Consensus flow list

Esterification Product Of Tricyclo[5.2.1.0~2,6~]decane Dimethanol And Prop-2-enoic Acid

fo-a07f385f53309a87

Identity

Type
Neutral molecule
CAS
42594-17-2
EC
255-901-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Esterification Product Of Tricyclo[5.2.1.0~2,6~]decane Dimethanol And Prop-2-enoic Acid

This substance carries 4 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

39

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PHBAKVPDAOWHDH-QUFRNCFNSA-N, VEBCLRKUSAGCDF-KRVFBJBGSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C18H24O4/c1-3-16(19)21-9-11-5-6-14-15-8-12(18(11)14)7-13(15)10-22-17(20)4-2/h3-4,11-15,18H,1-2,5-10H2, InChI=1S/C18H24O4/c1-3-16(19)21-9-11-5-6-14-15-8-12(18(11)14)7-13(15)10-22-17(20)4-2/h3-4,11-15,18H,1-2,5-10H2/t11?,12-,13+,14+,15-,18-/m0/s1, InChI=1S/C18H24O4/c1-3-17(19)21-9-15-13-8-14(12-7-5-6-11(12)13)16(15)10-22-18(20)4-2/h3-4,11-16H,1-2,5-10H2, InChI=1S/C18H24O4/c1-3-17(19)21-9-15-13-8-14(12-7-5-6-11(12)13)16(15)10-22-18(20)4-2/h3-4,11-16H,1-2,5-10H2/t11?,12?,13-,14+,15?,16?
Isomeric SMILES string chemrof:isomeric_smiles_string C=CC(=O)OCC1[C@@H]2C[C@H](C1COC(=O)C=C)C3C2CCC3, C=CC(=O)OC[C@H]1C[C@H]2C[C@@H]1[C@@H]3[C@H]2C(CC3)COC(=O)C=C
IUPAC name chemrof:IUPAC_name 2-propenoic acid [(1R,2S,6R,7R,8S)-8-(1-oxoprop-2-enoxymethyl)-3-tricyclo[5.2.1.02,6]decanyl]methyl ester, 2-propenoic acid [(1S,7R)-9-(1-oxoprop-2-enoxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl ester, 2-propenoic acid [8-(1-oxoprop-2-enoxymethyl)-3-tricyclo[5.2.1.02,6]decanyl]methyl ester, 2-propenoic acid [9-(1-oxoprop-2-enoxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl ester, [(1R,2S,6R,7R,8S)-8-(prop-2-enoyloxymethyl)-3-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate, [(1S,7R)-9-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate, [8-(prop-2-enoyloxymethyl)-3-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate, [9-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate, acrylic acid [(1R,2S,6R,7R,8S)-8-(acryloyloxymethyl)-3-tricyclo[5.2.1.02,6]decanyl]methyl ester, acrylic acid [(1S,7R)-9-(acryloyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl ester, acrylic acid [8-(acryloyloxymethyl)-3-tricyclo[5.2.1.02,6]decanyl]methyl ester, acrylic acid [9-(acryloyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl ester
Molecular formula chemrof:molecular_formula C18H24O4
SMILES string chemrof:smiles_string C=CC(=O)OCC1C(COC(=O)C=C)C2CC1C1CCCC12, C=CC(=O)OCC1CC2CC1C1CCC(COC(=O)C=C)C21

Known URLs

11

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=42594-17-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.050.802 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5044940 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3184120 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/EGF1C3CEO3 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J195.818F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/16213668 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/167994135 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/18716306 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/3036974 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27277172 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
941f717f-9826-4052-be40-14b8a392894d Environmental → Air → Aircraft cruise height EF 3.1 kg 4
d5899ec9-ba69-4a35-ab1b-c5f95935455c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
f6752801-ceda-4b75-9cce-60ce2feec63f Environmental → Air → Indoor EF 3.1 kg 4
627db3bb-64cb-4acf-a2e0-220ba32d4c6f Environmental → Air → Long-term EF 3.1 kg 0
8201e39d-02ea-4b45-a756-f20c10fd4a04 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
8c6512d3-6adc-4a03-a720-bffa8a20a397 Environmental → Air → Unknown EF 3.1 kg 4
80fc0dc7-21f5-4498-ba24-3422f9903973 Environmental → Ground → Agricultural EF 3.1 kg 4
e8597c60-4075-4032-8a36-fe6e3c7ca46a Environmental → Ground → Non-agricultural EF 3.1 kg 4
913f6af9-5535-484c-921b-c4b11664625e Environmental → Ground → Unknown EF 3.1 kg 4
373a8b17-d124-458d-9a5d-ff691af09225 Environmental → Water → Long-term EF 3.1 kg 0
b62794d2-9b63-42a2-8c96-482c8d5a9631 Environmental → Water → Ocean EF 3.1 kg 4
d92f0aa0-8d8d-4d6f-86f0-413e1f36d459 Environmental → Water → Surface water EF 3.1 kg 4
bccde1bd-51c5-4036-91e5-5c03f40b01eb Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
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      "@value": "NK Ester A-DCP",
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      "@value": "NK Ester A-DCP-L",
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      "@value": "Sartomer SR 833",
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      "@value": "Sinfony Activator",
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      "@value": "Sinfony dentin",
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    },
    {
      "@value": "SR 833NS",
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      "@value": "SR 833SX",
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    "seed_uuid": "373a8b17-d124-458d-9a5d-ff691af09225",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "42594-17-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=42594-17-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=42594-17-2"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "255-901-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=255-901-3"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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