Quantum Calculation for Musk Molecules Infrared Spectra towards the Understanding of Odor

Table 1

Molecules studied.

Number	IUPAC name	CAS number
1	Oxacyclohexadecan-2-one	106-02-5
2	16(R)-Methyl-oxacyclohexadecan-2-one	69297-56-9
3	16(S)-Methyl-oxacyclohexadecan-2-one	129214-00-2
4	(5Z)-Cyclohexadec-5-en-1-one	37609-25-9
5	(5E)-Cyclohexadec-5-en-1-one
6	(4S,7S)-Cyclopenta[g]-2-benzopyran, 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethyl	172339-62-7
7	(4S,7R)-Cyclopenta[g]-2-benzopyran, 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethyl	252332-95-9
8	1-(2,3-Dihydro-1,1,2,3,3-pentamethyl-1-inden-5-yl)-ethanone	4755-83-3
9	1-[(6)-5,6,7,8-Tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl]-ethanone	85549-79-7
10	2H-[]-Benzothieno[3,2-b]pyran-2-one	5732-22-9
11	4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitro-benzaldehyde	99758-50-6
12	4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitro-benzaldehyde	116-66-5
13		none
14	2-(1-Oxopropoxy)-, 1-(3,3-dimethylcyclohexyl)ethyl ester	236391-76-7
15	1-Propanol, 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methyl-, 1-propanoate	141773-73-1
16	1-Cyclopentene-1-propanol, β,β,2-trimethyl-5-(1-methylethenyl)-, 1-propanoate	84012-64-6
17	Oxacyclotetradecane-2,10-dione	38223-27-7
18	Cyclotetradecanone	3603-99-4
19	2-(1-Oxopropoxy)-, 1-cyclohexyl-1-methylethyl ester	610770-00-8
20		none
21	2-Methoxy-1-methyl-4-(2-methyl-2-propanyl)-3,5-dinitrobenzene	99758-79-9
22	2-Methoxy-4-methyl-1-(2-methylpropyl)-3,5-dinitro-benzene	99758-78-8
23	2,4-Bis(1,1-dimethylethyl)-5-methoxy-3-nitro-benzaldehyde	107342-73-4