Brightway Flows 1.0
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2,2-bis[(heptanoyloxy)methyl]butyl Heptanoate (non-preferred Name)

fo-f32919c2baa57b86

Identity

Type
Molecular complex
CAS
78-16-0
EC
201-089-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2,2-bis[(heptanoyloxy)methyl]butyl Heptanoate (non-preferred Name)

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string UQJDVLPHTXQTRP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/3C7H14O2.C6H14O3/c3*1-2-3-4-5-6-7(8)9;1-2-6(3-7,4-8)5-9/h3*2-6H2,1H3,(H,8,9);7-9H,2-5H2,1H3
IUPAC name chemrof:IUPAC_name 1,1,1-Trimethylolpropane triheptanoate
Molecular formula chemrof:molecular_formula C27H50O6
Molecular mass chemrof:molecular_mass 470.691
Monoisotopic mass chemrof:monoisotopic_mass 470.360739
SMILES string chemrof:smiles_string CCC(CO)(CO)CO.CCCCCCC(=O)O.CCCCCCC(=O)O.CCCCCCC(=O)O

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=78-16-0 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.991 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID80893730 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/D253T06MKS enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J114.964D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/66216 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27276000 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9761e8f4-e228-448d-a55c-b9950146b9b7 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
e7bb09b8-8af4-4d77-a6f6-16dfdc6ed6df Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
3b1c7d86-9ef4-44f3-911f-f1903063084d Environmental → Air → Indoor EF 3.1 kg 4
7a5849e4-6e12-4292-a844-bb602b664c07 Environmental → Air → Long-term EF 3.1 kg 0
9b34a6fe-a194-4e6b-aadf-ac0833596ccb Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
a77206e6-162e-442e-8770-e726c4e9f88a Environmental → Air → Unknown EF 3.1 kg 4
ddfbd0c5-a53f-414f-ad4b-597abfbab9e0 Environmental → Ground → Agricultural EF 3.1 kg 4
95e3c131-1f08-4ed4-ab00-91256a912833 Environmental → Ground → Non-agricultural EF 3.1 kg 4
e179bf9c-5bb3-4e74-af58-902c26620851 Environmental → Ground → Unknown EF 3.1 kg 4
b23d7e76-2e90-4520-823b-0be54a6762cc Environmental → Water → Long-term EF 3.1 kg 0
b0a50611-0c12-40dd-8afc-d7fc6b146ae9 Environmental → Water → Ocean EF 3.1 kg 4
63726984-0695-46de-925f-3d6b240050a5 Environmental → Water → Surface water EF 3.1 kg 4
b9d5e464-fec7-40e0-afcb-8bfab0273c90 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 
{
  "flow_object_id": "fo-f32919c2baa57b86",
  "prefLabel": [
    {
      "@value": "2,2-bis[(heptanoyloxy)methyl]butyl Heptanoate (non-preferred Name)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,1,1-Trimethylolpropane triheptanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=78-16-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,1′-[2-Ethyl-2-[[(1-oxoheptyl)oxy]methyl]-1,3-propanediyl] diheptanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Heptanoic acid, 1,1′-[2-ethyl-2-[[(1-oxoheptyl)oxy]methyl]-1,3-propanediyl] ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "Heptanoic acid, 2-ethyl-2-[[(1-oxoheptyl)oxy]methyl]-1,3-propanediyl ester",
      "@language": "en",
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      }
    },
    {
      "@value": "Heptanoic acid, triester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol",
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    {
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}

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