Brightway Flows 1.0
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Pivalic Acid

fo-919cdf8cc51ec62a

Identity

Type
Neutral molecule
CAS
75-98-9
EC
200-922-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Pivalic Acid

Alternative labels

18

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string IUGYQRQAERSCNH-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
IUPAC name chemrof:IUPAC_name Pivalic Acid
Molecular formula chemrof:molecular_formula C5H10O2
Molecular mass chemrof:molecular_mass 102.133
Monoisotopic mass chemrof:monoisotopic_mass 102.06808
SMILES string chemrof:smiles_string CC(C)(C)C(=O)O

Known URLs

26

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:969480 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=75-98-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45133 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.839 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0486 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8026432 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=65449 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL322719 enrich_references.pubchem_identifier_url
gmelin gmelin:82375 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/813RE8BX41 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0041992 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.166A enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA01020073 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA01020073 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=143 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:PIV enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6417 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3261 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/16430936 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17724113 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21509470 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22566287 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22790609 enrich_references.chebi_xrefs
reaxys reaxys:969480 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q421509 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Pivalic_acid enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
1022a844-35cf-4f9d-ae04-b4132a6e24e6 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
43ae0842-2e85-4718-9e0a-463f54e62090 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
3fadb96a-66de-4bcc-a3c1-a5faf57d450b Environmental → Air → Indoor EF 3.1 kg 4
600181f0-00fd-4e9c-b865-88a0c00a4880 Environmental → Air → Long-term EF 3.1 kg 0
794f2b8a-e76c-434f-bd3d-171c714ab955 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
e3651212-c7b5-4c92-b68e-e6e67d66a7ef Environmental → Air → Unknown EF 3.1 kg 4
f5e3902e-c32c-4d92-939a-693db061d918 Environmental → Ground → Agricultural EF 3.1 kg 4
6ce1b8cc-15a6-450f-9436-c0a32f1b9632 Environmental → Ground → Non-agricultural EF 3.1 kg 4
943ad2e3-0fda-44f3-a28b-530decb8b4de Environmental → Ground → Unknown EF 3.1 kg 4
b795088b-d616-4179-b4d3-98ccd9e7c9cc Environmental → Water → Long-term EF 3.1 kg 0
c7509fee-abcf-4910-95f3-5819b28a28f8 Environmental → Water → Ocean EF 3.1 kg 4
1432b496-8f04-48ab-a11b-b9550d02d22c Environmental → Water → Surface water EF 3.1 kg 4
ccdb8762-8667-47a2-b681-aa87116beb82 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-919cdf8cc51ec62a",
  "prefLabel": [
    {
      "@value": "Pivalic Acid",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,2,2-Trimethylacetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2-dimethylpropanoic acid",
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      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,2-dimethylpropionic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "acide 2,2-dimethylpropanoique",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "acide pivalique",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "acido pivalico",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "alpha,alpha-dimethylpropionic acid",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "dimethylpropionic acid",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "neopentanoic acid",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Neovaleric acid",
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    },
    {
      "@value": "Pivalinsaeure",
      "@language": "en",
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    },
    {
      "@value": "Propanoic acid, 2,2-dimethyl-",
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    },
    {
      "@value": "tert-pentanoic acid",
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    {
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        "prov:wasDerivedFrom": "chebi synonym match"
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    {
      "@value": "Trimethylmethanecarboxylic acid",
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          "https://commonchemistry.cas.org/detail?cas_rn=75-98-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Versatic 5 acid",
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    },
    {
      "@value": "Versatic Acid 5",
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    {
      "@value": "α,α-Dimethylpropionic acid",
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  "properties": {
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  },
  "references": [
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