Isooctyl 3-mercaptopropionate

Isooctyl 3-mercaptopropioate
Isooctyl mercaptopropionate
Isooctyl β-mercaptopropionate
Propanoic acid, 3-mercapto-, isooctyl ester
Propionic acid, 3-mercapto-, isooctyl ester

Property	Value
InChI2D key string chemrof:inchi2d_key_string	ZHUWXKIPGGZNJW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C11H22O2S/c1-10(2)6-4-3-5-8-13-11(12)7-9-14/h10,14H,3-9H2,1-2H3
IUPAC name chemrof:IUPAC_name	Isooctyl 3-mercaptopropionate
Molecular formula chemrof:molecular_formula	C11H22O2S
Molecular mass chemrof:molecular_mass	218.362
Monoisotopic mass chemrof:monoisotopic_mass	218.134051
SMILES string chemrof:smiles_string	CC(C)CCCCCOC(=O)CCS

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=30374-01-7	enrich_references.consensus_cas_link
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=89136-90-3	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.045.583	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.081.310	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID70274150	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3184500	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/GQ2YYL7PUF	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J249.969J	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/104386	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q72485482	enrich_references.pubchem_identifier_url
Wikidata	https://www.wikidata.org/wiki/Q81977431	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
e8a04117-b6f7-4a33-9209-dc41c846bd44	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
63cba08f-e436-42ad-a43a-7fcc05f59f86	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
d3fb49ac-5050-404f-974a-aebfa3b58fbe	Environmental → Air → Indoor	EF 3.1	kg	2
9a449acd-6a50-46f0-a755-834a72da8d28	Environmental → Air → Long-term	EF 3.1	kg	0
3a264874-0f00-4d5e-937e-b900f97f9ebd	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
af4eb5fa-918a-45de-a109-c1873092b352	Environmental → Air → Unknown	EF 3.1	kg	2
bb58fb5d-cdc7-4f98-8dc1-f0a16c7481b5	Environmental → Ground → Agricultural	EF 3.1	kg	2
6342eb2b-7610-4acd-af85-a40e209176b4	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
b3e1ccdf-5335-45da-a4c6-36823f0c75f8	Environmental → Ground → Unknown	EF 3.1	kg	2
b011480f-98ff-4fa4-9f43-8d3b4bbdd478	Environmental → Water → Long-term	EF 3.1	kg	0
e6985b13-2e90-4c30-8bc2-46d039ff794e	Environmental → Water → Ocean	EF 3.1	kg	2
8b89b27c-6b82-473e-93c2-e42c6043e0fd	Environmental → Water → Surface water	EF 3.1	kg	2
e6beefae-60eb-484d-ae9a-04072527a457	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-aaf867e077e04391",
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Isooctyl 3-mercaptopropionate

Identity

Structure

Alternative labels

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