High-Resolution Rotational Spectroscopy and Interstellar Search for Isopropyl Isothiocyanate was written by Xu, Yugao;Zhang, Jiaqi;Li, Wenqin;Li, Juan;Feng, Gang. And the article was included in ACS Earth and Space Chemistry in 2021.Computed Properties of C4H7NS The following contents are mentioned in the article:
The pure rotational spectrum of iso-Pr isothiocyanate was measured using a supersonic-jet Fourier transform microwave spectrometer in the frequency region of 2-20 GHz. The rotational transition assignments were extended to the monosubstituted 13C, one 34S, and one 15N isotopic species in natural abundance. The exptl. measurements yielded accurate spectroscopic parameters including rotational constants, quantic centrifugal distortion constants, and 14N nuclear quadrupole coupling constants The determined rotational constants were used to derive the skeleton structure of iso-Pr isothiocyanate. Rotational spectroscopy and structural analyses provide unambiguous evidence that the trans form of the mol. is the global min. Based on the spectroscopic results, an astronomical search for iso-Pr isothiocyanate toward Sgr B2(N) was carried out using a Shanghai Tianma radio telescope (TMRT); however, none of the predicted rotational transitions were detected. The upper limits for the abundance of trans (CH3)2CHNCS relative to H2 in Sgr B2(N) were estimated to be X((CH3)2CHNCS) < 8 x 10-12. This study involved multiple reactions and reactants, such as Isopropylisothiocyanate (cas: 2253-73-8Computed Properties of C4H7NS).
Isopropylisothiocyanate (cas: 2253-73-8) belongs to esters. Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is γ-valerolactone.Computed Properties of C4H7NS
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics