2,2,5-Trimethylhex-4-enal
Formula:C9H16O
CAS:1000-30-2
| Property | Value |
| Casrn | 1000-30-2 |
| MolName | 2,2,5-Trimethylhex-4-enal |
| MolecularFormula | C9H16O |
| Smiles | CC(C)(CC=C(C)C)C=O |
| InChI | InChI=1S/C9H16O/c1-8(2)5-6-9(3,4)7-10/h5,7H,6H2,1-4H3 |
| InChIK | TVJYZLLDEHOCJE-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 969351610bc767c3 |
| TotalMolweight | 140.225 |
| Molweight | 140.225 |
| MonoisotopicMass | 140.120115 |
| CLogP | 2.7941 |
| CLogS | -2.005 |
| H Acceptors | 1 |
| TotalSurfaceArea | 130.96 |
| Relative PSA | 0.099572 |
| PolarSurfaceArea | 17.07 |
| Druglikeness | -7.4662 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.7 |
| Molecula Flexibility | 0.75202 |
| Molecular Complexity | 0.57565 |
| Fragments | 1 |
| Non HAtoms | 10 |
| NonCHAtoms | 1 |
| Electronegative Atoms | 1 |
| Rotatable Bond | 3 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| StereoCon |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |