Record Information
Version1.0
Creation date2010-04-08 22:15:43 UTC
Update date2018-05-29 01:51:28 UTC
Primary IDFDB021478
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Benzyl-5-hydroxymethyl-1,3-dioxolane
Description2-Benzyl-5-hydroxymethyl-1,3-dioxolane belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Benzyl-5-hydroxymethyl-1,3-dioxolane is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number5694-72-4
Structure
Thumb
Synonyms
SynonymSource
2-(Phenylmethyl)-1,3-dioxolane-4-methanolHMDB
2-Benzyl-1,3-dioxolan-4-ylmethanolHMDB
2-Benzyl-1,3-dioxolane-4-methanolHMDB
2-Benzyl-4-hydroxymethyl-1,3-dioxaneHMDB
2-Benzyl-4-hydroxymethyl-1,3-dioxolaneHMDB
2-Benzyl-4-methanol-1,3-dioxaneHMDB
4-(Hydroxymethyl)-2-benzyl-1,3-dioxolaneHMDB
FEMA 2877HMDB
1,3-Dioxolane-4-methanol, 2-(phenylmethyl)-biospider
1,3-Dioxolane-4-methanol, 2-benzyl-biospider
1,3-Dioxolane, 2-benzyl-4-hydroxymethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility9.07 g/LALOGPS
logP0.87ALOGPS
logP1.39ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)14.6ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.27 m³·mol⁻¹ChemAxon
Polarizability20.72 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H14O3
IUPAC name(2-benzyl-1,3-dioxolan-4-yl)methanol
InChI IdentifierInChI=1S/C11H14O3/c12-7-10-8-13-11(14-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
InChI KeyZPENOSKWEKGDCX-UHFFFAOYSA-N
Isomeric SMILESOCC1COC(CC2=CC=CC=C2)O1
Average Molecular Weight194.2271
Monoisotopic Molecular Weight194.094294314
Classification
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Meta-dioxolane
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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 68.02%; H 7.26%; O 24.71%DFC
Melting PointNot Available
Boiling PointNot Available
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, Positivesplash10-0006-9400000000-c737020c0e0a0a71683fJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-01ox-9700000000-c001697d097525cd1456JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2900000000-8f4da6d04b380a0411b8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056v-9600000000-0286a6a5525c5a64a533JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-e1b46464d412f882e7d6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-9e89bee3131d8871f9cdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9800000000-0145cd8b40c30a9588edJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-a7a2e68fc999977973daJSpectraViewer
ChemSpider ID20580
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID21895
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41506
CRC / DFC (Dictionary of Food Compounds) IDNZC06-T:NZC06-T
EAFUS ID2990
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference