Consensus flow list

1-((3r,3ar,7r,8as)-3,6,8,8-tetramethyl-2,3,4,7,8,8a-hexahydro-1h-3a,7-methanoazulen-5-yl)ethanone

fo-c2d0bf990a926272

Identity

Type
NeutralMolecule
CAS
32388-55-9
EC
251-020-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 1-((3r,3ar,7r,8as)-3,6,8,8-tetramethyl-2,3,4,7,8,8a-hexahydro-1h-3a,7-methanoazulen-5-yl)ethanone

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

Alternative labels

11

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string YBUIAJZFOGJGLJ-SWRJLBSHSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C17H26O/c1-10-6-7-15-16(4,5)14-9-17(10,15)8-13(11(14)2)12(3)18/h10,14-15H,6-9H2,1-5H3/t10-,14+,15+,17+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(=O)C1=C(C)[C@@H]2C[C@@]3(C1)[C@H](C)CC[C@H]3C2(C)C
IUPAC name chemrof:IUPAC_name 1-((3r,3ar,7r,8as)-3,6,8,8-tetramethyl-2,3,4,7,8,8a-hexahydro-1h-3a,7-methanoazulen-5-yl)ethanone
Molecular formula chemrof:molecular_formula C17H26O
Molecular mass chemrof:molecular_mass 246.394
Monoisotopic mass chemrof:monoisotopic_mass 246.198365
SMILES string chemrof:smiles_string CC(=O)C1=C(C)C2CC3(C1)C(C)CCC3C2(C)C

Known URLs

9

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=32388-55-9 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.046.367 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4029353 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3184309 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/X6I62755AK enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J319.376D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/16220111 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/2289006 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27293605 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1d62b54e-0d8e-4bf9-bd06-bc4f8fadaf40 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c7f498e7-ddf5-4930-9a41-04243f0abbea Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1f91e68e-62bc-4bfe-b313-73a07881e24d Environmental → Air → Indoor EF 3.1 kg 2
89963970-3b45-48aa-aa7d-c0c519da20f3 Environmental → Air → Long-term EF 3.1 kg 0
3227edd0-6cc6-495e-a809-3832744c578d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fc498658-efc7-4ac0-9f26-f57b9a87a6db Environmental → Air → Unknown EF 3.1 kg 2
7cf51d7b-0ecf-4245-ab16-9cf978f8ad79 Environmental → Ground → Agricultural EF 3.1 kg 2
c2cd7a8b-2ddc-44fa-a2c4-2c030b074143 Environmental → Ground → Non-agricultural EF 3.1 kg 2
45d58638-cd68-4147-9e8f-859964197562 Environmental → Ground → Unknown EF 3.1 kg 2
1bb0d4d4-4405-4fa3-be2c-5fd22260da8d Environmental → Water → Long-term EF 3.1 kg 0
af1331b2-4522-4faa-b120-e2064436eae5 Environmental → Water → Ocean EF 3.1 kg 2
46eebc06-8e0f-449e-8b79-b7a6eadb4ee5 Environmental → Water → Surface water EF 3.1 kg 2
12ed15c7-a30d-41a8-953f-e55e72d7d93c Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
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