Consensus flow list

3-[(4r)-4-(propan-2-yl)cyclohex-1-en-1-yl]propanal

fo-47fc3a685441c118

Identity

Type
Neutral molecule
CAS
1378867-81-2
EC
700-886-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3-[(4r)-4-(propan-2-yl)cyclohex-1-en-1-yl]propanal

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

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VZZSYXAVGYODQG-LBPRGKRZSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H20O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5,9-10,12H,3-4,6-8H2,1-2H3/t12-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)[C@H]1CC=C(CCC=O)CC1
IUPAC name chemrof:IUPAC_name 3-[(4r)-4-(propan-2-yl)cyclohex-1-en-1-yl]propanal
Molecular formula chemrof:molecular_formula C12H20O
Molecular mass chemrof:molecular_mass 180.291
Monoisotopic mass chemrof:monoisotopic_mass 180.151415
SMILES string chemrof:smiles_string CC(C)C1CC=C(CCC=O)CC1

Known URLs

5

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=1378867-81-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.223.904 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID501035912 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.791.627G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/86680876 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
3ee0c468-b33d-4086-91f3-7f427bac6636 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
3d3d5bad-2ac1-4514-813d-a5a12d77468e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
e0f80bbe-031b-4f33-8552-1d2ecd5b3f6d Environmental → Air → Indoor EF 3.1 kg 2
ad821659-aa42-4094-a47f-1cedad85edda Environmental → Air → Long-term EF 3.1 kg 0
a7c8ed00-b154-4f5f-864b-684b5ab184ef Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
60a8a6ee-54c6-45a9-94f7-ef777ac2bb4a Environmental → Air → Unknown EF 3.1 kg 2
617c76bb-4a12-459a-9edb-95e8cba51a33 Environmental → Ground → Agricultural EF 3.1 kg 2
971ee42e-9fc6-4e11-80ba-ba8fcd855a12 Environmental → Ground → Non-agricultural EF 3.1 kg 2
9b96483f-0c2c-4546-9396-d0d66aa9a2ce Environmental → Ground → Unknown EF 3.1 kg 2
ceb19ba5-1e8a-489f-8d24-e286c7bf5439 Environmental → Water → Long-term EF 3.1 kg 0
04d91973-41fc-4612-8613-4d9e1be1ad15 Environmental → Water → Ocean EF 3.1 kg 2
44b009fa-f5fe-4d09-a091-dd89e5650b83 Environmental → Water → Surface water EF 3.1 kg 2
9c6ac3de-2a4d-4194-8816-f874ac15a80c 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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  "altLabel": [
    {
      "@value": "(4R)-4-(1-Methylethyl)-1-cyclohexene-1-propanal",
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      "@value": "1-Cyclohexene-1-propanal, 4-(1-methylethyl)-, (4R)-",
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}

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