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2,2,4(or 2,4,4)-trimethyladipic Acid

fo-ecc2edad0aa78e3f

Identity

Type
Neutral molecule
CAS
53445-37-7
EC
258-556-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2,2,4(or 2,4,4)-trimethyladipic Acid

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DWFUTNJGNBYHNN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H16O4/c1-6(4-7(10)11)5-9(2,3)8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)
IUPAC name chemrof:IUPAC_name 2,2,4-trimethyladipic acid, 2,2,4-trimethylhexanedioic acid
Molecular formula chemrof:molecular_formula C9H16O4
Molecular mass chemrof:molecular_mass 188.223
Monoisotopic mass chemrof:monoisotopic_mass 188.104859
SMILES string chemrof:smiles_string CC(CC(=O)O)CC(C)(C)C(=O)O

Known URLs

9

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=3586-39-8 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=53445-37-7 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.020.654 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.053.216 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60883992 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/AK8Q66OEFL enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J216.222I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/103783 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27273965 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
84d37021-1d06-4caa-9c31-f6be15058706 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
33e75ea1-c8fe-4b77-8448-20f02bcd0852 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
255af1a0-2a27-4a81-abef-e240b1a22481 Environmental → Air → Indoor EF 3.1 kg 2
037c2f03-8a24-4f89-bf10-6675ae280279 Environmental → Air → Long-term EF 3.1 kg 0
8dca0f8c-c699-4017-a8c6-9db3c5d0e964 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
7726771d-1d07-4697-8a19-d89e1a400e47 Environmental → Air → Unknown EF 3.1 kg 2
93b5f490-e103-4918-87de-1a00f857edaa Environmental → Ground → Agricultural EF 3.1 kg 2
0d26e478-66fa-4f11-8ace-0b3c789b4632 Environmental → Ground → Non-agricultural EF 3.1 kg 2
b9273c0a-32b2-45d3-881e-2f805ec50629 Environmental → Ground → Unknown EF 3.1 kg 2
33e111f8-0d8f-42b1-982e-20ad79d50a2c Environmental → Water → Long-term EF 3.1 kg 0
704953f8-db40-4193-9572-7c98829a1cb3 Environmental → Water → Ocean EF 3.1 kg 2
64d555db-a3b9-4002-bf91-18b085fa3fe4 Environmental → Water → Surface water EF 3.1 kg 2
fdf40cc7-3d9f-49da-9861-b9e8b18749a6 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-ecc2edad0aa78e3f",
  "prefLabel": [
    {
      "@value": "2,2,4(or 2,4,4)-trimethyladipic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,2,4(or 2,4,4)-Trimethylhexanedioic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=53445-37-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexanedioic acid, 2,2,4(or 2,4,4)-trimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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  "properties": {
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        "C9H16O4"
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      "attested_by": {
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      },
      "rdfs:label": "Molecular formula",
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      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      "attested_by": {
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          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
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    }
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  "created_from": {
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}

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