Consensus flow list

Octyl (2r)-2-(4-chloro-2-methylphenoxy)propanoate

fo-bc8fd8dfa013cded

Identity

Type
Neutral molecule
CAS
66423-13-0
EC
266-358-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Octyl (2r)-2-(4-chloro-2-methylphenoxy)propanoate

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 QWQMRXFSCXUHMR-OAHLLOKOSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C18H27ClO3/c1-4-5-6-7-8-9-12-21-18(20)15(3)22-17-11-10-16(19)13-14(17)2/h10-11,13,15H,4-9,12H2,1-3H3/t15-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCCCCCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1C
IUPAC name chemrof:IUPAC_name Octyl (2r)-2-(4-chloro-2-methylphenoxy)propanoate
Molecular formula chemrof:molecular_formula C18H27ClO3
Molecular mass chemrof:molecular_mass 326.864
Monoisotopic mass chemrof:monoisotopic_mass 326.164872
SMILES string chemrof:smiles_string CCCCCCCCOC(=O)C(C)Oc1ccc(Cl)cc1C

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=66423-13-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.060.307 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID00216644 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J286.788E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6455325 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q76390107 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
86178df6-3e4a-494d-a6fa-c4c7e72cb52d Environmental → Air → Aircraft cruise height EF 3.1 kg 4
7e8da3bd-9d38-4277-b2c5-fb583861eca2 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
10eb81d9-f37c-468f-938b-472ba645fd4d Environmental → Air → Indoor EF 3.1 kg 4
eaed86d9-edb1-4589-8027-6126062497b3 Environmental → Air → Long-term EF 3.1 kg 0
4003ee09-3282-4c22-8ad7-cb32d1b030d7 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
4c16140b-936d-464f-ad67-a2e92ad3bccb Environmental → Air → Unknown EF 3.1 kg 4
e7a87211-6ee2-4e07-8165-79d4a270e0d6 Environmental → Ground → Agricultural EF 3.1 kg 4
bc077461-6514-4a69-9fff-3936c2547e86 Environmental → Ground → Non-agricultural EF 3.1 kg 4
2c175598-4b37-4d55-a643-15de81dd46e4 Environmental → Ground → Unknown EF 3.1 kg 4
06ba833b-8d87-4df1-86b6-cf883d4ce7dd Environmental → Water → Long-term EF 3.1 kg 0
b55fb238-e6b7-4675-958c-24ef1159142c Environmental → Water → Ocean EF 3.1 kg 4
9a0f5934-0235-4f7a-be9b-742069bfbdcb Environmental → Water → Surface water EF 3.1 kg 4
13161aa2-a479-41ff-a157-061a47a139a7 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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