Consensus flow list

3,5,5-trimethylhexanoic Acid

fo-ce4a1c44ca6685dc

Identity

Type
Neutral molecule
CAS
3302-10-1
EC
221-975-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 3,5,5-trimethylhexanoic Acid

Alternative labels

4

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string OILUAKBAMVLXGF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)
IUPAC name chemrof:IUPAC_name 3,5,5-trimethylhexanoic Acid
Molecular formula chemrof:molecular_formula C9H18O2
Molecular mass chemrof:molecular_mass 158.241
Monoisotopic mass chemrof:monoisotopic_mass 158.13068
SMILES string chemrof:smiles_string CC(CC(=O)O)CC(C)(C)C

Known URLs

14

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=3302-10-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:179890 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.019.978 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.82141.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6029254 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=52185 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3182142 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/AW943Q219O enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J100.888I enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA01020153 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA01020153 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=222 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/90960 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q15725607 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e0f3c211-b8ba-48d8-a6f2-a56683535f40 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
7d7d1e2e-91d1-4054-b485-1a7a14830839 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
f9410127-f144-4051-a057-4f40279f2255 Environmental → Air → Indoor EF 3.1 kg 2
ef1be9f9-0bc1-4690-80ed-5db55b231ed0 Environmental → Air → Long-term EF 3.1 kg 0
01481197-2f01-431f-a43b-d8ba66ccc64b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fe7e05fe-3ce1-4c51-9753-2156bbe9d512 Environmental → Air → Unknown EF 3.1 kg 2
3830f8a3-8fd4-4f15-b776-11a9c5d9dccc Environmental → Ground → Agricultural EF 3.1 kg 2
87569669-a171-4658-9d8b-04eba1692199 Environmental → Ground → Non-agricultural EF 3.1 kg 2
bbf11fe6-b6e2-4245-8e12-c66acbad62ec Environmental → Ground → Unknown EF 3.1 kg 2
fd846010-fa0a-4d5b-8c61-7dcbde221fc7 Environmental → Water → Long-term EF 3.1 kg 0
c32010b0-d507-45e0-8785-b6bef3aa0bed Environmental → Water → Ocean EF 3.1 kg 2
28b8fd08-dd5e-4f89-a747-6edb969e4495 Environmental → Water → Surface water EF 3.1 kg 2
5c5b55d8-df8f-478d-8ccf-559675b3e25c Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
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      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=221-975-0"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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