Record Information
Version1.0
Creation date2010-04-08 22:14:52 UTC
Update date2015-07-21 06:43:43 UTC
Primary IDFDB020213
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methylbenzyl alcohol acetate
Description4-Methylbenzyl alcohol acetate, also known as 4-methylbenzenemethanol acetate or p-tolubenzyl acetate, belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 4-Methylbenzyl alcohol acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Methylbenzyl alcohol acetate is a sweet, floral, and fruity tasting compound.
CAS Number2216-45-7
Structure
Thumb
Synonyms
SynonymSource
4-Methylbenzyl alcohol acetic acidGenerator
4-Methylbenzenemethanol acetateHMDB
4-Methylbenzyl acetateHMDB
4-Methylbenzyl ethanoateHMDB
p-Methylbenzyl acetateHMDB
p-Methylbenzyl alcohol acetateHMDB
p-Tolubenzyl acetateHMDB
(4-Methylphenyl)methyl acetic acidGenerator
4-Tolylcarbinolbiospider
Alpha-hydroxy-p-xylenebiospider
Benzenemethanol, 4-methyl-, 1-acetatebiospider
Benzenemethanol, 4-methyl-, acetatebiospider
Benzyl alcohol, p-methyl-, acetatebiospider
P-acetoxymethyltoluenebiospider
P-methylbenzyl acetatebiospider
P-methylbenzyl alcohol acetatebiospider
P-tolubenzyl acetatebiospider
P-xylene, α-acetoxybiospider
P-xylene, alpha-acetoxybiospider
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP2.71ALOGPS
logP2.16ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.07 m³·mol⁻¹ChemAxon
Polarizability18.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H12O2
IUPAC name(4-methylphenyl)methyl acetate
InChI IdentifierInChI=1S/C10H12O2/c1-8-3-5-10(6-4-8)7-12-9(2)11/h3-6H,7H2,1-2H3
InChI KeyWDCUPFMSLUIQBH-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OCC1=CC=C(C)C=C1
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
Classification
Description belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Toluene
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.15%; H 7.37%; O 19.49%DFC
Melting PointNot Available
Boiling PointBp0.5 65-67°DFC
Experimental Water SolubilityNot Available
Experimental logP2.44HANSCH,C ET AL. (1995)
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
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pi3-6900000000-569e1bb316405f2b0d4eJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pi3-6900000000-569e1bb316405f2b0d4eJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-19132e46dab6fb70be3bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066r-0900000000-a2ce3d6a89b5a5356791JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-b5f66c6ccd5026b97e45JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-7900000000-fa072151ac12cccc1ea9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3900000000-b7e2dba79b7ee09fb9efJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0btc-9600000000-e3eeab215c25a3705b5bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-73a452820d8db8a36c18JSpectraViewer
ChemSpider ID67733
ChEMBL IDNot Available
KEGG Compound IDC06757
Pubchem Compound ID75187
Pubchem Substance IDNot Available
ChEBI ID1895
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40460
CRC / DFC (Dictionary of Food Compounds) IDFCQ56-L:MMR16-V
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 IDrw1412161
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  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