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=107-41-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Methyl pentane-2,4-diol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_62995"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Methyl-2,4-pentandiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Methyl-2,4-pentanediol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_62995"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-Methyl-2,4-pentanediol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_62995"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "alpha,alpha,alpha'-trimethyltrimethylene glycol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_62995"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Diolane",
      "@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=107-41-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexalene glycol",
      "@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=107-41-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexasol",
      "@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=107-41-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexylene glycol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Isohexanediol",
      "@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=107-41-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=107-41-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "α,α,α′-Trimethyltrimethylene glycol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C6H14O2"
      ],
      "attested_by": {
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      },
      "rdfs:label": "Molecular formula",
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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          "prov:hadPrimarySource": [
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
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      "provenance": [
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3"
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "SVTBMSDMJJWYQN-UHFFFAOYSA-N"
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      },
      "rdfs:label": "InChIKey",
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "@value": [
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      ],
      "attested_by": {
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      },
      "rdfs:label": "Molecular mass",
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      "@value": [
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      ],
      "attested_by": {
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      },
      "rdfs:label": "Monoisotopic mass",
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    },
    "https://w3id.org/chemrof/elemental_charge": {
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      "@value": [
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      ],
      "attested_by": {
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi.basic_property_values.charge"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-methylpentane-2,4-diol"
      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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      },
      "attested_by": {
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