4-trans-propyl-4-trans-vinyl-[1,1-bicylohexyl]
fo-0d96cc130c6edf21
Identity
- Type
- NeutralMolecule
- CAS
- 116020-44-1
- EC
- 601-409-2
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 53 across every transformer
Structure
![Structure diagram for 4-trans-propyl-4-trans-vinyl-[1,1-bicylohexyl]](/flow-objects/fo-0d96cc130c6edf21/structure.svg)
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
9- (trans,trans)-4-Ethenyl-4′-propyl-1,1′-bicyclohexyl
- (trans,trans)-4-Propyl-4′-ethenyl-1,1′-bicyclohexane
- 1,1′-Bicyclohexyl, 4-ethenyl-4′-propyl-, (trans,trans)-
- 3-Cy-Cy-1d0
- 3-Cy-Cy-V
- 3-HH-V
- 3CCV
- trans,trans-4-Propyl-4′-vinyl-1,1′-bicyclohexane
- V-HH-3
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | KHDBEDDPFRHGCN-GARHLSDISA-N, WHXQZYNODSVYDX-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/2C17H30/c2*1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h2*4,14-17H,2-3,5-13H2,1H3, InChI=1S/C17H30/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h4,14-17H,2-3,5-13H2,1H3, InChI=1S/C17H30/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h4,14-17H,2-3,5-13H2,1H3/t14-,15-,16-,17- |
| IUPAC name chemrof:IUPAC_name | 1-ethenyl-4-(4-propylcyclohexyl)cyclohexane, 1-propyl-4-(4-vinylcyclohexyl)cyclohexane |
| Molecular formula chemrof:molecular_formula | C17H30, C34H60 |
| SMILES string chemrof:smiles_string | CCCC1CCC(CC1)C2CCC(CC2)C=C, CCCC1CCC(CC1)C2CCC(CC2)C=C.CCCC1CCC(CC1)C2CCC(CC2)C=C |
Known URLs
9Where 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=116020-44-1 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.129.286 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID20921900 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID301377413 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.232.973A | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.777.488A | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/12097469 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/155887648 | enrich_references.pubchem_compound |
| wikidata.org | https://www.wikidata.org/wiki/Q126673648 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 6a84f995-ae1e-49f2-8e0f-c7f9a7204336 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 83801ef8-f46e-44ca-a4f4-257ed7399c03 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| d274e8e7-a14c-4477-9c8d-a98702ca5d95 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| f8d7ec94-bc4f-41ef-9748-ae7585c27a58 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| d2043ca9-325d-45ec-8673-ad8780a40b6a | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| faa2f179-7428-4642-b259-3777bbd29d42 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 14b9f21d-a4e0-498d-9471-4864709bfcb3 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 7f953a64-663d-4c9a-ab3f-87328f44254c | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 1fc76a4e-4746-4149-aac6-365909c11bf7 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 013585ae-df40-48a3-8c5f-fbcc421807f2 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| f0a3d121-6bb5-445e-9927-1568900e3a8d | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| b792ce72-d968-40fa-bdcd-d6014e41e40e | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| f882374f-2e6b-4ef9-bec6-211872f9aa8c | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (53 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-0d96cc130c6edf21",
"prefLabel": [
{
"@value": "4-trans-propyl-4-trans-vinyl-[1,1-bicylohexyl]",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "(trans,trans)-4-Ethenyl-4′-propyl-1,1′-bicyclohexyl",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:116020-44-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=116020-44-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "(trans,trans)-4-Propyl-4′-ethenyl-1,1′-bicyclohexane",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:116020-44-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=116020-44-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,1′-Bicyclohexyl, 4-ethenyl-4′-propyl-, (trans,trans)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:116020-44-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=116020-44-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Cy-Cy-1d0",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:116020-44-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=116020-44-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Cy-Cy-V",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:116020-44-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=116020-44-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-HH-V",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:116020-44-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=116020-44-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3CCV",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:116020-44-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=116020-44-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "trans,trans-4-Propyl-4′-vinyl-1,1′-bicyclohexane",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:116020-44-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=116020-44-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "V-HH-3",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:116020-44-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=116020-44-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C17H30",
"C34H60"
],
