2-Methyl-3-phenylpropionaldehyde
PubChem CID: 95593
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| Compound Synonyms | 2-Methyl-3-phenylpropanal, 5445-77-2, 2-Methyl-3-phenylpropionaldehyde, Benzenepropanal, .alpha.-methyl-, EINECS 226-654-9, TA7UWG59F9, Benzenepropanal, alpha-methyl-, DTXSID301020884, NSC 22266, NSC-22266, NSC22266, MFCD00072223, alpha-Methylbenzenepropanal, UNII-TA7UWG59F9, 2-Methyl-3-phenyl-propanal, SCHEMBL97559, 2-Methyl-3-phenylpropanal #, Propanal, 2-methyl-3-phenyl-, 3-phenyl-2-methylpropionaldehyde, 2-methyl-3-phenyl-propionaldehyde, DTXCID501505921, FAA44577, AKOS006275153, AS-47777, DB-011067, NS00044372, EN300-132030, F16111, Z1198150055, 226-654-9 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 114.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-3-phenylpropanal |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C10H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEPHYCJJLAUKSB-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.196 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.889 |
| Compound Name | 2-Methyl-3-phenylpropionaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 148.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3442073636363636 |
| Inchi | InChI=1S/C10H12O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3 |
| Smiles | CC(CC1=CC=CC=C1)C=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients