| Name | Formula | Alpha formula | Edge | Filename (right click to 'save target as') | Citation |
| DABCO: 1,4diazabicyclo[2,2,2]octane | C6H12N2 | C6H12N2 | C 1s | va-0cckk.os | RUH95 |
| DABCO: 1,4diazabicyclo[2,2,2]octane | C6H12N2 | C6H12N2 | N 1s | va-0nnkk.os | RUH95 |
| Decaborane | B10H14 | B10H14 | B 1s | bj-0bbkk.os | HW&93 |
| Decylalcohol | C10H21OH | C10H22O | C 1s | da-0cckk.os | HI88a |
| Diacetimide | ME(CO)NH(CO)ME | C4H7N02 | C1s | kn-0cckk.os | |
| Diacetimide | ME(CO)NH(CO)ME | C4H7N02 | N1s | kn-0nnkk.os | |
| Diacetimide | ME(CO)NH(CO)ME | C4H7N02 | O1s | kn-0ookk.os | |
| Diazadiene | C10N2H18 | C10H20N2 | C 1s | dn-0cckk.os | LU+99 |
| Diazadiene | C10N2H18 | C10H20N2 | N 1s | dn-0nnkk.os | LU+99 |
| Dicobaltoctacarbonyl | Co2(CO)8 | C8Co2O8 | C 1s | cc-0cckk.os | RWH91 |
| Dicobaltoctacarbonyl | Co2(CO)8 | C8Co2O8 | Co 2p | cc-0col3.os | RWH91 |
| Dicobaltoctacarbonyl | Co2(CO)8 | C8Co2O8 | O 1s | cc-0ookk.os | RWH91 |
| Dicyanoimidazole | C3N2H2(CN)2 | C5H2N4 | C 1s | di-0cckk.os | AHG93 |
| Dicyanoimidazole | C3N2H2(CN)2 | C5H2N4 | N 1s | di-0nnkk.os | AHG93 |
| Diethylcarborane | B4H4C2(Et)2 | B4C6H14 | B 1s | bh-0bbkk.os | HW&93 |
| Diethylcarborane | B4H4C2(Et)2 | B4C6H14 | C 1s | bh-0cckk.os | HW&93 |
| Diethylether | (C2H5)2O | C4H10O | C 1s | de-0cckk.os | UH&95b |
| Diethylether | (C2H5)2O | C4H10O | O 1s | de-0ookk.os | UH&95b |
| Difluorobenzene | c-C6H4F2 | C6F2H4 | C 1s | df-0cckk.os | HF&87 |
| Difluorobenzene | c-C6H4F2 | C6F2H4 | F 1s | df-0ffkk.os | HF&87 |
| Dihydropyran | c-C5H8O | C5H8O | C 1s | dp-0cckk.os | NIH86 |
| Dihydropyran | c-C5H8O | C5H8O | O 1s | dp-0ookk.os | NIH86 |
| dimethyl carbonate | (CH3O)2CO | C3H6O3 | O 1s | gm-0ookk.os | HW&91 |
| Dimethyl cyclobutene | C6H10 | C6H10 | C 1s | ya-0cckk.os | EL+98 |
| dimethyl isophthalate | C6H4-1,3-(CO2CH3)2 | C10H10O4 | C 1s | un-0cckk.os | UH+97a |
| dimethyl isophthalate | C6H4-1,3-(CO2CH3)2 | C10H10O4 | O 1s | un-0ookk.os | UH+97a |
| Dimethyl Malonate | ME(O)CO(CH2)CO(O)ME | C5H8O4 | C1s | kq-0cckk.os | |
| Dimethyl Malonate | ME(O)CO(CH2)CO(O)ME | C5H8O4 | O1s | kq-0ookk.os | |
| dimethyl phthalate | C6H4-1,2-(CO2CH3)2 | C10H10O4 | C 1s | um-0cckk.os | UH+97a |
| dimethyl phthalate | C6H4-1,2-(CO2CH3)2 | C10H10O4 | O 1s | um-0ookk.os | UH+97a |
| dimethyl pyrocarbonate | MeO-CO-O-CO-OMe | C4H6O5 | C 1s | kl-0cckk.os | |
| Dimethyl Pyrocarbonate | ME(O)CO(O)CO(O)ME | C4H6O5 | O1s | kl-0ookk.os | |
| dimethylamino trimethylsilane | Me3Si[NMe2] | C5H15NSi | C 1s | ug-0cckk.os | UH94b |
| dimethylamino trimethylsilane | Me3Si[NMe2] | C5H15NSi | N 1s | ug-0nnkk.os | UH94b |
| dimethylamino trimethylsilane | Me3Si[NMe2] | C5H15NSi | Si 2p | ug-0sill.os | UH94b |
| Dimethyl-terephthalate | CH3O-CO-C6H4-COOCH3 | C10H10O4 | C 1s | dt-0cckk.os | UH&95b |
| Dimethyl-terephthalate | CH3O-CO-C6H4-COOCH3 | C10H10O4 | O 1s | dt-0ookk.os | UH&95b |
| dimethyltetrafluorobenzeocyclobutane | C10H8F4 | C10F4H8 | C 1s | ve-0cckk.os | UH96 |
| diphenyl carbonate | (C6H5O)2CO | C13H10O3 | C 1s | gp-0cckk.os | HW&91 |
| diphenylmethane | (C6H5)2CH2 | C13H12 | C 1s | ih-0cckk.os | UH&95b |
| Diphenyl-phosphaborane | Bz2PB5H8 | B5C12H18P | B 1s | bm-0bbkk.os | HLD91 |
| Diphenyl-phosphaborane | Bz2PB5H8 | B5C12H18P | C 1s | bm-0cckk.os | HLD91 |
| Di-t-butylphosphorus chloride | (C4H9)2PCl | ClC8H18P | C 1s | pb-0cckk.os | HH+98 |
| Di-t-butylphosphorus chloride | (C4H9)2PCl | ClC8H18P | P 2p | pb-0ppmm.os | HH+98 |
| Di-t-butylphosphorus chloride | (C4H9)2PCl | ClC8H18P | Cl 2p | pb-0xxmm.os | HH+98 |