Package name: Hexyl acetate

Package ID: 2704
Force-field: CHARMM/CGENFF | Code: Gromacs
Created by Developer (jdomanski)
Created at 2016-09-03 23:10:19
Modified at 2016-09-03 23:10:19

Abstract

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 N/A

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:19 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_030_1.itp e8afc0052f0f216f035dba7dc7404beea06dda74
Topology SAMPL4_030_1.prm 0d3a1128ef831f3107c4bdd6a4677e36a87934ff
Structure SAMPL4_030_1.pdb 05ad606106350f15c9ad4e5c04f606e6dc6f446e

Compound details
Ligand code UNL
Molecule identifier BDA39E7BFE140E01
Displayed name Hexyl acetate
Canonical IUPAC name hexyl ethanoate
Formula C8H16O2
Molecular weight 144.21
Charge 0
Number of atoms 26
SMILES C(OC(=O)C)CCCCC
PubChem CID 8908
CAS RN 142-92-7
Other names Hexyl acetate • acetic acid hexyl ester • Hexyl ethanoate • 88230-35-7 • 142-92-7 • Hexanol, acetate, branched and linear • ZINC01683479 • C8634_SIGMA • 25539_FLUKA • l-Hexyl acetate • 45900_FLUKA • W256528_ALDRICH • W256501_ALDRICH • 4-02-00-00159 (Beilstein Handbook Reference) • AI3-28569 • BRN 1747138 • EINECS 205-572-7 • FEMA No. 2565 • HSDB 5641 • Hexyl acetate (natural) • Hexylester kyseliny octove [Czech] • NSC 7323 • 108154_ALDRICH • 461245_ALDRICH • Acetic acid, hexyl esters mixture • Capryl acetate • 1-Hexyl acetate • Acetic acid, hexyl ester • Hexyl alcohol, acetate • NSC7323 • WLN: 6OV1 • n-Hexyl acetate • n-Hexyl ethanoate

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Jan Domanski
Email (hidden)
Source CGENFF Paramchem.org (https://cgenff.paramchem.org/)

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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