Consensus flow list

Isobutyl (S)-2-chloropropionate

fo-c3f6275fec6e5cb6

Identity

Type
Neutral molecule
CAS
83261-15-8
EC
280-349-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
65 across every transformer

Structure

Structure diagram for Isobutyl (S)-2-chloropropionate

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

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string AEEGJNJYJCGJFZ-LURJTMIESA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H13ClO2/c1-5(2)4-10-7(9)6(3)8/h5-6H,4H2,1-3H3/t6-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)COC(=O)[C@H](C)Cl
IUPAC name chemrof:IUPAC_name Isobutyl (S)-2-chloropropionate, Isobutyl (s)-2-chloropropionate
Molecular formula chemrof:molecular_formula C7H13ClO2
Molecular mass chemrof:molecular_mass 164.632
Monoisotopic mass chemrof:monoisotopic_mass 164.060407
SMILES string chemrof:smiles_string CC(C)COC(=O)C(C)Cl

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=83261-15-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.073.023 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20892242 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J138.304C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/157891 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72485020 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
6f9b2db3-720f-40a6-81bc-0ad30ff96718 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
328f372c-d2fd-49c6-abf4-c153ad803812 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
4bdd3cf8-a265-432a-9809-da8d44ab3fa6 Environmental → Air → Indoor EF 3.1 kg 4
4ff1dc49-237a-4765-be10-7a0cdcd38a21 Environmental → Air → Long-term EF 3.1 kg 0
f69169b4-6fa4-4431-81ad-7d79800469dd Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
defe8a80-05ed-4893-a3a8-a0d3c83a530c Environmental → Air → Unknown EF 3.1 kg 4
cca371e0-0b94-4bd9-bcc4-d65bdbcefb96 Environmental → Ground → Agricultural EF 3.1 kg 4
d071426b-114c-4fe4-af95-947b0f74c809 Environmental → Ground → Non-agricultural EF 3.1 kg 4
be2ce288-0fa6-4c20-b253-9bc0a3cac671 Environmental → Ground → Unknown EF 3.1 kg 4
45e3ea5c-4e98-41ce-83a8-6d607973aa40 Environmental → Water → Long-term EF 3.1 kg 0
671b5e5d-6981-415f-9bdb-4770bbe588ca Environmental → Water → Ocean EF 3.1 kg 4
0d890f14-5b10-4f90-815d-7c4659096856 Environmental → Water → Surface water EF 3.1 kg 4
746a58b7-21cf-45f2-b00f-cd2193144cd1 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (65 changes)

Open the changes page

Full record

Flow object JSON 
{
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  "altLabel": [
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      "@value": "(S)-2-Chloropropionic acid 2-methylpropyl ester",
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    },
    {
      "@value": "(S)-Isobutyl-2-chloropropanoate",
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    {
      "@value": "2-Methylpropyl (2S)-2-chloropropanoate",
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