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2,2,5-trimethylhexane

fo-c688d896ba73391c

Identity

Type
Neutral molecule
CAS
3522-94-9
EC
222-537-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
52 across every transformer

Structure

Structure diagram for 2,2,5-trimethylhexane

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string HHOSMYBYIHNXNO-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3
IUPAC name chemrof:IUPAC_name 2,2,5-trimethylhexane
Molecular formula chemrof:molecular_formula C9H20
Molecular mass chemrof:molecular_mass 128.259
Monoisotopic mass chemrof:monoisotopic_mass 128.156501
SMILES string chemrof:smiles_string CC(C)CCC(C)(C)C

Known URLs

10

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=3522-94-9 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:229256 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.020.489 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0073326 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=65657 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/AGW1Z6985E enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J44.167H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/19041 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/2557376 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q2813763 enrich_references.pubchem_identifier_url

Elementary flows

12
Flow Context Source Unit CFs
1f317294-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
08a91e70-3ddc-11dd-9951-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
08a91e70-3ddc-11dd-9950-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9952-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
08a91e70-3ddc-11dd-994f-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 0
1f317292-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Agricultural EF 3.1 kg 0
1f317295-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Non-agricultural EF 3.1 kg 0
1f317297-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Unknown EF 3.1 kg 0
1f317299-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Long-term EF 3.1 kg 0
1f317296-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Ocean EF 3.1 kg 0
1f317293-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Surface water EF 3.1 kg 0
1f317298-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (52 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-c688d896ba73391c",
  "prefLabel": [
    {
      "@value": "2,2,5-trimethylhexane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Hexane, 2,2,5-trimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "attested_by": {
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      },
      "rdfs:label": "Molecular formula",
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        {
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      "rdfs:label": "InChI",
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    "https://w3id.org/chemrof/IUPAC_name": {
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      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
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      "@value": [
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      "provenance": [
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      "attested_by": {
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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    },
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    },
    {
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  ],
  "created_from": {
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    "seed_uuid": "08a91e70-3ddc-11dd-994f-0050c2490048",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      ],
      "provenance": {
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
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  "@type": [
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  ]
}

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