Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:26:06 UTC
Update Date2023-02-21 17:24:49 UTC
HMDB IDHMDB0035447
Secondary Accession Numbers
  • HMDB35447
Metabolite Identification
Common Name5-Isopropyl-2-methylphenol acetate
Description5-Isopropyl-2-methylphenol acetate, also known as carvacryl acetate, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on 5-Isopropyl-2-methylphenol acetate.
Structure
Data?1677000289
Synonyms
ValueSource
5-Isopropyl-2-methylphenol acetic acidGenerator
2-Methyl-5-(propan-2-yl)phenyl acetic acidHMDB
Carvacryl acetateHMDB
Chemical FormulaC12H16O2
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
IUPAC Name2-methyl-5-(propan-2-yl)phenyl acetate
Traditional Name5-isopropyl-2-methylphenyl acetate
CAS Registry Number6380-28-5
SMILES
CC(C)C1=CC(OC(C)=O)=C(C)C=C1
InChI Identifier
InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-8H,1-4H3
InChI KeyOXZSUQJHKQOGOK-UHFFFAOYSA-N
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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point29.00 to 30.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point246.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility40.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.469 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.029 g/LALOGPS
logP3.63ALOGPS
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
Polarizability21.82 ųChemAxon
Number of Rings1ChemAxon
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]+147.231661259
DarkChem[M-H]-144.34131661259
DeepCCS[M+H]+149.72830932474
DeepCCS[M-H]-147.3730932474
DeepCCS[M-2H]-181.16430932474
DeepCCS[M+Na]+155.91730932474
AllCCS[M+H]+140.932859911
AllCCS[M+H-H2O]+136.732859911
AllCCS[M+NH4]+144.732859911
AllCCS[M+Na]+145.932859911
AllCCS[M-H]-145.732859911
AllCCS[M+Na-2H]-146.432859911
AllCCS[M+HCOO]-147.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Isopropyl-2-methylphenol acetateCC(C)C1=CC(OC(C)=O)=C(C)C=C11855.5Standard polar33892256
5-Isopropyl-2-methylphenol acetateCC(C)C1=CC(OC(C)=O)=C(C)C=C11381.0Standard non polar33892256
5-Isopropyl-2-methylphenol acetateCC(C)C1=CC(OC(C)=O)=C(C)C=C11383.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Isopropyl-2-methylphenol acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f76-3900000000-e5ceb89f8589de4e01022017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Isopropyl-2-methylphenol acetate 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 - 5-Isopropyl-2-methylphenol acetate 10V, Positive-QTOFsplash10-0006-0900000000-c9ecc0ac409494c257ac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 20V, Positive-QTOFsplash10-0f89-1900000000-177d972dd8255501e9952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 40V, Positive-QTOFsplash10-001i-4900000000-bdbaca653018846245372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 10V, Negative-QTOFsplash10-0007-0900000000-1f91c198965efa0752bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 20V, Negative-QTOFsplash10-0005-2900000000-7a9d7f71baac8dba227c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 40V, Negative-QTOFsplash10-053v-3900000000-d56210d6fcebfd7d18cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 10V, Positive-QTOFsplash10-0006-1900000000-97416ecf97cf32375c0b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 20V, Positive-QTOFsplash10-0a4i-0900000000-8aa7b12716d5cee6fb362021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 40V, Positive-QTOFsplash10-05ox-6900000000-f2fe51778a147e71c0262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 10V, Negative-QTOFsplash10-0006-0900000000-613fccfce80b4aab13732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 20V, Negative-QTOFsplash10-052b-3900000000-693eb97782b5ec4f3ba62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 40V, Negative-QTOFsplash10-0536-9400000000-5900912f20c8caadc7142021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB014131
KNApSAcK IDC00053118
Chemspider ID72946
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound80792
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1416531
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.