Consensus flow list

1,7,7-trimethylbicyclo[2.2.1]hept-2-yl Acetate

fo-13288974235383a1

Identity

Type
NeutralMolecule
CAS
5655-61-8
EC
227-101-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl Acetate

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

13

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string KGEKLUUHTZCSIP-HOSYDEDBSA-N, KGEKLUUHTZCSIP-SQLBVSGCSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1, InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string [H][C@@]1(OC(C)=O)CC2CCC1(C)C2(C)C
Molecular formula chemrof:molecular_formula C12H20O2
Molecular mass chemrof:molecular_mass 196.29
Monoisotopic mass chemrof:monoisotopic_mass 196.14633
SMILES string chemrof:smiles_string CC(=O)OC1CC2CCC1(C)C2(C)C

Known URLs

3

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=5655-61-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:157 enrich_references.chebi_id_link
KEGG https://www.genome.jp/entry/C09837 enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
ab35f961-0484-4d2e-86fb-2a4ea2d2e12a Environmental → Air → Aircraft cruise height EF 3.1 kg 4
cf3061d9-7bcf-4464-a10e-86cb041b64d4 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
c770b252-5ad2-482a-b4c8-df463dabe511 Environmental → Air → Indoor EF 3.1 kg 4
e5dbc15f-0f09-413b-9fb5-e976516ee0c5 Environmental → Air → Long-term EF 3.1 kg 0
9b8abf84-d171-46a8-aecb-d943f52a6f77 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
5df775f6-2b19-4524-9566-942c131b6d80 Environmental → Air → Unknown EF 3.1 kg 4
ace1b11a-233c-4805-84f7-8e6b4cb87e50 Environmental → Ground → Agricultural EF 3.1 kg 4
fd059eb9-9ca4-4e3d-ab09-37e647ddd7a3 Environmental → Ground → Non-agricultural EF 3.1 kg 4
06f86093-0505-4d9d-a4cd-b0901fbeaa96 Environmental → Ground → Unknown EF 3.1 kg 4
bca2e767-3d4a-4a42-92cc-0b24e66e4cfa Environmental → Water → Long-term EF 3.1 kg 0
4c2139df-9f39-42ed-9d43-50598a88d644 Environmental → Water → Ocean EF 3.1 kg 4
4976ca67-b3b4-445d-b9dc-eceb1e44004f Environmental → Water → Surface water EF 3.1 kg 4
833ded43-ad45-4ae7-b58c-1d5e75b627a2 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 
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    "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": [
        "5655-61-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=5655-61-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=5655-61-8"
        }
      ],
      "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": [
        "227-101-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=227-101-4"
      ],
      "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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