Consensus flow list

1,7,7-trimethylbicyclo[2.2.1]hept-2-yl Acrylate

fo-08b8c99daac3cdd3

Identity

Type
NeutralMolecule
CAS
5888-33-5
EC
227-561-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl Acrylate

This substance carries 7 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

38

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PSGCQDPCAWOCSH-BOURZNODSA-N, PSGCQDPCAWOCSH-BREBYQMCSA-N, PSGCQDPCAWOCSH-DZGIZQBRSA-N, PSGCQDPCAWOCSH-OUJBWJOFSA-N, PSGCQDPCAWOCSH-RUETXSTFSA-N, PSGCQDPCAWOCSH-ZPPKWKGLSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3, InChI=1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3/t9-,10-,13+/m0/s1, InChI=1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3/t9-,10-,13+/m1/s1, InChI=1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3/t9-,10?,13+/m0/s1, InChI=1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3/t9-,10?,13-/m0/s1, InChI=1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3/t9?,10-,13?/m1/s1, InChI=1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3/t9?,10?,13-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC1(C2CCC1([C@@H](C2)OC(=O)C=C)C)C, C[C@@]12CCC(C1(C)C)CC2OC(=O)C=C, C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)C=C, C[C@@]12CC[C@H](C1(C)C)CC2OC(=O)C=C, C[C@]12CC[C@H](C1(C)C)CC2OC(=O)C=C, C[C@]12CC[C@H](C1(C)C)C[C@@H]2OC(=O)C=C
IUPAC name chemrof:IUPAC_name 2-propenoic acid [(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester, 2-propenoic acid [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester, 2-propenoic acid [(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester, 2-propenoic acid [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester, 2-propenoic acid [(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester, 2-propenoic acid [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester, [(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate, [(1R)-1,7,7-trimethylnorbornan-2-yl] prop-2-enoate, [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate, [(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl] prop-2-enoate, [(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate, [(1R,4S)-1,7,7-trimethylnorbornan-2-yl] prop-2-enoate, [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate, [(1S,2S,4S)-1,7,7-trimethylnorbornan-2-yl] prop-2-enoate, [(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate, [(1S,4S)-1,7,7-trimethylnorbornan-2-yl] prop-2-enoate, [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate, [(2R)-1,7,7-trimethylnorbornan-2-yl] prop-2-enoate, acrylic acid [(1R)-1,7,7-trimethylnorbornan-2-yl] ester, acrylic acid [(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl] ester, acrylic acid [(1R,4S)-1,7,7-trimethylnorbornan-2-yl] ester, acrylic acid [(1S,2S,4S)-1,7,7-trimethylnorbornan-2-yl] ester, acrylic acid [(1S,4S)-1,7,7-trimethylnorbornan-2-yl] ester, acrylic acid [(2R)-1,7,7-trimethylnorbornan-2-yl] ester
Molecular formula chemrof:molecular_formula C13H20O2
Molecular mass chemrof:molecular_mass 208.301
Monoisotopic mass chemrof:monoisotopic_mass 208.14633
SMILES string chemrof:smiles_string C=CC(=O)OC1CC2CCC1(C)C2(C)C

Known URLs

14

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=30323-87-6 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=5888-33-5 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:189122 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.025.055 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5052250 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/IX0PRH184P enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J215.746B enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J215.747K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/121476710 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/122130333 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/137705836 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/639970 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/904858 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/93013 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
469a0e9f-01af-4f3d-8c47-932765d2364d Environmental → Air → Aircraft cruise height EF 3.1 kg 4
ff24280a-403f-4c08-ac47-b8797bfee05f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
61d7c29f-3c57-4f00-a0c5-6bfa1cf099fe Environmental → Air → Indoor EF 3.1 kg 4
6023db3d-b071-43b3-9f75-aa059743f30b Environmental → Air → Long-term EF 3.1 kg 0
faa2f4f0-26e1-4609-82e3-b3762ad2eb6b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
38ec8e00-6772-4a24-b7a3-7eacdf96b36f Environmental → Air → Unknown EF 3.1 kg 4
0fc02cec-d251-4f23-bf71-6b297b948645 Environmental → Ground → Agricultural EF 3.1 kg 4
60384449-b876-4bb2-976a-cb8f35efa1af Environmental → Ground → Non-agricultural EF 3.1 kg 4
8754554d-88fb-4148-8e5e-fac2c416c809 Environmental → Ground → Unknown EF 3.1 kg 4
5955ca45-2f6e-445b-ace4-43a2b3cfbf7b Environmental → Water → Long-term EF 3.1 kg 0
5748f839-42cc-4928-8267-3d53e8210f4e Environmental → Water → Ocean EF 3.1 kg 4
debfd0de-628b-4522-98ca-368be381506f Environmental → Water → Surface water EF 3.1 kg 4
704601d2-8c38-4b07-bc10-f0f9090e9cd5 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": "IBXA",
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      "@value": "Isonorbornyl acrylate",
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      "@value": "Kayarad RM 1002",
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    },
    {
      "@value": "Light Acrylate IB-XA",
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    {
      "@value": "Miramer M 1121",
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      "@value": "Miramer M 1140",
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    },
    {
      "@value": "Newfrontier IBA",
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      "@value": "NK Ester A-IB",
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    },
    {
      "@value": "Sartomer SR 506",
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    {
      "@value": "Sartomer SR 506D",
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