Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:19 UTC
Update Date2023-02-21 17:21:57 UTC
HMDB IDHMDB0032350
Secondary Accession Numbers
  • HMDB32350
Metabolite Identification
Common NameIsopentylideneisopentylamine
DescriptionIsopentylideneisopentylamine belongs to the class of organic compounds known as shiff bases. These are aldimines where the nitrogen atom of the aldimine group is linked to an alkyl or aryl group. Based on a literature review very few articles have been published on Isopentylideneisopentylamine.
Structure
Data?1677000117
Synonyms
ValueSource
3-Methyl-N-(3'-methylbutylidene)butanamineHMDB
3-Methyl-N-(3-methylbutylidene)-1-butanamineHMDB
3-Methyl-N-(3-methylbutylidene)-butanamineHMDB
3-Methyl-N-[(e)-3-methylbutylidene]-1-butanamineHMDB
Butanamine, 3-methyl-N-(3-methylbutylidene)HMDB
N-(3-Methylbutylidene)-3-methyl-1-butylamineHMDB
Chemical FormulaC10H21N
Average Molecular Weight155.2804
Monoisotopic Molecular Weight155.167399677
IUPAC Name(E)-(3-methylbutyl)(3-methylbutylidene)amine
Traditional Name(E)-(3-methylbutyl)(3-methylbutylidene)amine
CAS Registry Number35448-31-8
SMILES
CC(C)CC\N=C\CC(C)C
InChI Identifier
InChI=1S/C10H21N/c1-9(2)5-7-11-8-6-10(3)4/h7,9-10H,5-6,8H2,1-4H3/b11-7+
InChI KeyWYNULUURQZBBSK-YRNVUSSQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as shiff bases. These are aldimines where the nitrogen atom of the aldimine group is linked to an alkyl or aryl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassImines
Direct ParentShiff bases
Alternative Parents
Substituents
  • Shiff base
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point145.00 to 148.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility42.96 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.662 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.007 g/LALOGPS
logP4.48ALOGPS
logP2.9ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)8.95ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.87 m³·mol⁻¹ChemAxon
Polarizability20.84 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+145.17830932474
DeepCCS[M-H]-142.58730932474
DeepCCS[M-2H]-178.60630932474
DeepCCS[M+Na]+153.9230932474
AllCCS[M+H]+140.032859911
AllCCS[M+H-H2O]+136.232859911
AllCCS[M+NH4]+143.532859911
AllCCS[M+Na]+144.532859911
AllCCS[M-H]-141.932859911
AllCCS[M+Na-2H]-144.232859911
AllCCS[M+HCOO]-146.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsopentylideneisopentylamineCC(C)CC\N=C\CC(C)C1121.9Standard polar33892256
IsopentylideneisopentylamineCC(C)CC\N=C\CC(C)C1024.3Standard non polar33892256
IsopentylideneisopentylamineCC(C)CC\N=C\CC(C)C1050.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isopentylideneisopentylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9200000000-2aab7ec9756d71b26a262017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopentylideneisopentylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentylideneisopentylamine 10V, Positive-QTOFsplash10-0a4i-2900000000-7fbba7441e0d706c03762017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentylideneisopentylamine 20V, Positive-QTOFsplash10-05fr-9300000000-cd05ae512c9fb30352f32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentylideneisopentylamine 40V, Positive-QTOFsplash10-0a4i-9000000000-57d3497e52550cacf0ea2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentylideneisopentylamine 10V, Negative-QTOFsplash10-0udi-1900000000-81059532b0955fa009c82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentylideneisopentylamine 20V, Negative-QTOFsplash10-0ue9-9800000000-f0bb72757d2e8ad0568e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentylideneisopentylamine 40V, Negative-QTOFsplash10-05o0-9000000000-710684f47eba9852e5292017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentylideneisopentylamine 10V, Negative-QTOFsplash10-0udi-0900000000-bc6ee028bd49253fe3322021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentylideneisopentylamine 20V, Negative-QTOFsplash10-0udi-0900000000-80aa3024271248613b452021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentylideneisopentylamine 40V, Negative-QTOFsplash10-00lu-9000000000-6076af36daf9879961e52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentylideneisopentylamine 10V, Positive-QTOFsplash10-000j-9200000000-60e1e2f15b15aff999f72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentylideneisopentylamine 20V, Positive-QTOFsplash10-014j-9000000000-d24e8e8fc05a69d964fc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentylideneisopentylamine 40V, Positive-QTOFsplash10-052f-9000000000-1b0a4b55246ce8dd58d12021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009647
KNApSAcK IDNot Available
Chemspider ID106177
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1546661
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .