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Terpinyl acetate

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

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Identification

Generic Name
Terpinyl acetate
DrugBank Accession Number
DB15957
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 196.29
Monoisotopic: 196.146329884
Chemical Formula
C12H20O2
Synonyms
  • Terpineol acetate
External IDs
  • 232-357-5
  • FEMA NO. 3047
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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
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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
9RXE0I9F2J
CAS number
8007-35-0
InChI Key
IGODOXYLBBXFDW-UHFFFAOYSA-N
InChI
InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3
IUPAC Name
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate
SMILES
CC(=O)OC(C)(C)C1CCC(C)=CC1

References

General References
Not Available
Human Metabolome Database
HMDB0032051
KEGG Compound
C12300
ChemSpider
99681
RxNav
1312739
ChEBI
32320
ChEMBL
CHEMBL3183581

Clinical Trials

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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 Solubility0.142 mg/mLALOGPS
logP4.32ALOGPS
logP2.62Chemaxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area26.3 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity57.61 m3·mol-1Chemaxon
Polarizability23.06 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-001c-9500000000-68e486923600c4efdf88
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-9600000000-cb862d5ab9af45d15be6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-9200000000-85b21092e2b024621e4f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9500000000-c49f979f0f813a51ef70
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052u-9200000000-9f4fad0e1b35d57f769c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-e164254fa682bd458d91
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]-150.9003215
predicted
DarkChem Lite v0.1.0
[M-H]-143.05415
predicted
DeepCCS 1.0 (2019)
[M+H]+152.3645215
predicted
DarkChem Lite v0.1.0
[M+H]+145.41214
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.3851215
predicted
DarkChem Lite v0.1.0
[M+Na]+152.49261
predicted
DeepCCS 1.0 (2019)

Drug created at November 26, 2020 21:36 / Updated at November 27, 2020 19:17