6-Methyl-2-heptyl acetate
PubChem CID: 50006
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| Compound Synonyms | 1,5-Dimethylhexyl acetate, 67952-57-2, 6-methylheptan-2-yl acetate, 2-Heptanol, 6-methyl-, acetate, 6-Methyl-2-heptyl acetate, 2-Heptanol, 6-methyl-, 2-acetate, 6-methyl-2-heptanyl acetate, L99R8F7K2A, EINECS 267-911-5, DTXSID00867413, 6-Methyl-2-heptanol, acetate, Fructurol, 1,5-dimethyl hexyl acetate, UNII-L99R8F7K2A, SCHEMBL996778, CHEBI:87332, DTXCID50815601, acetic acid 1,5-dimethyl-hexyl ester, NS00012306, Q27159534 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | JNRDWRMJYGDQQE-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 12.0 |
| Compound Name | 6-Methyl-2-heptyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 130.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methylheptan-2-yl acetate |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.4902616 |
| Inchi | InChI=1S/C10H20O2/c1-8(2)6-5-7-9(3)12-10(4)11/h8-9H,5-7H2,1-4H3 |
| Smiles | CC(C)CCCC(C)OC(=O)C |
| Xlogp | 3.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C10H20O2 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients