1-Methylhexyl acetate
PubChem CID: 80018
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| Compound Synonyms | 1-Methylhexyl acetate, 2-Heptyl acetate, heptan-2-yl acetate, 5921-82-4, 2-Heptanol, acetate, 2XQ2C7T25A, Hept-2-yl ethanoate, EINECS 227-647-3, AI3-33695, DTXSID60863653, 2-Acetate 2-Heptanol, sec-heptyl acetate, 2-Heptyl acetic acid, UNII-2XQ2C7T25A, (A+-)-2-Heptanol acetate, (+/-)-2-Heptanol acetate, SCHEMBL1301645, DTXCID60812242, DB-363705, A8470, NS00047310 |
|---|---|
| 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 | CCCCCCOC=O)C)))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | 2-heptyl acetate is a member of the class of compounds known as carboxylic acid esters. Carboxylic acid esters are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 2-heptyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-heptyl acetate can be found in cloves, which makes 2-heptyl acetate a potential biomarker for the consumption of this food product. Heptyl acetate is used as a fruit essence flavoring in foods and as a scent in perfumes. It has a woody, fruity, rumlike odor and a spicy, floral taste with a soapy, fatty texture . |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 110.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptan-2-yl acetate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.9 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O2 |
| Inchi Key | VJYWBLDDQZIGJI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 1-Methylhexyl acetate, 2-Heptanol, acetate, 2-heptyl acetate, 1-Methylhexyl acetic acid, 2-Heptyl acetic acid, 1-methylhexyl acetate, 2-heptanol acetate, 2-heptyl acetate, 2-heptyl-acetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 1-Methylhexyl acetate |
| Kingdom | Organic compounds |
| Exact Mass | 158.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 158.24 |
| 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 |
| Inchi | InChI=1S/C9H18O2/c1-4-5-6-7-8(2)11-9(3)10/h8H,4-7H2,1-3H3 |
| Smiles | CCCCCC(C)OC(=O)C |
| 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 Aframomum Melegueta (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1554 - 2. Outgoing r'ship
FOUND_INto/from Cupressus Lusitanica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1686 - 3. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701031 - 4. Outgoing r'ship
FOUND_INto/from Erigeron Bonariensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1434092 - 5. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712071 - 6. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699135 - 7. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1119065 - 8. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700019 - 9. Outgoing r'ship
FOUND_INto/from Skimmia Laureola (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886964 - 10. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Tetradium Glabrifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.894893 - 12. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700276