Consensus flow list

Identity

Type
Neutral molecule
CAS
126-30-7
EC
204-781-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Neopentyl glycol

Alternative labels

19

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string SLCVBVWXLSEKPL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3
IUPAC name chemrof:IUPAC_name Neopentyl glycol
Molecular formula chemrof:molecular_formula C5H12O2
Molecular mass chemrof:molecular_mass 104.149
Monoisotopic mass chemrof:monoisotopic_mass 104.08373
SMILES string chemrof:smiles_string CC(C)(CO)CO

Known URLs

22

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
beilstein beilstein:605291 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=126-30-7 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=77498-68-1 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:143768 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.347 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0305 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8027036 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=55836 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=6366 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3184801 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/QI80HXD6S5 enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=2905.39.20.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.511I enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=130632 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/31344 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2811 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=017551 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/30918372 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31000715 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1368162 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q413855 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Neopentyl_glycol enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
579303f5-8558-402a-bdb4-b4afde01ae7a Environmental → Air → Aircraft cruise height EF 3.1 kg 4
c4e3c82e-f2a4-48cb-82f5-4b90e747734a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
a3ff4fb5-686c-48e3-9335-9ed8ee89f934 Environmental → Air → Indoor EF 3.1 kg 4
a3da4451-ac81-44e6-86f5-0eea34c09d3a Environmental → Air → Long-term EF 3.1 kg 0
87da1659-e7cc-4c69-8611-55ac5896b89a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
7d84da3e-c5a6-4037-8998-befa8a9215cf Environmental → Air → Unknown EF 3.1 kg 4
ba42523f-e7c9-4356-8a6d-eae38aa3ea5a Environmental → Ground → Agricultural EF 3.1 kg 4
ed6c5ecc-bd36-4aa5-8ef8-4c74e27a994b Environmental → Ground → Non-agricultural EF 3.1 kg 4
8d6f987a-c99f-4239-ad23-4cc014d61c12 Environmental → Ground → Unknown EF 3.1 kg 4
d3a3ec7a-a481-4557-94ee-b577991046ab Environmental → Water → Long-term EF 3.1 kg 0
499259ee-ff3f-4bb1-a3f2-dfa5f6e1dd16 Environmental → Water → Ocean EF 3.1 kg 4
21037013-3f0c-47fc-aca9-382437cd8deb Environmental → Water → Surface water EF 3.1 kg 4
1db9f4fa-1b9e-4b91-91e9-c8e55c65c65e Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-bb20d8ef7b806cce",
  "prefLabel": [
    {
      "@value": "Neopentyl glycol",
      "@language": "en",
      "@lang": "en",
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,3-dihydroxy-2,2-dimethylpropane",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,3-Propanediol, 2,2-dimethyl-",
      "@language": "en",
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        ],
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      }
    },
    {
      "@value": "2,2-Bis(hydroxymethyl)propane",
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      }
    },
    {
      "@value": "2,2-Dimethyl-1,3-dihydroxypropane",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2-dimethyl-1,3-propanediol",
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      }
    },
    {
      "@value": "2,2-Dimethyl-1,3-propylene glycol",
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      }
    },
    {
      "@value": "2,2-Dimethylolpropane",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2-Dimethylpropan-1,3-diol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "2,2-dimethylpropane-1,3-diol",
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "original name retained as altLabel"
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    },
    {
      "@value": "2,2-Dimethylpropanediol monoacrylate monomethacrylate",
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      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "2,2-Dimethyltrimethylene glycol",
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      }
    },
    {
      "@value": "3-Hydroxy-2,2-dimethylpropanol",
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      }
    },
    {
      "@value": "Dimethylolpropane",
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      }
    },
    {
      "@value": "Hydroxypivalyl alcohol",
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      }
    },
    {
      "@value": "Neeture N 40",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "neopentanediol",
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    },
    {
      "@value": "Neopentylene glycol",
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    },
    {
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    },
    {
      "@value": "NPG glycol",
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    "https://w3id.org/chemrof/IUPAC_name": {
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  "references": [
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