Consensus flow list

2-methylpropyl-(r)-2-hydroxypropanoate

fo-7f62d7bfbb9e8c81

Identity

Type
Neutral molecule
CAS
61597-96-4
EC
407-770-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-methylpropyl-(r)-2-hydroxypropanoate

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

Alternative labels

11

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string WBPAQKQBUKYCJS-ZCFIWIBFSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H14O3/c1-5(2)4-10-7(9)6(3)8/h5-6,8H,4H2,1-3H3/t6-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)COC(=O)[C@@H](C)O
IUPAC name chemrof:IUPAC_name 2-methylpropyl-(r)-2-hydroxypropanoate
Molecular formula chemrof:molecular_formula C7H14O3
Molecular mass chemrof:molecular_mass 146.186
Monoisotopic mass chemrof:monoisotopic_mass 146.094294
SMILES string chemrof:smiles_string CC(C)COC(=O)C(C)O

Known URLs

5

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=61597-96-4 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.100.924 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID601204643 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J70.542J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10486989 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
36ca56d1-7b4f-4447-a9ad-a085e6391326 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
8cd02a7d-e63b-4c0f-b5e0-5a09d07aba1f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
c421fd79-a2a9-4bd0-9ff4-95fe310cff78 Environmental → Air → Indoor EF 3.1 kg 2
243343b2-bc46-4d0d-93aa-6545e4787765 Environmental → Air → Long-term EF 3.1 kg 0
506918a3-067a-4a6a-87e4-6e87635b75df Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
36db159b-9887-43e8-b334-33c19793ac18 Environmental → Air → Unknown EF 3.1 kg 2
27dff5ec-d0f1-45e9-a456-17dad0b29427 Environmental → Ground → Agricultural EF 3.1 kg 2
46e3190f-e582-4284-8d70-6f3229965727 Environmental → Ground → Non-agricultural EF 3.1 kg 2
15bab56a-b3ef-401f-8b95-e4720287c53a Environmental → Ground → Unknown EF 3.1 kg 2
6e457e28-9cc8-4d11-834b-d2300e55e37b Environmental → Water → Long-term EF 3.1 kg 0
99e80386-fbb3-4113-ab32-0a4b3ec33b5e Environmental → Water → Ocean EF 3.1 kg 2
c8c8d2f0-aa83-4b6e-9825-2ed52f26c4c8 Environmental → Water → Surface water EF 3.1 kg 2
ef9160e0-f49d-4e08-9424-11fd6e99d5af 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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}

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