2-Pentyl acetate
PubChem CID: 12278
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| Compound Synonyms | 1-Methylbutyl acetate, pentan-2-yl acetate, 2-PENTYL ACETATE, 626-38-0, sec-Amyl acetate, 2-Pentanol, acetate, 2-Acetoxypentane, 53496-15-4, 2-Pentanol, 2-acetate, 2-pentanol acetate, Acetic acid, 2-pentyl ester, sec-Pentyl acetate, Acetic acid-2-pentyl ester, Pentyl acetate, all isomers, Acetic acid, sec-pentyl ester, HSDB 6291, 2-Amylester kyseliny octove, EINECS 210-946-8, sek.Amylester kyseliny octove, sek.Amylester kyseliny octove [Czech], BRN 1721249, SEC-AMYL ETHANOATE, B570113U4Q, PENT-2-YL ETHANOATE, FEMA NO. 4012, 2-PENTYL ACETATE [FHFI], 2-PENTYL ACETATE [HSDB], 2-Pentyl Acetate (>90% purity), 4-02-00-00155 (Beilstein Handbook Reference), sek.Amylester kyseliny octove (Czech), 2-Amylester kyseliny octove [Czech], 2Acetoxypentane, secAmyl acetate, 2-Pentyl ester of acetic acid, 2Pentyl acetate, UNII-B570113U4Q, (+/-)-2-PENTYL ACETATE, 2-Pentanyl acetate, 2Pentanol, acetate, 1Methylbutyl acetate, 2-PENTYLACETATE, 2Amylester kyseliny octove, 2-Pentyl acetate, 99%, SCHEMBL97889, (+/-)-2-Pentanol acetate, DTXSID8052306, GQKZRWSUJHVIPE-UHFFFAOYSA-, sec-Amyl acetate (ACGIH:OSHA), CHEBI:179996, DTXSID601015175, 2-Pentanol, acetate (8CI,9CI), MFCD00027906, AKOS037643905, UN 1104, AS-40089, DB-054229, DB-314247, NS00019913, Q2180922, InChI=1/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3, 210-946-8, 633-402-5 |
|---|---|
| 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 |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 88.9 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentan-2-yl acetate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.8 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O2 |
| Inchi Key | GQKZRWSUJHVIPE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Synonyms | (±)-2-pentanol acetic acid, 2-Acetoxypentane, 2-Pentanol, 2-acetate, 2-Pentanol, acetate, 2-Pentyl acetate, Acetic acid, 2-pentyl ester, Pentan-2-yl acetic acid, 2-pentyl acetate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 2-Pentyl acetate |
| Kingdom | Organic compounds |
| 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 |
| Inchi | InChI=1S/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3 |
| Smiles | CCCC(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 Theobroma Cacao (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700276