4-(2,2,4-Trimethylchroman-4-yl)phenol

• CAS: 472-41-3
• Catalog Number: ACM472413
• Category: Main Products
• Molecular Weight: 268.35
• Molecular Formula: C18H20O2
• Synonyms: 4-P-Hydroxyphenyl-2,2,4-trimethylchroman
• Melting Point: 155-158 °C
• Appearance: White powder

Case Study

Study Of Host-Guest Interaction Energies Of 4-(2,2,4-Trimethylchroman-4-Yl)Phenol

Eikeland, Espen, Mark A. Spackman, and Bo B. Iversen.Crystal Growth & Design 16.12 (2016): 6858-6866.

The subtle intermolecular interaction energies of 17 different inclusion complexes of Dianin compounds have been quantified. Racemic Dianin compounds (4-(2,2,4-trimethylchroman-4-yl)phenol, abbreviated as DC) are known to form inclusion complex guest molecules with a wide variety of variations, and it also forms stable guest-free host-free compounds isostructural to the inclusion complexes. Indications of short-range ordering of guest molecules across the cavity were found in DC/trimethylacetonitrile and DC/acetone cage structures. It was found that the rotation of the hexane guest molecule had a very small net effect on the host-guest interaction energy, suggesting that the guest molecule can rotate without relaxing the host framework. For structures containing multiple disordered guest molecules, the calculated interaction energies help find the most reasonable guest configurations.
The model energies between all unique molecular pairs in the 17 DC cage structures and the empty DC apohost structure were calculated using CrystalExplorer and Gaussian 09. The model (called CE-B3LYP) uses molecular wave functions calculated from crystal geometry using B3LYP-D2/6-31G(d,p). The method exploits the electron density of the unperturbed monomer to obtain four independent energy terms: electrostatic, polarization, dispersion, and exchange repulsion. Each term is scaled to fit a large training set of B3LYP-D2/6-31G(d,p) grid-corrected energies from organic and inorganic crystals. The unit cell parameters and host molecule coordinates are fixed to experimental values and symmetry is reduced to P1̅.

Custom Q&A

What is the molecular formula of the keyword?

The molecular formula of the keyword is C18H20O2.

What is the molecular weight of the keyword?

The molecular weight of the keyword is 268.3 g/mol.

What are the synonyms of the keyword?

The synonyms of the keyword are:
472-41-3
4-(2,2,4-trimethylchroman-4-yl)phenol
Dianin's compound
Phenol, 4-(3,4-dihydro-2,2,4-trimethyl-2H-1-benzopyran-4-yl)-
4-p-Hydroxyphenyl-2,2,4-trimethylchroman

What is the IUPAC name of the keyword?

The IUPAC name of the keyword is 4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol.

What is the InChI of the keyword?

The InChI of the keyword is InChI=1S/C18H20O2/c1-17(2)12-18(3,13-8-10-14(19)11-9-13)15-6-4-5-7-16(15)20-17/h4-11,19H,12H2,1-3H3.

What is the InChIKey of the keyword?

The InChIKey of the keyword is KXYDGGNWZUHESZ-UHFFFAOYSA-N.

What is the canonical SMILES of the keyword?

The canonical SMILES of the keyword is CC1(CC(C2=CC=CC=C2O1)(C)C3=CC=C(C=C3)O).

What is the CAS number of the keyword?

The CAS number of the keyword is 472-41-3.

What is the UNII of the keyword?

The UNII of the keyword is 90766708Z6.

What is the XLogP3-AA value of the keyword?

The XLogP3-AA value of the keyword is 4.5.