1-Methylheptyl acetate
PubChem CID: 97987
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| Compound Synonyms | 1-Methylheptyl acetate, 2-Octanol, 2-acetate, 2051-50-5, 2-Octyl acetate, octan-2-yl acetate, 2-Acetoxyoctane, 2-Octanol, acetate, sec-Octyl acetate, Acetic acid, sec-octyl ester, 5ZRY6M2NLV, 54515-77-4, NSC 65620, NSC-65620, DTXSID10862818, (+/-)-2-ACETOXYOCTANE, EINECS 218-123-5, EINECS 259-195-8, AI3-01981, UNII-5ZRY6M2NLV, UNII-7WE7PHE2FP, 7WE7PHE2FP, SCHEMBL30342, DTXCID40811536, NSC65620, AS-78237, NS00046502, D92937 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCCCOC=O)C)))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Flavouring compound [Flavornet] |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octan-2-yl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Inchi Key | SJFUDWKNZGXSLV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 2-octyl acetate, sec-octyl acetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 1-Methylheptyl acetate |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| 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/C10H20O2/c1-4-5-6-7-8-9(2)12-10(3)11/h9H,4-8H2,1-3H3 |
| Smiles | CCCCCCC(C)OC(=O)C |
| 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 Musa Paradisiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712071 - 2. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895207 - 3. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697787 - 4. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700276