Showing entry for Test3

Identification

PhytoHub ID
PHUB002108
Name
Test3
Systematic Name
test_system
Synonyms
  • test3
CAS Number
Not Available
Average Mass
58.124
Monoisotopic Mass
58.078250322
Chemical Formula
C4H10
IUPAC Name
2-methylpropane
InChI Key
NNPPMTNAJDCUHE-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
SMILES
CC(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.05e+00 g/l
LogS (ALOGPS)
-1.74
LogP (ALOGPS)
2.16
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
0.0
Refractivity
20.1538
Polarizability
8.184882226986755
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Saturated hydrocarbons
Super-class
Hydrocarbons
Sub-class
Alkanes
Direct Parent Name
Branched alkanes
Alternative Parent Names
Not Available
External Descriptor Annotations
["alkane"]
Substituent Names
["Aliphatic acyclic compound", "Branched alkane"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-17d6216bbb70ae5eb57d2017-09-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9000000000-d99bc40cc494986579fc2021-09-24View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-6e1768199b3d6e9b72ac2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-ef71f0c8aa6b20fab7602016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-597dbd5fde81ed2bec9c2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-8b7b8c58531bd94e09a82016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-8b7b8c58531bd94e09a82016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-59b73545acb6e9ca78ce2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-97b9908eb91207de7a012021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-dc4c479d0ba8c3daff8b2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-15ac2874de3530326e982021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-6b7c8802c673025d2f272021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-6b7c8802c673025d2f272021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-6b7c8802c673025d2f272021-10-12View Spectrum

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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