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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:26 UTC
Update Date2021-10-13 06:17:08 UTC
HMDB IDHMDB0031624
Secondary Accession Numbers
  • HMDB31624
Metabolite Identification
Common Name5-Phenyl-1-pentanol
Description5-Phenyl-1-pentanol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on 5-Phenyl-1-pentanol.
Structure
Data?1563862149
Synonyms
ValueSource
1-Pentanol, 5-phenyl- (8ci)HMDB
5-Phenyl-pentanolHMDB
5-Phenylpentan-1-olHMDB
5-PhenylpentanolHMDB
BenzenepentanolHMDB
Benzenepentanol, 9ciHMDB
FEMA 3618HMDB
Phenylamyl alcoholHMDB
PhenylpentanolHMDB
Chemical FormulaC11H16O
Average Molecular Weight164.2441
Monoisotopic Molecular Weight164.120115134
IUPAC Name5-phenylpentan-1-ol
Traditional Namephenylpentanol
CAS Registry Number10521-91-2
SMILES
OCCCCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H16O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2
InChI KeyDPZMVZIQRMVBBW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point155.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility536.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.851 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP10(3.01) g/LALOGPS
logP10(2.83) g/LChemAxon
logS10(-3.1) g/LALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.43 m³·mol⁻¹ChemAxon
Polarizability20.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.14131661259
DarkChem[M-H]-134.02131661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Phenyl-1-pentanol,1TMS,#1C[Si](C)(C)OCCCCCC1=CC=CC=C11548.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
5-Phenyl-1-pentanol,1TBDMS,#1CC(C)(C)[Si](C)(C)OCCCCCC1=CC=CC=C11781.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Phenyl-1-pentanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-842073c9e085a8d4ab4a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Phenyl-1-pentanol GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-9600000000-3c91d115d04ffde29b542017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Phenyl-1-pentanol 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-Phenyl-1-pentanol 10V, Positive-QTOFsplash10-00kb-1900000000-6e40a7dfa74b35a568d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Phenyl-1-pentanol 20V, Positive-QTOFsplash10-00kb-7900000000-b0025749e6a4fb2d0bb42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Phenyl-1-pentanol 40V, Positive-QTOFsplash10-052f-9200000000-9d093b24ab5591302f922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Phenyl-1-pentanol 10V, Negative-QTOFsplash10-03di-0900000000-513cc5800e17e1cae0572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Phenyl-1-pentanol 20V, Negative-QTOFsplash10-03di-0900000000-535e76c630dd39316e9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Phenyl-1-pentanol 40V, Negative-QTOFsplash10-002g-9600000000-c8c22f4a0eff25746ec42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Phenyl-1-pentanol 10V, Negative-QTOFsplash10-03di-0900000000-defd12a7f890bc9459182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Phenyl-1-pentanol 20V, Negative-QTOFsplash10-03di-0900000000-26a3f0cd7d1caaa40cf92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Phenyl-1-pentanol 40V, Negative-QTOFsplash10-002f-9000000000-60d3ec2e4fa3a2d1304d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Phenyl-1-pentanol 10V, Positive-QTOFsplash10-0006-9400000000-bb76d8b2a2cf3bd5f6ac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Phenyl-1-pentanol 20V, Positive-QTOFsplash10-0006-9200000000-2a9c9feeae79f5b73e6a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Phenyl-1-pentanol 40V, Positive-QTOFsplash10-0006-9200000000-edc60e77deb2e2e038c82021-09-22Wishart 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 IDFDB008262
KNApSAcK IDNot Available
Chemspider ID55443
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61523
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037121
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.