3-Octanol
PubChem CID: 11527
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| Compound Synonyms | 3-OCTANOL, Octan-3-ol, 589-98-0, 1-Ethylhexanol, Amyl ethyl carbinol, Ethylamylcarbinol, Ethyl-n-amylcarbinol, Octanol-3, Ethyl amyl carbinol, Amylethylcarbinol, D-n-Octanol, 20296-29-1, dl-3-Octanol, n-Octan-3-ol, 3-Octanol (natural), 3-Octyl Alcohol, Ethylhexyl alcohol, FEMA No. 3581, (S)-3-Octanol, (1)-Octan-3-ol, EINECS 209-667-4, EINECS 243-713-4, 1-ethyl-1-hexanol, 73DZ0U3U1E, Ethyl pentyl carbinol, (+/-)-3-OCTANOL, CHEBI:80945, AI3-37213, 3-OCTANOL [FCC], 3-OCTANOL [FHFI], OCTEN-3-OL-, DTXSID10862252, 3-OCTANOL, (+/-)-, (3S)-3-octanol, (+-)-octan-3-ol, EINECS 249-405-6, BRN 1697461, UNII-73DZ0U3U1E, MFCD00004590, octan-3(R,S)-ol, 3-Octanol, 97%, 3-Octanol, 99%, 4-01-00-01756 (Beilstein Handbook Reference), SCHEMBL112339, 3-Octanol, analytical standard, CHEMBL487998, DTXCID90811046, 3OL, LMFA05000568, 3-Octanol, >=97%, FCC, FG, AKOS009156959, HY-W099689, DA-49622, 3-Octanol, natural, >=97%, FCC, FG, CS-0152331, NS00013086, O0121, n-Amyl ethyl carbinol Ethyl n-pentyl carbinol, C17144, D78240, EN300-7230130, A814407, Q27154917, 209-667-4, 243-713-4 |
|---|---|
| Ghose Rule | False |
| 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 | CCCCCCCC))O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Description | Present in Mentha subspecies oils, sage, soybeans, porcini (Boletus edulis), wines and other foodstuffs. Flavouring agent. 3-Octanol is found in many foods, some of which are mushrooms, soy bean, rosemary, and alcoholic beverages. |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 52.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octan-3-ol |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NMRPBPVERJPACX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -1.985 |
| Rotatable Bond Count | 5.0 |
| State | liquid |
| Logd | 2.479 |
| Synonyms | FEMA 3581, Octan-3-ol, 3-Octanol, Ethyl pentyl carbinol, 1-Ethylhexanol, Amyl ethyl carbinol, Ethyl amyl carbinol, Ethylhexyl alcohol, 3- octanol, 3-octan-1-ol, 3-octane, 3-octanoi, 3-octanol, 3-octanol ., 3-octen-1-ol, 3-octenol, 3octanol, octan-3- ol, octan-3-01, octan-3-ol, octen-3-01 |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | 3-Octanol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 130.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 130.229 |
| 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 | -2.0688321999999997 |
| Inchi | InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3 |
| Smiles | CCCCCC(CC)O |
| 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 Abies Alba (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
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FOUND_INto/from Clinopodium Bolivianum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199801/02)13:1<1::aid-ffj672>3.0.co;2-4 - 29. Outgoing r'ship
FOUND_INto/from Clinopodium Brownei (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(200001/02)15:1<21::aid-ffj861>3.0.co;2-g - 30. Outgoing r'ship
FOUND_INto/from Clinopodium Gilliesii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701042 - 31. Outgoing r'ship
FOUND_INto/from Clinopodium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<60::aid-ffj785>3.0.co;2-0 - 32. Outgoing r'ship
FOUND_INto/from Clinopodium Serpyllifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697994 - 33. Outgoing r'ship
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FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 80. Outgoing r'ship
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FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<37::aid-ffj605>3.0.co;2-v - 114. Outgoing r'ship
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FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 129. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112 - 130. Outgoing r'ship
FOUND_INto/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699649 - 131. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 132. Outgoing r'ship
FOUND_INto/from Teucrium Scordium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699649 - 133. Outgoing r'ship
FOUND_INto/from Thuja Occidentalis (Plant) Rel Props:Reference:ISBN:9788172363093 - 134. Outgoing r'ship
FOUND_INto/from Thymbra Capitata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1489 - 135. Outgoing r'ship
FOUND_INto/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036 - 136. Outgoing r'ship
FOUND_INto/from Thymus Kotschyanus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.854498 - 137. Outgoing r'ship
FOUND_INto/from Thymus Linearis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935071 - 138. Outgoing r'ship
FOUND_INto/from Thymus Migricus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036 - 139. Outgoing r'ship
FOUND_INto/from Thymus Pulegioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644041 - 140. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 141. Outgoing r'ship
FOUND_INto/from Thymus Serpyllum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643419 - 142. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 143. Outgoing r'ship
FOUND_INto/from Trachyspermum Ammi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1119762 - 144. Outgoing r'ship
FOUND_INto/from Trifolium Repens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700417 - 145. Outgoing r'ship
FOUND_INto/from Verbascum Thapsus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644063 - 146. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 147. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 148. Outgoing r'ship
FOUND_INto/from Yucca Gloriosa (Plant) Rel Props:Reference:ISBN:9788185042084 - 149. Outgoing r'ship
FOUND_INto/from Zataria Multiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200011/12)15:6<373::aid-ffj923>3.0.co;2-9 - 150. Outgoing r'ship
FOUND_INto/from Ziziphora Clinopodioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697899