2-Butyl-1-octanol
PubChem CID: 19800
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| Compound Synonyms | 2-BUTYL-1-OCTANOL, 2-Butyloctan-1-ol, 3913-02-8, 2-Butyloctanol, Butyloctanol, 1-Octanol, 2-butyl-, 2-Butyloctyl alcohol, 2-Butyl-1-n-octanol, 5-(Hydroxymethyl)undecane, Michel XO-150-12, DTXSID0044818, Jarcol I-12, CHEBI:84235, 5-Hydroxymethylundecane, GUERBET DODECANOL, N442D9VO79, NSC 2414, NSC-2414, EINECS 223-470-0, MFCD00053508, ISOFOL 12 ALCOHOL, BRN 1738522, UNII-N442D9VO79, AI3-19958, DTXCID8024818, (+/-)-2-BUTYLOCTANOL, 2-BUTYLOCTANOL, (+/-)-, MICHEL XO-150-12 ISO-LAURYL ALCOHOL, EC 223-470-0, 4-01-00-01855 (Beilstein Handbook Reference), 6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazole, dl-2,3,5,6-tetrahydro-6-phenylimidazo(2,1-b)thiazole, 2,3,5,6-Tetrahydro-6-phenyl-(S)-Imidazo[2,1-b]thiazole, 2,3,5,6-Tetrahydro-6-phenyl-(+-)-Imidazo(2,1-b)thiazole, 6-Phenyl-2,3,5,6-tetrahydro-imidazo(2,1-b)thiazole, 2,3,5,6-Tetrahydro-6-phenyl-(S)-imidazo(2,1-b)thiazole, 2butyloctanol, 2Butyl1octanol, 2Butyloctan1ol, 2-butyl octanol, Isolauryl aclohohol, 1Octanol, 2butyl, 2Butyloctyl alcohol, 2-butyl-octan-1-ol, (.+-.)-Tetramisole, 5(Hydroxymethyl)undecane, 2-Butyl-n-octyl Alcohol, BUTYLOCTANOL [INCI], SCHEMBL15370, 2-Butyl-1-octanol, 95%, CHEMBL3183262, WLN: Q1Y6&4, NSC2414, Tox21_301274, LMFA05000612, AKOS015912690, NCGC00256026-01, AS-81317, BP-31207, SY052296, CAS-3913-02-8, DB-121797, B3457, CS-0152304, NS00002827, C22404, D97420, Q27157606 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCCCCCCCCC))))CO |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of Humulus lupulus (hops) and Portulaca oleracea (purslane). 2-Butyl-1-octanol is found in alcoholic beverages and green vegetables. |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 91.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05412 |
| Iupac Name | 2-butyloctan-1-ol |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMVBHZBLHNOQON-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.382 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.045 |
| Synonyms | (-)-tetramisole hydrochloride, (.+-.)-tetramisole, (+-)-2,3,5,6-Tetrahydro-6-phenylimidazo(2,1-b)thiazole, (+-)-tetramisole, 2-Butyloctanol, 2-Butyloctyl alcohol, 2,3,5,6-Tetrahydro-6-phenyl-(+-)-imidazo(2,1-b)thiazole, 2,3,5,6-Tetrahydro-6-phenyl-(S)-imidazo[2,1-b]thiazole, 2,3,5,6-Tetrahydro-6-phenyl-imidazo(2,1-b)thiazole, 2,3,5,6-Tetrahydro-6-phenyl-imidazo[2,1-b]thiazole, 5-(Hydroxymethyl)undecane, 5-Hydroxymethylundecane, 6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazole, 6-Phenyl-2,3,5,6-tetrahydroimidazo(2,1-b)thiazole, Dexamisole, dl-2,3,5,6-tetrahydro-6-phenylimidazo(2,1-b)thiazole, DL-tetramisol, DL-tetramisole, Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-, Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-, (+-)-, Imidazo[2,1-b]thiazole, 2,3,5,6-tetrahydro-6-phenyl-, Imidazo[2,1-b]thiazole, 2,3,5,6-tetrahydro-6-phenyl-, (S)-, Isododecyl alcohol, Ketrax, Michel XO-150-12, Nilverm base, Phenyl imidothiazole, Tetramisol, Tetramisole, Tetramisole hydrochloride, Tetramisolo, Tetramisolo [dcit], Tetramisolum, 2-Butyloctan-1-ol, Butyloctanol, (+-)-2,3,5,6-tetrahydro-6-phenylimidazo(2,1-b)Thiazole, (+-)-Tetramisole, (-)-Tetramisole hydrochloride, 2,3,5,6-tetrahydro-6-Phenyl-(+-)-imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-Phenyl-(S)-imidazo[2,1-b]thiazole, 2,3,5,6-tetrahydro-6-Phenyl-imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-Phenyl-imidazo[2,1-b]thiazole, DL-2,3,5,6-tetrahydro-6-phenylimidazo(2,1-b)Thiazole, DL-Tetramisol, DL-Tetramisole, Michel xo-150-12, 1-octanol, 2-butyl-, 2-butyl-1-octanol, 2-butyl-octanol |
| Substituent Name | Fatty alcohol, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | 2-Butyl-1-octanol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 186.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 186.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.4505017999999987 |
| Inchi | InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3 |
| Smiles | CCCCCCC(CCCC)CO |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Cocos Nucifera (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Hibiscus Micranthus (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 4. Outgoing r'ship
FOUND_INto/from Nelumbo Lutea (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Nerium Antidysentericum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Nerium Coronarium (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Nerium Indicum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Nerium Odoratum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Nerium Odorum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Nerium Tomentosum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1720 - 14. Outgoing r'ship
FOUND_INto/from Torreya Nucifera (Plant) Rel Props:Reference: