4-Methylcyclohexanone
PubChem CID: 11525
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-METHYLCYCLOHEXANONE, 589-92-4, 4-methylcyclohexan-1-one, Cyclohexanone, 4-methyl-, 4-Methyl-1-cyclohexanone, Tetrahydro-p-cresol, Methyl-4 cyclohexanone-1, Metylocykloheksanon, p-Methyl cyclohexanone, Cyclohexanone, methyl-, methycyclohexanone, Methyl-4 cyclohexanone-1 [French], NSC 3816, EINECS 209-665-3, Metylocykloheksanon [Polish], CYCLOHEXANONE,4-METHYL, BRN 0506746, AI3-15916, 0L1R78K79S, NSC-3816, EINECS 215-556-1, 4-methylcyclohexane-1-one, 4-methyl-cyclohexan-1-one, 4-METHYL-CYCLOHEXANONE, DTXSID5060435, FEMA NO. 3948, FEMA 3948, 4-07-00-00044 (Beilstein Handbook Reference), 4-METHYLCYCLOHEXANONE [FHFI], 4-methyl cyclohexanone, 4-Methyl-1-oxocyclohexane, 4-Methylcyclohexanone, 4-Methyl-1-cyclohexanone, NSC 3816, UNII-0L1R78K79S, Tetrahydropcresol, 4methylcyclohexanone, methyl-cyclohexanone, p-methylcyclohexanone, MFCD00001643, 4Methyl1cyclohexanone, Cyclohexanone, 4methyl, Methyl4 cyclohexanone1, para-methylcyclohexanone, Methylcyclohexanone [UN2297] [Flammable liquid], 4-Methylcyclohexanone, 99%, SCHEMBL104009, 4-Methylcyclohexanone, >=99%, DTXCID1042499, NSC3816, CHEBI:195392, BCP26110, STL163959, AKOS000118729, FM37699, PS-5543, M0199, NS00022440, EN300-17913, P20542, A832099, Methylcyclohexanone [UN2297] [Flammable liquid], Cyclohexanone, 4-methyl-, 4-Methyl-1-cyclohexanone, Q22138343, F0001-1540, 209-665-3 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Description | Flavouring for baked goods and candies |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylcyclohexan-1-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Xlogp | 1.4 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Molecular Formula | C7H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGVHNLRUAMRIEW-UHFFFAOYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -0.969 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | 1.23 |
| Synonyms | 4-Methyl-1-cyclohexanone, 4-Methyl-cyclohexanone, Cyclohexanone, 4-methyl-, Cyclohexanone, methyl-, CYCLOHEXANONE,4-METHYL, FEMA 3948, Methycyclohexanone, Methyl-4 cyclohexanone-1, Methyl-cyclohexanone, Methylcyclohexanone, Methylcyclohexanone [UN2297] [Flammable liquid], Metylocykloheksanon, P-methyl cyclohexanone, Tetrahydro-p-cresol, CYCLOHEXANONE,4-methyl, P-Methyl cyclohexanone, tetrahydro-P-Cresol |
| Compound Name | 4-Methylcyclohexanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 112.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 112.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Esol | -1.4048664 |
| Inchi | InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3 |
| Smiles | CC1CCC(=O)CC1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cyclic ketones |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all