Organic compounds list
A practical list of common and important organic compounds grouped by functional class, with structures and source identifiers.
| Name | Formula | MW (g/mol) | Category | SMILES | PubChem CID | |
|---|---|---|---|---|---|---|
| Methane | CH4 | 16.04 | Alkane | C | 297 | |
| Ethane | C2H6 | 30.07 | Alkane | CC | 6324 | |
| Benzene | C6H6 | 78.11 | Aromatic hydrocarbon | c1ccccc1 | 241 | |
| Ethanol | C2H6O | 46.07 | Alcohol | CCO | 702 | |
| Acetone | C3H6O | 58.08 | Ketone | CC(=O)C | 180 | |
| Acetic acid | C2H4O2 | 60.05 | Carboxylic acid | CC(=O)O | 176 | |
| Formaldehyde | CH2O | 30.03 | Aldehyde | C=O | 712 | |
| Toluene | C7H8 | 92.14 | Aromatic hydrocarbon | Cc1ccccc1 | 1140 | |
| Phenol | C6H6O | 94.11 | Phenol | Oc1ccccc1 | 996 | |
| D-Glucose | C6H12O6 | 180.16 | Carbohydrate | C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O | 5793 | |
| Propane | C3H8 | 44.10 | Alkane | CCC | 6334 | |
| Ethene | C2H4 | 28.05 | Alkene | C=C | 6325 | |
| Acetylene | C2H2 | 26.04 | Alkyne | C#C | 6326 | |
| Methanol | CH4O | 32.04 | Alcohol | CO | 887 | |
| Acetaldehyde | C2H4O | 44.05 | Aldehyde | CC=O | 177 | |
| Ethyl acetate | C4H8O2 | 88.11 | Ester | CCOC(=O)C | 8857 | |
| Aniline | C6H7N | 93.13 | Aromatic amine | C1=CC=C(C=C1)N | 6115 | |
| Pyridine | C5H5N | 79.10 | Heteroaromatic compound | C1=CC=NC=C1 | 1049 | |
| Formic acid | CH2O2 | 46.03 | Carboxylic acid | C(=O)O | 284 | |
| Propionic acid | C3H6O2 | 74.08 | Carboxylic acid | CCC(=O)O | 1032 | |
| Butyric acid | C4H8O2 | 88.11 | Carboxylic acid | CCCC(=O)O | 264 | |
| Lactic acid | C3H6O3 | 90.08 | Hydroxy acid | CC(C(=O)O)O | 612 | |
| Glycerol | C3H8O3 | 92.09 | Polyol | C(C(CO)O)O | 753 | |
| Diethyl ether | C4H10O | 74.12 | Ether | CCOCC | 3283 | |
| Dimethyl ether | C2H6O | 46.07 | Ether | COC | 8254 | |
| Methyl acetate | C3H6O2 | 74.08 | Ester | CC(=O)OC | 6584 | |
| Acetamide | C2H5NO | 59.07 | Amide | CC(=O)N | 178 | |
| Methylamine | CH5N | 31.06 | Amine | CN | 6329 | |
| Ethylamine | C2H7N | 45.09 | Amine | CCN | 6341 | |
| Nitromethane | CH3NO2 | 61.04 | Nitro compound | C[N+](=O)[O-] | 6375 | |
| Chlorobenzene | C6H5Cl | 112.56 | Aryl halide | C1=CC=C(C=C1)Cl | 7964 | |
| Styrene | C8H8 | 104.15 | Alkenyl aromatic | C=CC1=CC=CC=C1 | 7501 | |
| Naphthalene | C10H8 | 128.17 | Polycyclic aromatic hydrocarbon | C1=CC=C2C=CC=CC2=C1 | 931 | |
| Pyrrole | C4H5N | 67.09 | Heteroaromatic compound | C1=CNC=C1 | 8027 | |
| Furan | C4H4O | 68.07 | Heteroaromatic compound | C1=COC=C1 | 8029 | |
| Thiophene | C4H4S | 84.14 | Heteroaromatic compound | C1=CSC=C1 | 8030 | |
| Cyclohexanol | C6H12O | 100.16 | Alcohol | C1CCC(CC1)O | 7966 | |
| Benzoic acid | C7H6O2 | 122.12 | Aromatic carboxylic acid | C1=CC=C(C=C1)C(=O)O | 243 | |
| Salicylic acid | C7H6O3 | 138.12 | Phenolic acid | C1=CC=C(C(=C1)C(=O)O)O | 338 | |
| Isopropanol | C3H8O | 60.10 | Alcohol | CC(C)O | 3776 | |
| Butanone | C4H8O | 72.11 | Ketone | CCC(=O)C | 6569 | |
| Butane | C4H10 | 58.12 | Alkane | CCCC | 7843 | |
| Pentane | C5H12 | 72.15 | Alkane | CCCCC | 8003 | |
| Hexane | C6H14 | 86.18 | Alkane | CCCCCC | 8058 | |
| Heptane | C7H16 | 100.21 | Alkane | CCCCCCC | 8900 | |
| Octane | C8H18 | 114.23 | Alkane | CCCCCCCC | 356 | |
| Nonane | C9H20 | 128.26 | Alkane | CCCCCCCCC | 8141 | |
| Decane | C10H22 | 142.29 | Alkane | CCCCCCCCCC | 15600 | |
| Undecane | C11H24 | 156.31 | Alkane | CCCCCCCCCCC | 14257 | |
| Dodecane | C12H26 | 170.34 | Alkane | CCCCCCCCCCCC | 8182 | |
| Tridecane | C13H28 | 184.37 | Alkane | CCCCCCCCCCCCC | 12388 | |
| Tetradecane | C14H30 | 198.39 | Alkane | CCCCCCCCCCCCCC | 12389 | |
| Pentadecane | C15H32 | 212.42 | Alkane | CCCCCCCCCCCCCCC | 12391 | |
| Hexadecane | C16H34 | 226.45 | Alkane | CCCCCCCCCCCCCCCC | 11006 | |
| Heptadecane | C17H36 | 240.47 | Alkane | CCCCCCCCCCCCCCCCC | 12398 | |
| Octadecane | C18H38 | 254.50 | Alkane | CCCCCCCCCCCCCCCCCC | 11635 | |
| Nonadecane | C19H40 | 268.53 | Alkane | CCCCCCCCCCCCCCCCCCC | 12401 | |
| Eicosane | C20H42 | 282.56 | Alkane | CCCCCCCCCCCCCCCCCCCC | 8222 | |
| Propene | C3H6 | 42.08 | Alkene | CC=C | 8252 | |
| 1-Butene | C4H8 | 56.11 | Alkene | CCC=C | 7844 | |
| 1-Pentene | C5H10 | 70.13 | Alkene | CCCC=C | 8004 | |
| 1-Hexene | C6H12 | 84.16 | Alkene | CCCCC=C | 11597 | |
| 1-Heptene | C7H14 | 98.19 | Alkene | CCCCCC=C | 11610 | |
| 1-Octene | C8H16 | 112.22 | Alkene | CCCCCCC=C | 8125 | |
| 1-Nonene | C9H18 | 126.24 | Alkene | CCCCCCCC=C | 31285 | |
| 1-Decene | C10H20 | 140.27 | Alkene | CCCCCCCCC=C | 13381 | |
| Cyclohexene | C6H10 | 82.15 | Alkene | C1CCC=CC1 | 8079 | |
| Isobutylene | C4H8 | 56.11 | Alkene | CC(=C)C | 8255 | |
| Propyne | C3H4 | 40.07 | Alkyne | CC#C | 6335 | |
| 1-Butyne | C4H6 | 54.09 | Alkyne | CCC#C | 7846 | |
| 1-Pentyne | C5H8 | 68.12 | Alkyne | CCCC#C | 12309 | |
| 1-Hexyne | C6H10 | 82.15 | Alkyne | CCCCC#C | 12732 | |
| 1-Heptyne | C7H12 | 96.17 | Alkyne | CCCCCC#C | 12350 | |
| 1-Octyne | C8H14 | 110.20 | Alkyne | CCCCCCC#C | 12370 | |
