Consensus flow list

2,2,4(or 2,4,4)-trimethyl-1,6-hexanediamine

fo-6849e06524ce910f

Identity

Type
NeutralMolecule
CAS
25513-64-8
EC
247-063-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 2,2,4(or 2,4,4)-trimethyl-1,6-hexanediamine

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

Alternative labels

9

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BJPALGDSWROGOF-UHFFFAOYSA-N, JCUZDQXWVYNXHD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H23N.C9H22N2/c1-5-10(3,4)8-9(2)6-7-11;1-8(7-11)6-9(2,3)4-5-10/h9H,5-8,11H2,1-4H3;8H,4-7,10-11H2,1-3H3, InChI=1S/C9H22N2/c1-8(4-5-10)6-9(2,3)7-11/h8H,4-7,10-11H2,1-3H3
IUPAC name chemrof:IUPAC_name (6-amino-2,2,4-trimethyl-hexyl)amine, (6-amino-2,4,4-trimethyl-hexyl)amine;3,5,5-trimethylheptylamine, 2,2,4-trimethylhexane-1,6-diamine, 3,5,5-trimethyl-1-heptanamine;2,4,4-trimethylhexane-1,6-diamine, 3,5,5-trimethylheptan-1-amine;2,4,4-trimethylhexane-1,6-diamine
Molecular formula chemrof:molecular_formula C19H45N3, C9H22N2
SMILES string chemrof:smiles_string CC(CCN)CC(C)(C)CN, CCC(C)(C)CC(C)CCN.CC(CC(C)(C)CCN)CN

Known URLs

9

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=25513-64-8 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.019.811 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.042.770 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID10863128 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/PN9C5291DR enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J35.159H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/133108978 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/92950 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27286647 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b42c515b-5862-49ff-8840-995b18c761e3 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
32e55e41-97ad-46da-a171-7b99a5afb872 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
a1518baf-16a2-42af-a3b9-dabac4f93b14 Environmental → Air → Indoor EF 3.1 kg 2
399343bf-404d-469e-99cd-f6e9aa5c194d Environmental → Air → Long-term EF 3.1 kg 0
9c0f22ce-6671-49c2-9fc3-b71f0d455a57 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
899d867b-c3cd-4da6-b748-b1d45a1373bf Environmental → Air → Unknown EF 3.1 kg 2
f2a4b67a-3eb4-4a03-bd2c-8126de693404 Environmental → Ground → Agricultural EF 3.1 kg 2
4ad7b3d7-278d-4067-bde7-0df5f508741d Environmental → Ground → Non-agricultural EF 3.1 kg 2
310c9d1a-6bb9-44a9-9e75-5bb29419a4d5 Environmental → Ground → Unknown EF 3.1 kg 2
18c5a0fc-7117-4a66-9b51-c87dda84fc06 Environmental → Water → Long-term EF 3.1 kg 0
146f8986-d7d6-4238-8515-bd86edb6eed4 Environmental → Water → Ocean EF 3.1 kg 2
467b050d-6545-4e0e-a9cf-e232e73d9422 Environmental → Water → Surface water EF 3.1 kg 2
18672d2f-58f0-4a67-bac5-defec80c934e Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
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  "altLabel": [
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      "@value": "1,6-Hexanediamine, 2,2,4(or 2,4,4)-trimethyl-",
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