Record Information
Version1.0
Creation date2010-04-08 22:15:42 UTC
Update date2018-05-29 01:51:17 UTC
Primary IDFDB021440
Secondary Accession Numbers
  • FDB009014
Chemical Information
FooDB Name5-Hydroxy-2-phenyl-1,3-dioxane
DescriptionBenzaldehyde glyceryl acetal, also known as benzalglycerin or benzylideneglycerol, belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. Benzaldehyde glyceryl acetal is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number1319-88-6
Structure
Thumb
Synonyms
SynonymSource
Benzal glyceral acetalHMDB
Benzaldehyde 1,2,3-propanetriol cyclic acetalHMDB
Benzaldehyde glycerol cyclic acetalHMDB
Benzaldehyde, cyclic acetal with 1,2,3-propanetriolHMDB
Benzaldehyde, cyclic acetal with glycerolHMDB
BenzalglycerinHMDB
BenzylideneglycerolHMDB
1,3-Dioxan-5-ol, 2-phenyl-biospider
1,3-O-Benzylideneglyceroldb_source
2-Phenyl-1,3-dioxan-5-olbiospider
2-Phenyl-1,3-dioxan-5-ol, 9CIdb_source
cis-1,3-O-Benzylideneglycerolbiospider
cis-2-Phenyl-1,3-dioxan-5-olbiospider
Predicted Properties
PropertyValueSource
Water Solubility25.3 g/LALOGPS
logP0.8ALOGPS
logP1.33ChemAxon
logS-0.85ALOGPS
pKa (Strongest Acidic)13.67ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.4 m³·mol⁻¹ChemAxon
Polarizability18.82 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H12O3
IUPAC name2-phenyl-1,3-dioxan-5-ol
InChI IdentifierInChI=1S/C10H12O3/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
InChI KeyBWKDAAFSXYPQOS-UHFFFAOYSA-N
Isomeric SMILESOC1COC(OC1)C1=CC=CC=C1
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
Classification
Description belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxanes
Sub Class1,3-dioxanes
Direct Parent1,3-dioxanes
Alternative Parents
Substituents
  • Benzenoid
  • Monocyclic benzene moiety
  • Meta-dioxane
  • Secondary alcohol
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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 66.65%; H 6.71%; O 26.64%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, Positivesplash10-052f-9800000000-88502053a8d783fc0a7aJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05g3-9610000000-4ff99a8e0e7a1101349aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-2900000000-d9157eb249998b0482e9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-8900000000-609b583d7d4bb6728dd4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-639105a090903fd7dd5cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-b2a7dacb3460ff8e79f2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05i0-9800000000-3c238e31179340256aa5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-ae52acafd2e45707f177JSpectraViewer
ChemSpider ID66957
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID74362
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32174
CRC / DFC (Dictionary of Food Compounds) IDNTR22-C:NTR22-C
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 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