| 1-Nonyne | C9H16 | 124.23 | Alkyne | CCCCCCCC#C | 18937 | |
| 1-Decyne | C10H18 | 138.25 | Alkyne | CCCCCCCCC#C | 12997 | |
| 1-Propanol | C3H8O | 60.10 | Alcohol | CCCO | 1031 | |
| 1-Butanol | C4H10O | 74.12 | Alcohol | CCCCO | 263 | |
| 2-Butanol | C4H10O | 74.12 | Alcohol | CCC(C)O | 6568 | |
| Tert-Butanol | C4H10O | 74.12 | Alcohol | CC(C)(C)O | 6386 | |
| 1-Pentanol | C5H12O | 88.15 | Alcohol | CCCCCO | 6276 | |
| 1-Hexanol | C6H14O | 102.18 | Alcohol | CCCCCCO | 8103 | |
| 1-Heptanol | C7H16O | 116.20 | Alcohol | CCCCCCCO | 8129 | |
| 1-Octanol | C8H18O | 130.23 | Alcohol | CCCCCCCCO | 957 | |
| Ethylene Glycol | C2H6O2 | 62.07 | Alcohol | C(CO)O | 174 | |
| Benzyl Alcohol | C7H8O | 108.14 | Alcohol | C1=CC=C(C=C1)CO | 244 | |
| Propanal | C3H6O | 58.08 | Aldehyde | CCC=O | 527 | |
| Butanal | C4H8O | 72.11 | Aldehyde | CCCC=O | 261 | |
| Pentanal | C5H10O | 86.13 | Aldehyde | CCCCC=O | 8063 | |
| Hexanal | C6H12O | 100.16 | Aldehyde | CCCCCC=O | 6184 | |
| Heptanal | C7H14O | 114.19 | Aldehyde | CCCCCCC=O | 8130 | |
| Octanal | C8H16O | 128.22 | Aldehyde | CCCCCCCC=O | 454 | |
| Benzaldehyde | C7H6O | 106.12 | Aldehyde | C1=CC=C(C=C1)C=O | 240 | |
| Cinnamaldehyde | C9H8O | 132.16 | Aldehyde | C1=CC=C(C=C1)/C=C/C=O | 637511 | |
| 2-Pentanone | C5H10O | 86.13 | Ketone | CCCC(=O)C | 7895 | |
| 3-Pentanone | C5H10O | 86.13 | Ketone | CCC(=O)CC | 7288 | |
| 2-Hexanone | C6H12O | 100.16 | Ketone | CCCCC(=O)C | 11583 | |
| Cyclohexanone | C6H10O | 98.15 | Ketone | C1CCC(=O)CC1 | 7967 | |
| Acetophenone | C8H8O | 120.15 | Ketone | CC(=O)C1=CC=CC=C1 | 7410 | |
| Benzophenone | C13H10O | 182.22 | Ketone | C1=CC=C(C=C1)C(=O)C2=CC=CC=C2 | 3102 |
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Methodology
This list starts with well-known carbon-containing compounds across major functional classes. PubChem provides canonical identifiers and SMILES; ChEBI and ChEMBL are recommended for expanded class and bioactivity annotations.
Sources
PubChem
Canonical compound identifiers, names, formulas, structures, SMILES, and downloadable compound records.
ChEBI
Chemical ontology classes, biological roles, synonyms, formulas, SMILES, InChI, and ChEBI identifiers.
ChEMBL
Manually curated bioactive and drug-like molecule data, including drug status and ChEMBL identifiers.
NIST Chemistry WebBook
Reference physical chemistry data and diatomic constants for selected species.
RDKit
Derived descriptors such as molecular weight, LogP, TPSA, hydrogen-bond counts, and canonicalized structures.