NAV

Amyl acetate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Amyl acetate
DrugBank Accession Number
DB15927
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 130.187
Monoisotopic: 130.099379691
Chemical Formula
C7H14O2
Synonyms
  • Acetate d'amyle
  • Acetic acid, amyl ester
  • Acetic acid, pentyl ester
  • Amylazetat
  • Amylester kyseliny octove
  • N-Amyl acetate
  • Octan amylu
  • Pentyl acetate
External IDs
  • 211-047-3
  • NSC-7923
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
92Q24NH7AS
CAS number
628-63-7
InChI Key
PGMYKACGEOXYJE-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
IUPAC Name
pentyl acetate
SMILES
CCCCCOC(C)=O

References

General References
Not Available
Human Metabolome Database
HMDB0039095
ChemSpider
11843
RxNav
1370452
ChEBI
87362
ChEMBL
CHEMBL47769
ZINC
ZINC000001586314
Wikipedia
Amyl_acetate

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.73 mg/mLALOGPS
logP2.46ALOGPS
logP1.69Chemaxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area26.3 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity35.89 m3·mol-1Chemaxon
Polarizability15.51 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-9000000000-37cc8b309183f751d0b1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052r-9000000000-b043dfb1807db00dc787
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-7bb94ce6aa963d3d4a13
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-16136d19660877190b49
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-7d7b05898d1c6b147896
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-783407e3f6a085d89585
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-130.3000665
predicted
DarkChem Lite v0.1.0
[M-H]-130.2387665
predicted
DarkChem Lite v0.1.0
[M-H]-130.2254665
predicted
DarkChem Lite v0.1.0
[M-H]-130.2563665
predicted
DarkChem Lite v0.1.0
[M-H]-135.52937
predicted
DeepCCS 1.0 (2019)
[M+H]+130.8847665
predicted
DarkChem Lite v0.1.0
[M+H]+131.0697665
predicted
DarkChem Lite v0.1.0
[M+H]+131.0185665
predicted
DarkChem Lite v0.1.0
[M+H]+129.9135665
predicted
DarkChem Lite v0.1.0
[M+H]+137.69734
predicted
DeepCCS 1.0 (2019)
[M+Na]+130.6167665
predicted
DarkChem Lite v0.1.0
[M+Na]+130.5301665
predicted
DarkChem Lite v0.1.0
[M+Na]+130.6724665
predicted
DarkChem Lite v0.1.0
[M+Na]+130.6955665
predicted
DarkChem Lite v0.1.0
[M+Na]+146.35753
predicted
DeepCCS 1.0 (2019)

Drug created at November 24, 2020 14:32 / Updated at November 25, 2020 17:34