2-Propylphenol
PubChem CID: 12570
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| Compound Synonyms | 2-PROPYLPHENOL, 2-n-Propylphenol, 644-35-9, o-Propylphenol, Phenol, 2-propyl-, Phenol, o-propyl-, 1-Hydroxy-2-n-propylbenzene, 1-(2-Hydroxyphenyl)propane, o-n-Propylphenol, FEMA No. 3522, 1-Hydroxy-2-propylbenzene, propylphenol, 2-propyl-phenol, EINECS 211-415-3, NSC 65646, UNII-333R6F6T3N, BRN 1363932, DTXSID9047702, 333R6F6T3N, MFCD00002251, NSC-65646, O-PROPYLPHENOL [FHFI], DTXCID7027700, CHEBI:147331, 4-06-00-03176 (Beilstein Handbook Reference), 2-propyl phenol, n-propylphenol, o-propyl-phenol, 4i7m, 2-Propylphenol, 98%, NCIOpen2_000115, SCHEMBL51747, 2-PP, CHEMBL225569, SCHEMBL3040615, SGCUT00119, FEMA 3522, 2-Propylphenol, >=97%, FG, GLXC-26030, AAA64435, NSC65646, to_000076, Tox21_302552, AKOS009158523, NCGC00256723-01, CAS-644-35-9, TS-01757, CS-0236906, NS00022618, P0530, D86075, EN300-175001, Q27256223, 211-415-3, JZ4 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Description | Flavouring ingredient |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 90.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-propylphenol |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Xlogp | 2.9 |
| Superclass | Benzenoids |
| Subclass | Phenylpropanes |
| Molecular Formula | C9H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCHYEKKJCUJAKN-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.998 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Logd | 2.984 |
| Synonyms | 1-(2-Hydroxyphenyl)propane, 1-Hydroxy-2-n-propylbenzene, 1-Hydroxy-2-propylbenzene, 2-n-Propylphenol, 2-Propyl-phenol, FEMA 3522, O-n-propylphenol, O-Propyl-phenol, O-propylphenol, Phenol, 2-propyl-, Phenol, o-propyl-, 1-Hydroxy-2-N-propylbenzene, 2-N-Propylphenol, O-N-Propylphenol, O-Propylphenol, 8,9-dihydro-6,10,11,13-Tetrahydroxy-3,3-dimethyl-9-(1-methylethenyl)-3H,7H-benzo[c]pyrano[3,2-H]xanthen-7-one, 9ci, KB 1, Artobiloxanthone |
| Compound Name | 2-Propylphenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 136.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -2.8423027999999997 |
| Inchi | InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3 |
| Smiles | CCCC1=CC=CC=C1O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Phenylpropanes |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all