2-Octanol
PubChem CID: 20083
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| Compound Synonyms | 2-OCTANOL, Octan-2-ol, 123-96-6, 4128-31-8, 2-Octyl alcohol, Hexylmethylcarbinol, 2-Hydroxyoctane, 1-Methylheptanol, sec-Caprylic alcohol, Methylhexylcarbinol, 1-Methylheptyl alcohol, DL-2-Octanol, n-Octan-2-ol, s-Octyl alcohol, 1-Methyl-1-heptanol, sec-Octanol, Hexyl methyl carbinol, (+/-)-2-Octanol, 2-Hydroxy-n-octane, sec-OCTYL ALCOHOL, beta-Octyl alcohol, secondary Caprylic alcohol, Methyl hexyl carbinol, .beta.-Octyl alcohol, FEMA No. 2801, OCTANOL-2, MFCD00004591, NSC 14759, (rs)-2-octanol, L(-)-2-Octanol, 2-Octanol, (2R)-, D(+)-2-Octanol, DTXSID0027014, 2-Octanol, (.+/-.)-, CHEBI:37869, 66B0DD5E40, NSC-14759, Heptanol, methyl-, 25339-16-6, DTXCID607014, 2-Octanol (natural), Secondary octyl alcohol, FEMA Number 2801, Caprylic alcohol, secondary, r-(-)-2-octanol, CAS-123-96-6, HSDB 5601, (1)-Octan-2-ol, 2-Octanol (+-), 4128-32-9, EINECS 204-667-0, EINECS 223-938-4, UNII-66B0DD5E40, AI3-05598, Ethylpentylcarbinol, (racemic)-2-octanol, (+)-2 octanol, 2-Octanol, 97%, 2-OCTANOL [FHFI], 2-OCTANOL [HSDB], 2-OCTANOL [MI], 2-Octanol, >=97%, EC 204-667-0, DL-METHYLHEXYLCARBINOL, SCHEMBL23502, 2-Octanol, (+/-)-, 2-Octanol, (A+/-)-, CHEMBL510068, 2-Octanol, for synthesis, 99%, L-Octan-2-ol, (R)-2-Octanol, NSC14759, Tox21_201625, Tox21_303347, 2-Octanol, natural, >=97%, FG, BBL100094, LMFA05000620, STL280339, AKOS009031442, CS-W011107, SB44843, (+/-)-2-Octanol, analytical standard, NCGC00249087-01, NCGC00257394-01, NCGC00259174-01, (S)-2-Octanol, ?(S)-(+)-2-Octanol, BS-14738, SY038272, 2-Octanol, Vetec(TM) reagent grade, 97%, DB-053462, DB-053968, NS00004326, O0037, EN300-19344, (+/-)-2-Octanol, >=96.0% (GC), D71187, Q10844270, (+/-)-2-Octanol, ReagentPlus(R), >=99.5% (GC) |
|---|---|
| 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 | CCCCCCCO)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Description | 2-octanol, also known as 2-octanol, (S)-isomer or 1-methyl-1-heptanol, 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, 2-octanol is considered to be a fatty alcohol lipid molecule. 2-octanol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 2-octanol is an earthy, fat, and fresh tasting compound found in common buckwheat, corn, and ginger, which makes 2-octanol a potential biomarker for the consumption of these food products. 2-octanol is used such as or as a raw material in various applications: flavors and fragrances, paints and coatings, inks, adhesives, home care, lubricants and fuels. 2-Octanol can be a biobased alternative of 2-ethylhexanol and its derivates in numerous applications . |
| 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-2-ol |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJWFXCIHNDVPSH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -1.891 |
| Rotatable Bond Count | 5.0 |
| State | liquid |
| Logd | 2.429 |
| Synonyms | 1-Methyl-1-heptanol, 1-Methylheptyl alcohol, 2-Capryl alcohol, 2-Hydroxyoctane, beta-Octyl alcohol, FEMA 2801, Hexylmethylcarbinol, Methylheptanol, Methylhexylcarbinol, n-Octan-2-ol, Octan-2-ol, sec-Caprylic alcohol, 2-Octanol, 2-Octyl alcohol, Hexyl methyl carbinol, Methyl hexyl carbinol, N-Octan-2-ol, S-Octyl alcohol, Sec-caprylic alcohol, Sec-octyl alcohol, Secondary caprylic alcohol, b-Octyl alcohol, Β-octyl alcohol, (+/-)-2-octanol, (RS)-2-Octanol, DL-2-Octanol, 2-Octanol, (R)-isomer, 2-Octanol, (S)-isomer, 2-octanol, octan-2-ol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | 2-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 | -2.1444322 |
| Inchi | InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3 |
| Smiles | CCCCCCC(C)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 |
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FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643979 - 4. Outgoing r'ship
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FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701031 - 8. Outgoing r'ship
FOUND_INto/from Curcuma Caesia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Curcuma Domestica (Plant) Rel Props:Reference: - 10. Outgoing r'ship
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