Dinocap
fo-dfad3041627a565e
Identity
- Type
- Chemical salt
- CAS
- 39300-45-3
- EC
- 254-408-0
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
This substance carries 6 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
12- 2-Butenoic acid, 2(or 4)-isooctyl-4,6(or 2,6)-dinitrophenyl ester
- Caprane
- Carathane
- Crotothane
- Dicap
- DPC
- DPC (pesticide)
- Karathane
- Karathane 25
- Karathane FN 57
- Karathane LC
- Mildex
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | AFYIFJXNVMNPLD-URCMJFOTSA-N, HBAUNJPHCPXWNK-WEVVVXLNSA-N, ZVJZHLVSRSKTNE-OPIVVEOKSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/2C18H24N2O6/c1-4-8-17(21)26-18-14(10-7-5-6-9-13(2)3)11-15(19(22)23)12-16(18)20(24)25;1-4-8-17(21)26-18-15(19(22)23)11-14(12-16(18)20(24)25)10-7-5-6-9-13(2)3/h2*4,8,11-13H,5-7,9-10H2,1-3H3/b2*8-4+, InChI=1S/C10H9NO4.C8H18.HNO2/c1-2-5-10(12)15-9-7-4-3-6-8(9)11(13)14;1-3-5-7-8-6-4-2;2-1-3/h2-7H,1H3;3-8H2,1-2H3;(H,2,3)/b5-2+;;, InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(20(24)25)12-19(18(22)23)17(15)26-16(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+ |
| Isomeric SMILES string chemrof:isomeric_smiles_string | C/C=C/C(=O)OC1=C(C=C(C=C1[N+](=O)[O-])CCCCCC(C)C)[N+](=O)[O-].C/C=C/C(=O)OC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCCCCC(C)C, CCCCCCC(C)C1=C([N+](=CC(=C1)[N+](=O)[O-])C(=O)[O-])OC(=O)/C=C/C, CCCCCCCC.C/C=C/C(=O)OC1=CC=CC=C1[N+](=O)[O-].N(=O)O |
| IUPAC name chemrof:IUPAC_name | (2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane, (E)-2-butenoic acid (2-nitrophenyl) ester;nitrous acid;octane, (E)-2-butenoic acid [2-(6-methylheptyl)-4,6-dinitrophenyl] ester;(E)-2-butenoic acid [4-(6-methylheptyl)-2,6-dinitrophenyl] ester, (E)-but-2-enoic acid (2-nitrophenyl) ester;nitrous acid;n-octane, (E)-but-2-enoic acid [2-(6-methylheptyl)-4,6-dinitro-phenyl] ester;(E)-but-2-enoic acid [4-(6-methylheptyl)-2,6-dinitro-phenyl] ester, 2-[(E)-but-2-enoyl]oxy-3-(1-methylheptyl)-5-nitro-pyridin-1-ium-1-carboxylate, 2-[(E)-but-2-enoyl]oxy-5-nitro-3-octan-2-yl-pyridin-1-ium-1-carboxylate, 2-[(E)-but-2-enoyl]oxy-5-nitro-3-octan-2-ylpyridin-1-ium-1-carboxylate, 5-nitro-3-octan-2-yl-2-[(E)-1-oxobut-2-enoxy]-1-pyridin-1-iumcarboxylate, [2-(6-methylheptyl)-4,6-dinitro-phenyl] (E)-but-2-enoate;[4-(6-methylheptyl)-2,6-dinitro-phenyl] (E)-but-2-enoate, [2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate;[4-(6-methylheptyl)-2,6-dinitrophenyl] (E)-but-2-enoate |
| Molecular formula chemrof:molecular_formula | C18H24N2O6, C18H28N2O6, C36H48N4O12 |
| SMILES string chemrof:smiles_string | CC=CC(=O)Oc1c(CCCCCC(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-].CC=CC(=O)Oc1c([N+](=O)[O-])cc(CCCCCC(C)C)cc1[N+](=O)[O-], CC=CC(=O)Oc1c(C(C)CCCCCC)cc([N+](=O)[O-])c[n+]1C(=O)[O-], CC=CC(=O)Oc1ccccc1[N+](=O)[O-].CCCCCCCC.O=NO |
Known URLs
7Where 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=39300-45-3 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.049.444 | enrich_references.pubchem_identifier_url |
| chemicalsafety.ilo.org | https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0881 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/156614068 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/163198912 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/171042517 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#3082 | enrich_references.pubchem_identifier_url |
Elementary flows
14| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 4ba4ef7f-dfad-4b8e-8d98-2cae37798499 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| b7991647-9718-482c-968d-0d82e060b22a | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| d5a1351f-4839-44bb-8f0e-611805f631ce | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 7747b0f7-e681-4345-b716-183cff812c86 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 2d69aecb-40f8-4004-bdc2-828596f2b63f | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| a327ac44-7c3d-410f-9489-d10d43bde4f7 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 2ccf20f9-c48b-47e1-8e17-83a97301d993 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 34b0bcac-32b9-4eb9-9d03-e542e0f5ed6d | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 550e11ee347a8a3730dcf657d75a32555266dff8 | Environmental → Ground → Silvicultural | ecoinvent algorithm addition | kg | 0 |
| 50ca1eff-ab32-44e6-b798-8537cba4e7ff | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 81964b36-3569-41dc-b7c5-c89a08797f4d | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 2cac7189-227d-4c06-b3f0-bfdac91479d1 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| de4b7e77-d6ec-4e85-b1d3-60709f560e7e | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| c60607e2-1868-4196-9af4-b24f6dd67499 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (55 changes)
Full record
Flow object JSON
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