Butoxyl
PubChem CID: 20498
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| Compound Synonyms | 3-METHOXYBUTYL ACETATE, 4435-53-4, Butoxyl, Acetic Acid 3-Methoxybutyl Ester, 1-Butanol, 3-methoxy-, acetate, 3-Methoxy-1-butyl acetate, Acetic acid, 3-methoxybutyl ester, Methyl-1,3-butylene glycol acetate, 1-Butanol, 3-methoxy-, 1-acetate, 3-methoxy-n-butyl acetate, 3-Methoxybutylester kyseliny octove, EINECS 224-644-9, 2W0NXC23XW, NSC 15638, BRN 1749312, AI3-21921, 3-Methoxybutylester kyseliny octove [Czech], NSC-15638, DTXSID2052106, EC 224-644-9, 4-02-00-00222 (Beilstein Handbook Reference), UN2708, UNII-2W0NXC23XW, 3-Methoxybutyl Ester, 3-methoxy-n-butylacetat, SCHEMBL36334, 3-Methoxy-1-butanol acetate, 3-Methoxy-1-butanol, acetate, WLN: 1VO2Y1&O1, DTXCID4030673, 3-METHOXY-1-BUTYL-ACETATE, 3-Methoxybutyl acetate, AldrichCPR, NSC15638, 1-BUTANOL, 3-METHOXYACETATE, MFCD00043928, AKOS006230595, UN 2708, Butoxyl [UN2708] [Flammable liquid], LS-13351, A0759, NS00010200, Q27255676, 224-644-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | COCCCOC=O)C)))))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxybutyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O3 |
| Inchi Key | QMYGFTJCQFEDST-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3-methoxybutyl acetate |
| Esol Class | Very soluble |
| Functional Groups | COC, COC(C)=O |
| Compound Name | Butoxyl |
| Exact Mass | 146.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 146.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H14O3/c1-6(9-3)4-5-10-7(2)8/h6H,4-5H2,1-3H3 |
| Smiles | CC(CCOC(=O)C)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190