Consensus flow list

2-butenedioic Acid (2e)-, Didodecyl Ester

fo-5b15bcc1418cd6f6

Identity

Type
Neutral molecule
CAS
2402-58-6
EC
219-280-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2-butenedioic Acid (2e)-, Didodecyl Ester

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

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string HEJZJSIRBLOWPD-WCWDXBQESA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C28H52O4/c1-3-5-7-9-11-13-15-17-19-21-25-31-27(29)23-24-28(30)32-26-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22,25-26H2,1-2H3/b24-23+
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCC
IUPAC name chemrof:IUPAC_name 1,4-Didodecyl (2E)-2-butenedioate
Molecular formula chemrof:molecular_formula C28H52O4
Molecular mass chemrof:molecular_mass 452.72
Monoisotopic mass chemrof:monoisotopic_mass 452.38656
SMILES string chemrof:smiles_string CCCCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCCCC

Known URLs

7

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=2402-58-6 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.017.529 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID401045077 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/H41HPG4D4T enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J114.839G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5846714 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27279614 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9ea76157-43b4-414e-b2be-5ab2e507fbe1 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
c4247c64-46a0-4fa9-aac1-53d56446dc63 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
14b7bb19-88b6-4782-b8ed-b6275e946170 Environmental → Air → Indoor EF 3.1 kg 4
4e574080-15ec-4936-bca2-733d8b8bf618 Environmental → Air → Long-term EF 3.1 kg 0
0b02ab41-6dd5-4390-8e1b-9278a2f53b98 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
510be78d-58b8-48e2-a1a3-3005c13217cc Environmental → Air → Unknown EF 3.1 kg 4
2cfae50d-00da-41f9-98ec-526e0b72d1af Environmental → Ground → Agricultural EF 3.1 kg 4
4ae391a1-350c-4c46-af17-e95b823a8f3c Environmental → Ground → Non-agricultural EF 3.1 kg 4
c5b2b7e5-80c2-49be-b733-af9e19d57adb Environmental → Ground → Unknown EF 3.1 kg 4
9b848bb2-fcb2-4ccb-bd62-60709ee3bd28 Environmental → Water → Long-term EF 3.1 kg 0
6c596836-4429-4c8f-9cfb-0fc2e537ae86 Environmental → Water → Ocean EF 3.1 kg 4
abb514b2-9f8b-43d2-b2fb-aa8ffb9a1933 Environmental → Water → Surface water EF 3.1 kg 4
9472ed93-558e-4bf4-8e2f-e77dd7245907 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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