Package name: Propyl acetate

Package ID: 648
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:29
Modified at 2016-09-03 23:05:29

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:05:29 | Modified at 2016-09-03 23:05:29 | [download zip]
Type Description Hash (SHA1)
Topology 4PA.itp 7e43fc077793b8e7e8ed955e4956f3666c9d37f3
Structure 4PA.pdb da073c5336b52a08a1369d4fd706ab07649a016f

Compound details
Ligand code 4PA
Molecule identifier 3A14FDD9A48CB959
Displayed name Propyl acetate
Canonical IUPAC name propyl ethanoate
Formula C5H10O2
Molecular weight 102.13
Charge 0
Number of atoms 17
SMILES C(OC(=O)C)CC
PubChem CID 7997
CAS RN 109-60-4
Other names Propyl acetate • acetic acid propyl ester • Propyl ethanoate • 109-60-4 • 40858_FLUKA • W292516_ALDRICH • ZINC01697403 • 1-Acetoxypropane • 1-Propyl acetate • Acetate de propyle normal • Acetic acid, n-propyl ester • Acetic acid, propyl ester • NSC72025 • Octan propylu • WLN: 3OV1 • n-Propyl acetate • n-Propyl ethanoate • ACETIC ACID,PROPYL ESTER • InChI=1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H • 4-02-00-00138 (Beilstein Handbook Reference) • AI3-24156 • Acetate de propyle normal [French] • Acetic acid n-propyl ester • BRN 1740764 • EINECS 203-686-1 • FEMA No. 2925 • HSDB 161 • NSC 72025 • Octan propylu [Polish] • Propylester kyseliny octove [Czech] • UN1276 • n-Propyl acetate (natural) • n-Propyl acetate [UN1276] [Flammable liquid] • 537438_SIAL • 4PA • W292508_ALDRICH

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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