Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:11:42 UTC
Update Date2022-03-07 02:57:02 UTC
HMDB IDHMDB0041506
Secondary Accession Numbers
  • HMDB41506
Metabolite Identification
Common 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. Based on a literature review a small amount of articles have been published on 2-Benzyl-5-hydroxymethyl-1,3-dioxolane.
Structure
Data?1563863671
Synonyms
ValueSource
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
Chemical FormulaC11H14O3
Average Molecular Weight194.2271
Monoisotopic Molecular Weight194.094294314
IUPAC Name(2-benzyl-1,3-dioxolan-4-yl)methanol
Traditional Name(2-benzyl-1,3-dioxolan-4-yl)methanol
CAS Registry Number5694-72-4
SMILES
OCC1COC(CC2=CC=CC=C2)O1
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point302.00 to 304.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility6253 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.165 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.48931661259
DarkChem[M-H]-142.99331661259
DeepCCS[M+H]+146.8430932474
DeepCCS[M-H]-144.26130932474
DeepCCS[M-2H]-180.48230932474
DeepCCS[M+Na]+155.77230932474
AllCCS[M+H]+144.532859911
AllCCS[M+H-H2O]+140.232859911
AllCCS[M+NH4]+148.532859911
AllCCS[M+Na]+149.632859911
AllCCS[M-H]-146.232859911
AllCCS[M+Na-2H]-146.632859911
AllCCS[M+HCOO]-147.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Benzyl-5-hydroxymethyl-1,3-dioxolaneOCC1COC(CC2=CC=CC=C2)O12771.3Standard polar33892256
2-Benzyl-5-hydroxymethyl-1,3-dioxolaneOCC1COC(CC2=CC=CC=C2)O11572.5Standard non polar33892256
2-Benzyl-5-hydroxymethyl-1,3-dioxolaneOCC1COC(CC2=CC=CC=C2)O11607.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Benzyl-5-hydroxymethyl-1,3-dioxolane,1TMS,isomer #1C[Si](C)(C)OCC1COC(CC2=CC=CC=C2)O11680.8Semi standard non polar33892256
2-Benzyl-5-hydroxymethyl-1,3-dioxolane,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1COC(CC2=CC=CC=C2)O11912.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-c737020c0e0a0a71683f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane GC-MS (1 TMS) - 70eV, Positivesplash10-01ox-9700000000-c001697d097525cd14562017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Benzyl-5-hydroxymethyl-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 - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 10V, Positive-QTOFsplash10-0002-2900000000-8f4da6d04b380a0411b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 20V, Positive-QTOFsplash10-056v-9600000000-0286a6a5525c5a64a5332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 40V, Positive-QTOFsplash10-0006-9200000000-e1b46464d412f882e7d62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 10V, Negative-QTOFsplash10-0006-1900000000-9e89bee3131d8871f9cd2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 20V, Negative-QTOFsplash10-0006-9800000000-0145cd8b40c30a9588ed2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 40V, Negative-QTOFsplash10-0006-9400000000-a7a2e68fc999977973da2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 10V, Positive-QTOFsplash10-0002-2900000000-745fe157f5cf412423872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 20V, Positive-QTOFsplash10-0006-9200000000-f7a55d012b97a8164b4b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 40V, Positive-QTOFsplash10-002f-9300000000-0a9330fc52f7b96acb272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 10V, Negative-QTOFsplash10-0006-4900000000-cf0c46308e127da70fbe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 20V, Negative-QTOFsplash10-0006-9100000000-9c15df5a3b9848ff8b762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 40V, Negative-QTOFsplash10-0006-9000000000-3d0b933719a02dcc715e2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB021478
KNApSAcK IDNot Available
Chemspider ID20580
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21895
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1523031
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  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.