Consensus flow list

Identity

Type
Neutral molecule
CAS
78-86-4
EC
201-151-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-chlorobutane

Alternative labels

6

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string BSPCSKHALVHRSR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3
IUPAC name chemrof:IUPAC_name 2-chlorobutane
Molecular formula chemrof:molecular_formula C4H9Cl
Molecular mass chemrof:molecular_mass 92.569
Monoisotopic mass chemrof:monoisotopic_mass 92.039278, 92.03928
SMILES string chemrof:smiles_string CCC(C)Cl

Known URLs

17

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=78-86-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:166855 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.047 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.6315.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9023966 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL346529 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/AV999R2773 enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=2903.19.30.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.485K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6563 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/16723151 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16833676 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26484560 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32212726 enrich_references.chebi_xrefs
reaxys reaxys:1718770 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q209347 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/2-Chlorobutane enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
7c531d2f-74f9-43e3-8b44-47a7a7f6cfd8 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
978b578f-1be9-459d-a915-7d372b514a8b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b99cdb1c-b956-4713-a832-599748cf9a9a Environmental → Air → Indoor EF 3.1 kg 2
638d3e69-cca1-49fb-84be-8a508f4a9083 Environmental → Air → Long-term EF 3.1 kg 0
300f1f6a-f6e0-4851-b455-e75e38cdba10 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
599a89aa-bbeb-47bc-8092-dc44654dc7ed Environmental → Air → Unknown EF 3.1 kg 2
09de29d0-8456-413f-9cf7-a22fdeabb584 Environmental → Ground → Agricultural EF 3.1 kg 2
433242f5-d859-4313-856e-19d86463845e Environmental → Ground → Non-agricultural EF 3.1 kg 2
bbb0c954-4fba-49e2-b6ff-91d552f39e2d Environmental → Ground → Unknown EF 3.1 kg 2
7eacc6df-47d8-491f-a74a-382cf8a6e56d Environmental → Water → Long-term EF 3.1 kg 0
c88996ef-2bed-49b6-99d4-eb524282d7f5 Environmental → Water → Ocean EF 3.1 kg 2
2e4cf886-6800-4536-8189-7d8f395784ad Environmental → Water → Surface water EF 3.1 kg 2
3b4a83be-20aa-4101-968e-d32df2817e88 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
{
  "flow_object_id": "fo-f879fa4e36a639c3",
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    {
      "@value": "2-chlorobutane",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(±)-2-Chlorobutane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "1-chloro-1-methylpropane",
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      "@lang": "en",
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    {
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        "prov:wasDerivedFrom": "chebi synonym match"
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    {
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    {
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    },
    {
      "@value": "sec-butyl chloride",
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  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "09de29d0-8456-413f-9cf7-a22fdeabb584",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "78-86-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=78-86-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=78-86-4"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "201-151-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=201-151-7"
      ],
      "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,
  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "A chloroalkane that is butane which carries a chloro group at position 2.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_166855"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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