Consensus flow list

(1r,2r,4s)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl Acetate

fo-cc8d3f1c80e11ee8

Identity

Type
NeutralMolecule
CAS
4057-31-2
EC
807-751-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for (1r,2r,4s)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl Acetate

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

Alternative labels

7

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string JUWUWIGZUVEFQB-JBLDHEPKSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(=O)O[C@H]1C(C)(C)[C@H]2CC[C@]1(C)C2
IUPAC name chemrof:IUPAC_name (1r,2r,4s)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl Acetate
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)OC1C2(C)CCC(C2)C1(C)C

Known URLs

13

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=4057-31-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:172037 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.034.157 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.96486.html enrich_references.chebi_xrefs
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=404295 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3186375 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/133-trimethyl-2-norbornanyl-acetate enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/I8JL13M20M enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0302924 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J34.597K enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=49143 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/107217 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27280577 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1ba0b96e-1b8b-4d8f-a8ab-d0c42b14b99d Environmental → Air → Aircraft cruise height EF 3.1 kg 4
8838c93e-d2eb-4403-bcb4-bd5e20aa0f82 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
e623ee27-99ca-4ff3-b2d0-554665263b39 Environmental → Air → Indoor EF 3.1 kg 4
0ab8b0cf-5a1d-48e7-b5f0-fa811f3acca0 Environmental → Air → Long-term EF 3.1 kg 0
fbc09333-b55d-43cc-afde-3bd83580be46 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
9839e7da-fc68-4542-bee0-0848a4c07e85 Environmental → Air → Unknown EF 3.1 kg 4
41dbbb74-fe44-4639-bc91-5a8fd5f95744 Environmental → Ground → Agricultural EF 3.1 kg 4
7347ebdd-dbbe-4728-932f-f25391c357b4 Environmental → Ground → Non-agricultural EF 3.1 kg 4
d1186379-2e5d-4a30-9049-9f3403e429b7 Environmental → Ground → Unknown EF 3.1 kg 4
a9a40c3a-ff8e-4293-974f-28c2e2122e7f Environmental → Water → Long-term EF 3.1 kg 0
44c504b4-4d4f-4766-a680-22d271a8f517 Environmental → Water → Ocean EF 3.1 kg 4
98025dde-8ab5-4765-a7bc-b6451cf4d848 Environmental → Water → Surface water EF 3.1 kg 4
f763ad63-bca9-43de-9c2b-cbd5a6707c23 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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