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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:31:45 UTC
Update Date2021-10-13 07:03:38 UTC
HMDB IDHMDB0037288
Secondary Accession Numbers
  • HMDB37288
Metabolite Identification
Common Name4-Methyl-2-pentyl-1,3-dioxolane
Description4-Methyl-2-pentyl-1,3-dioxolane belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. 4-Methyl-2-pentyl-1,3-dioxolane is a clean, fresh, and green tasting compound. Based on a literature review a significant number of articles have been published on 4-Methyl-2-pentyl-1,3-dioxolane.
Structure
Data?1563863005
Synonyms
ValueSource
2-Amyl-4-methyl-1,3-dioxolaneHMDB
2-Pentyl-4-methyl-1,3-dioxolaneHMDB
FEMA 3630HMDB
Hexaldehyde propylene glycol acetalHMDB
Hexanal propylene glycol acetalHMDB
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Name4-methyl-2-pentyl-1,3-dioxolane
Traditional Name4-methyl-2-pentyl-1,3-dioxolane
CAS Registry Number1599-49-1
SMILES
CCCCCC1OCC(C)O1
InChI Identifier
InChI=1S/C9H18O2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3
InChI KeyGWMSIWCZZKMUQM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxolanes
Sub Class1,3-dioxolanes
Direct Parent1,3-dioxolanes
Alternative Parents
Substituents
  • Meta-dioxolane
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point82.00 °C. @ 18.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.656 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.22 g/LALOGPS
logP10(2.35) g/LALOGPS
logP10(2.63) g/LChemAxon
logS10(-2.1) g/LALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.43 m³·mol⁻¹ChemAxon
Polarizability19.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.88231661259
DarkChem[M-H]-133.59231661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-9100000000-cadcc1f708efac0acc342017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 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 - 4-Methyl-2-pentyl-1,3-dioxolane 10V, Positive-QTOFsplash10-0a4i-2900000000-cf9d2f567ee7f8dcf0512016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 20V, Positive-QTOFsplash10-0a4i-9800000000-1f1b5e64b75f646412252016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 40V, Positive-QTOFsplash10-0596-9000000000-90e6d59dcc4c40db17fb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 10V, Negative-QTOFsplash10-0a4i-0900000000-ee8ec82d8e74c8f362ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 20V, Negative-QTOFsplash10-0a4i-9800000000-f09b065dddf56a5eaec12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 40V, Negative-QTOFsplash10-00o1-9100000000-02cc4f23e1978076762a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 10V, Positive-QTOFsplash10-0abc-9300000000-0776cbdbc041379495f02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 20V, Positive-QTOFsplash10-052f-9000000000-e882f7c23955354753f22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 40V, Positive-QTOFsplash10-0006-9000000000-5527863f7263644358ac2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 10V, Negative-QTOFsplash10-0a4i-2900000000-99bd30d90223c89d4fe42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 20V, Negative-QTOFsplash10-0a4i-5900000000-60a3b8ad36dd5eb65fc62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 40V, Negative-QTOFsplash10-052g-9000000000-b3b14448293b75bdc5972021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB016307
KNApSAcK IDNot Available
Chemspider ID14598
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15336
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037171
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .