Advances in Chemistry / 2014 / Article / Tab 1

Research Article

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

Table 1

Molecules studied.

NumberIUPAC nameCAS number

1Oxacyclohexadecan-2-one106-02-5

216(R)-Methyl-oxacyclohexadecan-2-one69297-56-9

316(S)-Methyl-oxacyclohexadecan-2-one129214-00-2

4(5Z)-Cyclohexadec-5-en-1-one37609-25-9

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-hexamethyl172339-62-7

7(4S,7R)-Cyclopenta[g]-2-benzopyran, 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethyl252332-95-9

81-(2,3-Dihydro-1,1,2,3,3-pentamethyl-1-inden-5-yl)-ethanone4755-83-3

91-[(6)-5,6,7,8-Tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl]-ethanone85549-79-7

102H-[]-Benzothieno[3,2-b]pyran-2-one5732-22-9

114-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitro-benzaldehyde99758-50-6

124-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitro-benzaldehyde116-66-5

13none

142-(1-Oxopropoxy)-, 1-(3,3-dimethylcyclohexyl)ethyl ester236391-76-7

151-Propanol, 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methyl-, 1-propanoate141773-73-1

161-Cyclopentene-1-propanol, β,β,2-trimethyl-5-(1-methylethenyl)-, 1-propanoate84012-64-6

17Oxacyclotetradecane-2,10-dione38223-27-7

18Cyclotetradecanone3603-99-4

192-(1-Oxopropoxy)-, 1-cyclohexyl-1-methylethyl ester610770-00-8

20none

212-Methoxy-1-methyl-4-(2-methyl-2-propanyl)-3,5-dinitrobenzene 99758-79-9

222-Methoxy-4-methyl-1-(2-methylpropyl)-3,5-dinitro-benzene99758-78-8

232,4-Bis(1,1-dimethylethyl)-5-methoxy-3-nitro-benzaldehyde107342-73-4