2-Ethylhexanol
PubChem CID: 7720
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| Compound Synonyms | 2-Ethylhexan-1-ol, 2-Ethylhexanol, 2-ETHYL-1-HEXANOL, 104-76-7, 2-Ethylhexyl alcohol, 1-Hexanol, 2-ethyl-, Ethylhexanol, 2-ETHYL HEXANOL, Alcohol, 2-ethylhexyl, 2-Aethylhexanol, FEMA No. 3151, 2-Aethylhexanol [German], CCRIS 2292, xi-2-Ethyl-1-hexanol, HSDB 1118, XZV7TAA77P, NSC 9300, EINECS 203-234-3, 2-ethyl1-hexanol, BRN 1719280, DTXSID5020605, CHEBI:16011, AI3-00940, NSC-9300, (+/-)-2-ethylhexanol, DTXCID10605, 2-ETHYL HEXANOL [FCC], EC 203-234-3, 2-ETHYL-1-HEXANOL [MI], 2-ETHYL-1-HEXANOL [FHFI], 2-ETHYL-1-HEXANOL [HSDB], 4-01-00-01783 (Beilstein Handbook Reference), 2-ETHYLHEXAN-1-OL [USP-RS], (+/-)-2-ETHYL-1-HEXANOL-, (r)-2-ethylhexanol, 2-ETHYLHEXAN-1-OL (USP-RS), 2-Ethyl-hexan-1-ol, Ethylhexanol, 2-, CAS-104-76-7, UNII-XZV7TAA77P, MFCD00004746, (+-)-2-Ethyl-1-hexanol, 2Aethylhexanol, 2-ethyhexanol, 2Ethyl1hexanol, 2-ethyl-hexanol, 1Hexanol, 2ethyl, 2-ethylhexylalcohol, 2ethylhexyl alcohol, 2-ethyl 1-hexanol, Alcohol, 2ethylhexyl, 2-ethyl hexyl alcohol, SCHEMBL16324, MLS002415694, CHEMBL31637, 2-ETHYLHEXANOL [INCI], Alcohols,c7-9-iso-,c8-rich, 2-Ethyl-1-hexanol, >=99%, FEMA 3151, NSC9300, HMS2268N10, WLN: Q1Y4 & 2, 2-Ethyl-1-hexanol, >=99.6%, Tox21_202071, Tox21_300019, LMFA05000703, MSK001028, STL453673, 2-Ethyl-1-hexanol, >=99%, FG, AKOS000120105, AKOS016843836, (.+-.)-2-ETHYL-1-HEXANOL, 2-Ethyl-1-hexanol, analytical standard, USEPA/OPP Pesticide Code: 079098, NCGC00091294-01, NCGC00091294-02, NCGC00091294-03, NCGC00254215-01, NCGC00259620-01, FE177893, LS-13540, SMR000112222, SY355604, 1ST001028, MSK001028-1000, CS-0016002, E0122, NS00001645, EN300-19353, C02498, D72516, 2-Ethyl-1-hexanol, puriss., >=99.0% (GC), 1ST001028-1000, 2-Ethyl-1-hexanol, SAJ first grade, >=99.0%, 2-Ethylhexanol Solution in Methanol, 1000?g/mL, 2-Ethylhexanol Solution in Methanol, 1000mug/mL, Q209388, 2-Ethylhexan-1-ol, United States Pharmacopeia (USP) Reference Standard, 203-234-3 |
|---|---|
| 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 | CCCCCCO))CC |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Description | Xi-2-ethyl-1-hexanol, also known as 2-ethylhexyl alcohol or octyl alcohol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, xi-2-ethyl-1-hexanol is considered to be a fatty alcohol lipid molecule. Xi-2-ethyl-1-hexanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Xi-2-ethyl-1-hexanol can be found in a number of food items such as tea, cereals and cereal products, fats and oils, and alcoholic beverages, which makes xi-2-ethyl-1-hexanol a potential biomarker for the consumption of these food products. Xi-2-ethyl-1-hexanol can be found primarily in feces and saliva. Xi-2-ethyl-1-hexanol exists in all eukaryotes, ranging from yeast to humans. |
| 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 |
| Uniprot Id | P00352, Q9UNA4, P37231, Q9Y4X1, O75496, Q9NUW8, O75762 |
| Iupac Name | 2-ethylhexan-1-ol |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT94 |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIWUKEYIRIRTPP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -1.954 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.687 |
| Synonyms | 2-Ethyl-1-hexanol, FEMA 3151, 2-Ethylhexanol, 2-Ethylhexanol, titanium (4+) salt, 2 ethyl-1-hexanol,, 2-ethyl hexanol, 2-ethyl-1-hexanol, 2-ethylhexan-1 -ol, 2-ethylhexan-1-ol, 2-ethylhexanol, ethyl-2-hexanol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | 2-Ethylhexanol |
| 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 | -2.2578322 |
| Inchi | InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3 |
| Smiles | CCCCC(CC)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 |
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