Np mrd loader

Record Information
Version2.0
Created at2022-03-17 20:55:54 UTC
Updated at2022-03-17 20:55:54 UTC
NP-MRD IDNP0048401
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Isopropyl-5-methylphenol acetate
Description2-Isopropyl-5-methylphenol acetate belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. 2-Isopropyl-5-methylphenol acetate is found in Laggera decurrens, Lippia multiflora , Mosla cavaleriei, Mosla chinensis, Origanum acutidens, Origanum vulgare, Thymus longicaulis, Urolepis hecatantha and Zataria multiflora. 2-Isopropyl-5-methylphenol acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
2-Isopropyl-5-methylphenol acetic acidGenerator
Chemical FormulaC12H16O2
Average Mass192.2542 Da
Monoisotopic Mass192.11503 Da
IUPAC Name5-methyl-2-(propan-2-yl)phenyl acetate
Traditional Namethymyl acetate
CAS Registry Number528-79-0
SMILES
CC(C)C1=CC=C(C)C=C1OC(C)=O
InChI Identifier
InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3
InChI KeyWFMIUXMJJBBOGJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Laggera decurrensLOTUS Database
Lippia multifloraPlant
Mosla cavalerieiLOTUS Database
Mosla chinensisLOTUS Database
Origanum acutidensLOTUS Database
Origanum onitesFooDB
Origanum vulgareLOTUS Database
Thymus longicaulisLOTUS Database
Thymus vulgarisFooDB
Urolepis hecatanthaLOTUS Database
Zataria multifloraLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • P-cymene
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • Phenol ester
  • Cumene
  • Phenylpropane
  • Phenoxy compound
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP3.57ALOGPS
logP3.34ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.42 m³·mol⁻¹ChemAxon
Polarizability21.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014796
KNApSAcK IDC00003065
Chemspider IDNot Available
KEGG Compound IDC09909
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68252
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available