4-Methyl-2-pentyl acetate
PubChem CID: 7959
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| Compound Synonyms | 1,3-Dimethylbutyl acetate, 108-84-9, 4-METHYL-2-PENTYL ACETATE, Methylamyl acetate, Methylisoamyl acetate, 4-Methyl-2-amyl acetate, sec-Hexyl acetate, 1,3-Dimethylbutyl ethanoate, Methyl amyl acetate, Methylisobutylcarbinol acetate, Methylisobutylcarbinyl acetate, 2-Pentanol, 4-methyl-, acetate, 4-methylpentan-2-yl acetate, 4-Methyl-2-pentanol, acetate, MAAc, NSC 567, 4-Methyl-2-pentanol acetate, Acetic acid, 1,3-dimethylbutyl ester, HSDB 1155, IP9ZB28RWN, 2-Pentanol, 4-methyl-, 2-acetate, EINECS 203-621-7, UN1233, 1,3-Dimethylbutylester kyseliny octove, BRN 1749848, sek.Isohexylester kyseliny octove [Czech], sek.Isohexylester kyseliny octove, AI3-11271, NSC-567, 1,3-Dimethylbutylester kyseliny octove [Czech], Acetic Acid 1,3-Dimethylbutyl Ester, Acetic Acid 4-Methyl-2-pentyl Ester, DTXSID6051562, METHYL AMYL ACETATE [HSDB], 4-02-00-00161 (Beilstein Handbook Reference), 4-METHYLPENT-2-YL ETHANOATE, sek.Isohexylester kyseliny octove (Czech), 1,3-Dimethylbutylester kyseliny octove (Czech), UNII-IP9ZB28RWN, MFCD00053723, 4Methyl2amyl acetate, 4Methyl2pentyl acetate, 1,3Dimethylbutyl acetate, 2-Methyl-4-pentylacetat, 4Methyl2pentanol, acetate, 1,3Dimethylbutyl ethanoate, 4-Methylpent-2-yl acetate, 2-methyl-4-pentanol acetate, 2Pentanol, 4methyl, acetate, SCHEMBL766233, NSC567, DTXCID0030114, CPIVYSAVIPTCCX-UHFFFAOYSA-, Acetic acid,3-dimethylbutyl ester, sec-Hexyl acetate (ACGIH:OSHA), Acetic acid, 1,3dimethylbutyl ester, 1,3Dimethylbutylester kyseliny octove, AKOS015903892, METHYL ISOBUTYL CARBINYL ACETATE, UN 1233, 2-PENTANOL, 4-METHYL, ACETATE, WLN: 1Y1 & 1Y1 & OV1, A1347, NS00012273, D88423, Methylamyl acetate [UN1233] [Flammable liquid], Q20966927, InChI=1/C8H16O2/c1-6(2)5-7(3)10-8(4)9/h6-7H,5H2,1-4H3, 203-621-7 |
|---|---|
| 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)))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 108.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylpentan-2-yl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2 |
| Inchi Key | CPIVYSAVIPTCCX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-methylpent-2-yl-acetate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 4-Methyl-2-pentyl acetate |
| Exact Mass | 144.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 144.21 |
| 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/C8H16O2/c1-6(2)5-7(3)10-8(4)9/h6-7H,5H2,1-4H3 |
| Smiles | CC(C)CC(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 Eucalyptus Globulus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700266