Pinane
fo-3d23da947b4557e6
Identity
- Type
- Neutral molecule
- CAS
- 473-55-2
- EC
- 207-467-1
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 58 across every transformer
Structure
Alternative labels
3- 2,6,6-trimethylbicyclo[3.1.1]heptane
- Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-
- dihydropinene
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | XOKSLPVRUOBDEW-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3 |
| IUPAC name chemrof:IUPAC_name | Pinane |
| Molecular formula chemrof:molecular_formula | C10H18 |
| Molecular mass chemrof:molecular_mass | 138.254 |
| Monoisotopic mass chemrof:monoisotopic_mass | 138.14085, 138.140851 |
| SMILES string chemrof:smiles_string | CC1CCC2CC1C2(C)C |
Known URLs
17Where 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=473-55-2 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35710 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.006.790 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.027.253 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.030.559 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID7025922 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=76674 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1422299 | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0256559 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J9.284C | enrich_references.pubchem_identifier_url |
| LIPID MAPS | https://www.lipidmaps.org/databases/lmsd/LMPR0102120026 | enrich_references.chebi_xrefs |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=55199 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/10129 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#3295 | enrich_references.pubchem_identifier_url |
| reaxys | reaxys:1847301 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q2095373 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Pinane | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 44e9b08f-0b1a-4fd2-9325-99393cf08908 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| dc8bded6-7720-4963-8dcc-4c7509871b0a | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 87d834e4-7f86-4ae8-8377-b8908f46a79e | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| bd16b82d-58fa-42c3-8049-75f0d25d2954 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 453dd055-2793-4d4d-9666-5a454ceaaabd | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 12acd948-5633-4538-a098-5af223d869cb | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| b77a292f-6ad1-4e8b-aebf-38376580f029 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| fa9405be-5d9d-4430-b366-4b9b3adbff90 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| a9c086bd-080f-4a14-8aa9-9a298f43d810 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| dfedd5dd-45d2-4156-9cc9-0eb0a64b2e55 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| e302a784-0ec7-4f27-ac71-c67a2fd67512 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 539c562a-05a2-4af9-b99a-f4ef9971ec84 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 09a66561-004e-43bd-86f8-b5a2381b7459 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (58 changes)
Full record
Flow object JSON
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"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"http://www.w3.org/2004/02/skos/core#definition": [
{
"@value": "A monoterpene that is bicyclo[3.1.1]heptane substituted by methyl groups at positions 2, 6 and 6.",
"@language": "en",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_definition",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_35710"
],
"prov:wasDerivedFrom": "chebi.definition"
}
}
],
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works