P-ISOPROPYLBENZYL ALCOHOL (CHEM006202)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:11:12 UTC
Update Date2016-11-09 01:09:41 UTC
Accession NumberCHEM006202
Identification
Common NameP-ISOPROPYLBENZYL ALCOHOL
ClassSmall Molecule
DescriptionA member of the class of benzyl alcohols in which the hydrogen at position 4 on the phenyl ring of benzyl alcohol has been replaced by an isopropyl group.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(4-Isopropylphenyl)methanolChEBI
(4-Propan-2-ylphenyl)methanolChEBI
4-(1-Methylethyl)benzenemethanolChEBI
Cumic alcoholChEBI
Cumin alcoholChEBI
Cuminic alcoholChEBI
CuminolChEBI
Cumyl alcoholChEBI
p-Cumic alcoholChEBI
p-Cumin-7-olChEBI
p-Cymen-7-olChEBI
p-Isopropylbenzyl alcoholChEBI
p-Mentha-1,3,5-trien-7-olChEBI
Para-cymen-7-olChEBI
4-Isopropylbenzyl alcoholKegg
4-(1-Methylethyl)-benzenemethanolHMDB
4-(1-Methylethyl)benzene methanolHMDB
4-(1-Methylethyl)benzenemethanol, 9ciHMDB
4-Isopropyl benzyl alcoholHMDB
4-ISOPROPYLBENZENEMETHANOLHMDB
Cuminol ( P-cymen-7-ol)HMDB
CuminylalcoholHMDB
FEMA 2933HMDB
P-Cymen-7-ol, 8ciHMDB
P-Cymene-7-olHMDB
P-Isopropyl benzyl alcoholHMDB
P-Isopropyl-benzyl alcoholHMDB
Cuminyl alcoholChEBI
Chemical FormulaC10H14O
Average Molecular Mass150.221 g/mol
Monoisotopic Mass150.104 g/mol
CAS Registry Number536-60-7
IUPAC Name[4-(propan-2-yl)phenyl]methanol
Traditional Namecuminol
SMILESCC(C)C1=CC=C(CO)C=C1
InChI IdentifierInChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3
InChI KeyOIGWAXDAPKFNCQ-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
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • P-cymene
  • Phenylpropane
  • Cumene
  • Benzyl alcohol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.65 g/LALOGPS
logP2.63ALOGPS
logP2.45ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)15.05ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.06 m³·mol⁻¹ChemAxon
Polarizability17.98 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pvr-3900000000-c32a1e404d8621266f63Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0kbr-6900000000-b8aff71f0bcacbaf724dSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-001i-2900000000-6f5a43e9b74338868204Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pvr-3900000000-c32a1e404d8621266f63Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0kbr-6900000000-b8aff71f0bcacbaf724dSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-001i-2900000000-6f5a43e9b74338868204Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ap0-2900000000-9ad147d8683aed279c39Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0ab9-9640000000-185db6c067a7714570b7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - NA , positivesplash10-001i-0900000000-965c655548a8c5943e62Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-001i-0900000000-d470f06f07de65e5fce2Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-001i-0900000000-51c04eee2d1ab848b219Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-001i-0900000000-66853009b21b51fb3918Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-053r-0900000000-c7fb4e6f07ac2569c2f7Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-053r-0900000000-1e3d9dd752086e6d38dcSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-0a59-1900000000-13c15749c4bc029cd711Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-0a4i-1900000000-4c8786e398c1c4e67a0fSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0a4i-2900000000-3b399b4f5dec9e21d1bcSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-066u-4900000000-84309740d600e582f78fSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 8V, positivesplash10-014l-5900000000-1958c690160b7b74935aSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 10V, positivesplash10-014l-8900000000-b1d89479c198cc9b0ca6Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 12V, positivesplash10-014l-9500000000-db7f4bb92ad19f1a9c58Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 10V, positivesplash10-0a4i-1900000000-2d288b863a32ab45d687Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 10V, positivesplash10-004i-9000000000-0ae8d2338f48c17984cdSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-0a4i-1900000000-be041ab7f72bfcfcad35Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-0a6r-4900000000-24a5e7ac32f1e350402eSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0a6r-7900000000-92fad9231825a0574657Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-056r-9600000000-82ac2a7ea87a2815ed6bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0900000000-36f30ea1b9be9f546dd1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1900000000-7222268cccd775494a3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lr-3900000000-58cdb5f06cfb7f743bffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-e8e0e1000bf092241a57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0900000000-59bdaabd30beafe9a597Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2900000000-d489f29c4bfd8ceb31c4Spectrum
MSMass Spectrum (Electron Ionization)splash10-0550-5900000000-13fde8b7ff0067424578Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031817
FooDB IDFDB008492
Phenol Explorer IDNot Available
KNApSAcK IDC00032864
BiGG IDNot Available
BioCyc IDCPD-1002
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21105932
ChEBI ID27628
PubChem Compound ID325
Kegg Compound IDC06576
YMDB IDNot Available
ECMDB IDM2MDB005946
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11341314
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19480554
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=19655769
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=20628994
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=21035544
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=21126829
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=21337949
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=21942283
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=22033086
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=23025190
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=23157017
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=23507295
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=25204729
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=25261521
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=27530691
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=27865956
17.
18. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
19. 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.
20. 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.
21. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
22. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
23. The lipid handbook with CD-ROM