Record Information
Version1.0
Creation date2010-04-08 22:14:16 UTC
Update date2017-04-03 04:52:40 UTC
Primary IDFDB019298
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Hexyl-1,3-dioxolane-4-methanol
Description2-Hexyl-1,3-dioxolane-4-methanol, also known as heptanal 1,2-glyceryl acetal or fema 2542, 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. 2-Hexyl-1,3-dioxolane-4-methanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Hexyl-1,3-dioxolane-4-methanol is a sweet, earthy, and fungal tasting compound.
CAS Number56-40-6
Structure
Thumb
Synonyms
SynonymSource
FEMA 2542HMDB
Heptanal 1,2-glyceryl acetalHMDB
Heptanal glyceryl acetalHMDB
Heptanal glyceryl acetal (1,2 acetal)HMDB
Heptanal, 1,2-glyceryl acetalHMDB
Heptanal, cyclic (hydroxymethyl)ethylene acetalHMDB
1,3-Dioxolane-4-methanol, 2-hexyl-biospider
Heptanal Glyceryl Acetal (1,2 Acetal)biospider
Predicted Properties
PropertyValueSource
Water Solubility6.66 g/LALOGPS
logP1.48ALOGPS
logP2.03ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)14.6ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity50.57 m³·mol⁻¹ChemAxon
Polarizability22.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H20O3
IUPAC name(2-hexyl-1,3-dioxolan-4-yl)methanol
InChI IdentifierInChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-8-9(7-11)13-10/h9-11H,2-8H2,1H3
InChI KeyTYRXGKKCQUIWGI-UHFFFAOYSA-N
Isomeric SMILESCCCCCCC1OCC(CO)O1
Average Molecular Weight188.264
Monoisotopic Molecular Weight188.141244506
Classification
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
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.80%; H 10.71%; O 25.49%DFC
Melting PointNot Available
Boiling PointBp0.5 102-114°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-9800000000-b6837f95cdf079bb4324JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fj1-9820000000-f4877a6334fb603195e3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2900000000-86b3af97faeb6d237792JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g0-9700000000-ca7a8b135aba83d33d23JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-ba205085f8a3d2d39e0dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-ce635ad8fa72d9ea6f85JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9800000000-3e91b0694d0ee47db672JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-bb6652ba81ec00194811JSpectraViewer
ChemSpider ID14814
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID15571
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39669
CRC / DFC (Dictionary of Food Compounds) IDLWO11-I:LWO11-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1438011
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fungal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference