Consensus flow list

(3r)-3-hydroxy-4,4-dimethyloxolan-2-one

fo-5216b2a75086ac57

Identity

Type
NeutralMolecule
CAS
599-04-2
EC
209-963-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for (3r)-3-hydroxy-4,4-dimethyloxolan-2-one

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

Alternative labels

24

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string SERHXTVXHNVDKA-BYPYZUCNSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC1(C)COC(=O)[C@@H]1O
IUPAC name chemrof:IUPAC_name (3r)-3-hydroxy-4,4-dimethyloxolan-2-one
Molecular formula chemrof:molecular_formula C6H10O3
Molecular mass chemrof:molecular_mass 130.143
Monoisotopic mass chemrof:monoisotopic_mass 130.06299, 130.062994
SMILES string chemrof:smiles_string CC1(C)COC(=O)C1O

Known URLs

21

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=599-04-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16719 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.059 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90881249 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL4587869 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/J288D7O0JS enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0059876 enrich_references.chebi_xrefs
HMDB https://hmdb.ca/metabolites/HMDB0303902 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J13.798G enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C01012 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C01012 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=49904 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=PANTOYL-LACTONE enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/439368 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/15195978 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7020480 enrich_references.chebi_xrefs
reaxys reaxys:80957 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1427236 enrich_references.pubchem_identifier_url
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1427237 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27102042 enrich_references.pubchem_identifier_url
ymdb ymdb:YMDB00796 enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
3274eee6-1ab9-407c-9ca4-6f67bac702fb Environmental → Air → Aircraft cruise height EF 3.1 kg 2
7e9525b8-a4f2-411c-a010-ec2d685bb0db Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
4ca7f126-b07e-45f1-98c6-b1ee4f4b40ef Environmental → Air → Indoor EF 3.1 kg 2
b07eb83b-0d27-4d1f-a195-488a83e9ba40 Environmental → Air → Long-term EF 3.1 kg 0
ccf39863-8dcf-4a19-83ba-52d3d4e4259e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fb0c0353-24b6-46e6-8081-15d3b3a695b8 Environmental → Air → Unknown EF 3.1 kg 2
23d75504-3ca2-41ab-a07c-87a2e6284e69 Environmental → Ground → Agricultural EF 3.1 kg 2
b722e54b-517d-44ca-ad89-847b7654e435 Environmental → Ground → Non-agricultural EF 3.1 kg 2
8d63733a-b941-44ef-a927-96ab099a8d32 Environmental → Ground → Unknown EF 3.1 kg 2
156c25dc-b9b0-4cf4-a7c1-3feb56780cef Environmental → Water → Long-term EF 3.1 kg 0
397b130e-ac60-4840-8744-6873a8b11dd4 Environmental → Water → Ocean EF 3.1 kg 2
a785f993-e397-41e5-8746-957246de364b Environmental → Water → Surface water EF 3.1 kg 2
79c4ef83-5c43-48f8-895c-8a076b45872c Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
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