2-Methylbutyl Acetate
PubChem CID: 12209
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| Compound Synonyms | 2-METHYLBUTYL ACETATE, 624-41-9, 2-Methyl-1-butyl acetate, 1-Butanol, 2-methyl-, acetate, Acetic acid 2-methylbutyl ester, 2-methyl-1-butanol acetate, 2-methylbutanol acetate, FEMA No. 3644, 1-Butanol, 2-methyl-, 1-acetate, 2-Methylbutyl acetate (natural), EINECS 210-843-8, Active amyl acetate, 2-Methybutyl acetate, IY8732E0YC, DTXSID2027254, CHEBI:50585, DTXCID207254, XHIUFYZDQBSEMF-UHFFFAOYSA-, 2-METHYLBUTYL ACETATE [FCC], 2-METHYLBUTYL ACETATE [FHFI], UNII-IY8732E0YC, MFCD00040494, 2Methyl1butyl acetate, starbld0000221, Aceticacidmethylbutylester, 1Butanol, 2methyl, acetate, ?-METHYLBUTYL ACETATE, 1Butanol, 2methyl, 1acetate, SCHEMBL309720, 2Methylbutyl acetate (natural), CHEMBL3188103, FEMA 3644, 2-Methylbutyl acetate, 99%, FG, Tox21_200883, AKOS015902767, (+/-)-2-METHYLBUTYL ACETATE, NCGC00248864-01, NCGC00258437-01, 2-METHYLBUTYL ACETATE, (+/-)-, CAS-624-41-9, LS-13346, 2-Methylbutyl acetate, analytical standard, 2-Methylbutyl Acetate (Active Amyl Acetate), A1076, CS-0454341, NS00019439, 2-Methylbutyl acetate, natural, >=95%, FG, F87378, 210-843-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCOC=O)C))))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Present in apple juice, flavouring ingredient. 2-Methylbutyl acetate is found in allspice, fig, and pomes. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 88.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylbutyl acetate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.1 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHIUFYZDQBSEMF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.62 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.597 |
| Synonyms | (±)-2-Methylbutyl acetate, 1-Butanol, 2-methyl-, 1-acetate, 1-Butanol, 2-methyl-, acetate, 2-Methybutyl acetate, 2-Methyl-1-butanol acetate, 2-Methyl-1-butyl acetate, 2-Methylbutanol acetate, 2-Methylbutyl acetate, Acetic acid 2-methylbutyl ester, Active amyl acetate, FEMA 3644, 2-Methyl-1-butanol acetic acid, 2-Methyl-1-butyl acetic acid, 2-Methylbutanol acetic acid, Acetate 2-methylbutyl ester, 2-Methylbutyl acetic acid, 2-methyl-butyl-acetate, 2-methylbutyl acetate, 2-methylbutyl acetate*, acetic-acid-2-methyl-butyl-ester |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 2-Methylbutyl Acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 130.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 130.18 |
| 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 | -1.7313593999999999 |
| Inchi | InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3 |
| Smiles | CCC(C)COC(=O)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Santolina (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1147 - 2. Outgoing r'ship
FOUND_INto/from Annona Atemoya (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701139 - 3. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712073 - 4. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700360 - 5. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712071 - 7. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698084 - 8. Outgoing r'ship
FOUND_INto/from Pimenta Dioica (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643741 - 10. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 11. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all