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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:17 UTC
Update Date2019-07-23 06:10:28 UTC
HMDB IDHMDB0032174
Secondary Accession Numbers
  • HMDB32174
Metabolite Identification
Common NameBenzaldehyde glyceryl acetal
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*, comprising this compound and/or 2-Phenyl-1,3-dioxolane-4-methanol CVG62-I, is used as a food flavouring agent (*FEMA 2129*). Benzaldehyde glyceryl acetal is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862228
Synonyms
ValueSource
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
Chemical FormulaC10H12O3
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
IUPAC Name2-phenyl-1,3-dioxan-5-ol
Traditional Name2-phenyl-1,3-dioxan-5-ol
CAS Registry Number1319-88-6
SMILES
OC1COC(OC1)C1=CC=CC=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9800000000-88502053a8d783fc0a7aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05g3-9610000000-4ff99a8e0e7a1101349aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-2900000000-d9157eb249998b0482e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-8900000000-609b583d7d4bb6728dd4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-639105a090903fd7dd5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-b2a7dacb3460ff8e79f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05i0-9800000000-3c238e31179340256aa5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-ae52acafd2e45707f177Spectrum
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 IDFDB021440
KNApSAcK IDNot Available
Chemspider ID66957
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74362
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.