(rac)-12-(2-ethyl-3-methylcycloprop-2-en-1-yl)-[2.2]paracyclophane

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C22H24/c1-3-20-15(2)22(20)21-14-18-9-8-16-4-6-17(7-5-16)10-12-19(21)13-11-18/h4-7,11,13-14,22H,3,8-10,12H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CCC1=C(C1c1cc2ccc1CCc1ccc(CC2)cc1)C, and by the IUPAC name[cheminf_000107]: .

The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-58931

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 78.4 (°C)
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:

The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:

CHMO:0000630 | infrared absorption spectroscopy (IR)

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0000604 | heteronuclear single quantum coherence (HSQC)

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0000599 | correlation spectroscopy (COSY)

CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:

Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigations