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Record Information
Version2.0
Created at2024-09-11 14:33:42 UTC
Updated at2024-09-11 14:33:42 UTC
NP-MRD IDNP0338243
Secondary Accession NumbersNone
Natural Product Identification
Common 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. Outside of the human body,. 4-Methylbenzyl alcohol acetate is a component of FEMA 2684.
Structure
Thumb
Synonyms
ValueSource
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
Chemical FormulaC10H12O2
Average Mass164.2011 Da
Monoisotopic Mass164.08373 Da
IUPAC Name(4-methylphenyl)methyl acetate
Traditional NameP-methylbenzyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OCC1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C10H12O2/c1-8-3-5-10(6-4-8)7-12-9(2)11/h3-6H,7H2,1-2H3
InChI KeyWDCUPFMSLUIQBH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
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
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
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 RuleNoChemAxon
HMDB IDHMDB0040460
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020213
KNApSAcK IDNot Available
Chemspider ID67733
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75187
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available