Consensus flow list

(3e)-2-chloro-3-(hydroxymethylidene)cyclohex-1-ene-1-carbaldehyde

fo-f5a2766b07b759a9

Identity

Type
NeutralMolecule
CAS
1416808-92-8
EC
801-656-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for (3e)-2-chloro-3-(hydroxymethylidene)cyclohex-1-ene-1-carbaldehyde

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

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JWUQFQYYMGMPKE-GQCTYLIASA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H9ClO2/c9-8-6(4-10)2-1-3-7(8)5-11/h4-5,10H,1-3H2/b6-4+
Isomeric SMILES string chemrof:isomeric_smiles_string O=CC1=C(Cl)/C(=C/O)CCC1
IUPAC name chemrof:IUPAC_name (3e)-2-chloro-3-(hydroxymethylidene)cyclohex-1-ene-1-carbaldehyde
Molecular formula chemrof:molecular_formula C8H9ClO2
Molecular mass chemrof:molecular_mass 172.611
Monoisotopic mass chemrof:monoisotopic_mass 172.029107
SMILES string chemrof:smiles_string O=CC1=C(Cl)C(=CO)CCC1

Known URLs

6

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=1416808-92-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.219.726 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.228.394 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID70893704 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10986754 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81987746 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
62b3b017-9977-4459-bc5e-48044e601053 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
642ced6c-e3e5-4c5e-b820-3793fb06187a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
446b5a97-3c19-4d9a-a953-3fcd9def0887 Environmental → Air → Indoor EF 3.1 kg 2
54d02fd0-9135-482f-9bb2-af3c95eca88d Environmental → Air → Long-term EF 3.1 kg 0
68858b81-2a16-4b92-a4c6-5a498fd3754f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
0d28a6da-1b34-4837-96b3-8b0afef43f32 Environmental → Air → Unknown EF 3.1 kg 2
82a14a85-1bd3-4606-88f4-d50444cf9dac Environmental → Ground → Agricultural EF 3.1 kg 2
3b67e424-1d50-4d13-98a7-c139f4893363 Environmental → Ground → Non-agricultural EF 3.1 kg 2
ccc0d702-4bdc-4617-ac53-dc6c4a814570 Environmental → Ground → Unknown EF 3.1 kg 2
d42b94da-934d-4ecf-bc17-d98192da1630 Environmental → Water → Long-term EF 3.1 kg 0
d6cf0a33-b768-42ed-8bc1-57c7ce4b932e Environmental → Water → Ocean EF 3.1 kg 2
be905a5e-be8a-4305-8e56-a4ead345653f Environmental → Water → Surface water EF 3.1 kg 2
7731e24a-166b-4990-b4a7-7f661ed7a2d6 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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