"attested_by": {
"C17H30": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
],
"C34H60": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12097469",
"CID:155887648"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCC1CCC(CC1)C2CCC(CC2)C=C"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"KHDBEDDPFRHGCN-GARHLSDISA-N",
"WHXQZYNODSVYDX-UHFFFAOYSA-N"
],
"attested_by": {
"WHXQZYNODSVYDX-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic"
],
"KHDBEDDPFRHGCN-GARHLSDISA-N": [
"enrich_references.commonchemistry_stereochemistry"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12097469",
"CID:155887648"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "enrich_references.commonchemistry_stereochemistry",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:116020-44-1"
],
"prov:wasDerivedFrom": "commonchemistry.inchi"
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"CCCC1CCC(CC1)C2CCC(CC2)C=C",
"CCCC1CCC(CC1)C2CCC(CC2)C=C.CCCC1CCC(CC1)C2CCC(CC2)C=C"
],
"attested_by": {
"CCCC1CCC(CC1)C2CCC(CC2)C=C": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
],
"CCCC1CCC(CC1)C2CCC(CC2)C=C.CCCC1CCC(CC1)C2CCC(CC2)C=C": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "SMILES",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12097469",
"CID:155887648"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCC1CCC(CC1)C2CCC(CC2)C=C"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/2C17H30/c2*1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h2*4,14-17H,2-3,5-13H2,1H3",
"InChI=1S/C17H30/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h4,14-17H,2-3,5-13H2,1H3",
"InChI=1S/C17H30/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h4,14-17H,2-3,5-13H2,1H3/t14-,15-,16-,17-"
],
"attested_by": {
"InChI=1S/2C17H30/c2*1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h2*4,14-17H,2-3,5-13H2,1H3": [
"enrich_references.pubchem_semantic"
],
"InChI=1S/C17H30/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h4,14-17H,2-3,5-13H2,1H3": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
],
"InChI=1S/C17H30/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h4,14-17H,2-3,5-13H2,1H3/t14-,15-,16-,17-": [
"enrich_references.commonchemistry_stereochemistry"
]
},
"rdfs:label": "InChI",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12097469",
"CID:155887648"
],
"prov:wasDerivedFrom": "pubchem.props.InChI"
},
{
"prov:wasGeneratedBy": "enrich_references.commonchemistry_stereochemistry",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:116020-44-1"
],
"prov:wasDerivedFrom": "commonchemistry.inchi"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCC1CCC(CC1)C2CCC(CC2)C=C"
]
}
]
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"@value": [
"1-ethenyl-4-(4-propylcyclohexyl)cyclohexane",
"1-propyl-4-(4-vinylcyclohexyl)cyclohexane"
],
"attested_by": {
"1-ethenyl-4-(4-propylcyclohexyl)cyclohexane": [
"enrich_references.pubchem_semantic"
],
"1-propyl-4-(4-vinylcyclohexyl)cyclohexane": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "IUPAC name",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12097469",
"CID:155887648"
],
"prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
}
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.232.973A",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12097469;CAS:116020-44-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[116020-44-1]"
}
},
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.777.488A",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12097469;CAS:116020-44-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[116020-44-1]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.129.286",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12097469;CAS:116020-44-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[116020-44-1]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=116020-44-1",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"116020-44-1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID20921900",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12097469;CAS:116020-44-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[116020-44-1]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID301377413",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12097469;CAS:116020-44-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[116020-44-1]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/12097469",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12097469;CAS:116020-44-1"
],
"prov:wasDerivedFrom": "pubchem.by_cas[116020-44-1]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/155887648",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:155887648;CAS:116020-44-1"
],
"prov:wasDerivedFrom": "pubchem.by_cas[116020-44-1]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q126673648",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12097469;CAS:116020-44-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[116020-44-1]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "013585ae-df40-48a3-8c5f-fbcc421807f2",
"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": [
"116020-44-1"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=116020-44-1"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=116020-44-1"
}
],
"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": [
"601-409-2"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=601-409-2"
],
"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"
]
}