Consensus flow list

3,5,5-trimethylhexanoyl Chloride

fo-a7b015a47e338b60

Identity

Type
Neutral molecule
CAS
36727-29-4
EC
253-168-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 3,5,5-trimethylhexanoyl Chloride

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GEKPNPPFAYJZRD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3
IUPAC name chemrof:IUPAC_name 3,5,5-trimethylhexanoyl Chloride
Molecular formula chemrof:molecular_formula C9H17ClO
Molecular mass chemrof:molecular_mass 176.687
Monoisotopic mass chemrof:monoisotopic_mass 176.096793
SMILES string chemrof:smiles_string CC(CC(=O)Cl)CC(C)(C)C

Known URLs

8

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=36727-29-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.048.319 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0049284 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3188000 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Z2J193VP5M enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J208.996C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/161929 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27294911 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
42cea4f9-613d-47e2-a8c3-1acef706ae18 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
fdf5e6fa-908d-4098-b26d-6790e8ffb53d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
361a6a7f-7696-4f47-8948-d2008af8ac34 Environmental → Air → Indoor EF 3.1 kg 2
0f32897d-4c93-446b-975d-e5ec33cc864d Environmental → Air → Long-term EF 3.1 kg 0
34689ee3-45b6-497a-935c-88170ead45d4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
85737036-3bf0-4931-b3f1-56f82372e657 Environmental → Air → Unknown EF 3.1 kg 2
671aba1e-0146-4f54-bbf6-68e7b6444cd6 Environmental → Ground → Agricultural EF 3.1 kg 2
d93f974d-41d0-405c-8272-5f8ba4f94887 Environmental → Ground → Non-agricultural EF 3.1 kg 2
1115d462-8ad4-4643-994a-478fd963570b Environmental → Ground → Unknown EF 3.1 kg 2
db28adff-d114-40a2-922b-594e7babaa39 Environmental → Water → Long-term EF 3.1 kg 0
a1a7203a-0438-433b-8431-b3c3a1464ecb Environmental → Water → Ocean EF 3.1 kg 2
eeaf14e4-c6c0-4167-838a-be45500e6372 Environmental → Water → Surface water EF 3.1 kg 2
bed8d516-78f6-4655-b2c7-29c99afd3e7c Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-a7b015a47e338b60",
  "prefLabel": [
    {
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  ],
  "altLabel": [
    {
      "@value": "2,4,4-Trimethylhexanoyl chloride",
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    {
      "@value": "3,5,5-Trimethylhexanoic acid chloride",
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    },
    {
      "@value": "Hexanoyl chloride, 3,5,5-trimethyl-",
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}

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