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1-Pentanol (FDB008230)

Record Information
Version1.0
Creation date2010-04-08 22:07:59 UTC
Update date2019-11-26 03:02:18 UTC
Primary IDFDB008230
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Pentanol
DescriptionWidely distributed in plant sources, e.g. peppermint oil, tomatoes, tea, potatoes. Flavouring ingredient 1-Pentanol, (or n-pentanol, pentan-1-ol), is an alcohol with five carbon atoms and the molecular formula C5H12O. 1-Pentanol is a colorless liquid with an unpleasant aroma. There are 7 other structural isomers of pentanol (see amyl alcohol). The ester formed from butanoic acid and 1-pentanol, pentyl butyrate, smells like apricot. The ester formed from acetic acid and 1-pentanol, amyl acetate (pentyl acetate), smells like banana. 1-Pentanol is found in many foods, some of which are potato, pineapple, rosemary, and blackcurrant.
CAS Number71-41-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility37.2 g/LALOGPS
logP1.47ALOGPS
logP1.25ChemAxon
logS-0.37ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.74 m³·mol⁻¹ChemAxon
Polarizability11.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H12O
IUPAC namepentan-1-ol
InChI IdentifierInChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
InChI KeyAMQJEAYHLZJPGS-UHFFFAOYSA-N
Isomeric SMILESCCCCCO
Average Molecular Weight88.1482
Monoisotopic Molecular Weight88.088815006
Classification
Description Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 68.13%; H 13.72%; O 18.15%DFC
Melting PointMp -79°DFC
Boiling PointBp13 49-50°DFC
Experimental Water Solubility22 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP1.51SANGSTER (1994)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.82DFC
Refractive Indexn20D 1.4103DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-c25069a0af8dacf4d39d2015-03-01View Spectrum
GC-MS1-Pentanol, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-5244661275aa6b95b9a0Spectrum
GC-MS1-Pentanol, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-a8f61d2d09e6d85a0da6Spectrum
GC-MS1-Pentanol, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-26fa66c5f2883093c25eSpectrum
GC-MS1-Pentanol, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-86ba80dfb4a247abdeadSpectrum
GC-MS1-Pentanol, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-5244661275aa6b95b9a0Spectrum
GC-MS1-Pentanol, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-a8f61d2d09e6d85a0da6Spectrum
GC-MS1-Pentanol, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-26fa66c5f2883093c25eSpectrum
GC-MS1-Pentanol, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-86ba80dfb4a247abdeadSpectrum
Predicted GC-MS1-Pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6u-9000000000-e8d9380a14b5b0b3b4a9Spectrum
Predicted GC-MS1-Pentanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9200000000-4c1b7248f90571b974e4Spectrum
Predicted GC-MS1-Pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-9000000000-d22868bc6f5389bbac242016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-89f22f7ad4cabb8583c72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-9e10eda056754554eb682016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-8843f2a5c4b4e08e336b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-96da06aaf672d71e1afa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-9000000000-cd983bb43429b412ca512016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-9000000000-d8f4a9d417c875b7804b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-c082770349cef99b1c3a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-41140faafe096971edc42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-dd8f1f11d4928285c04e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-67b78684fcf018bcef702021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-239572d6401270d7a1342021-09-23View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
ChemSpider ID6040
ChEMBL IDCHEMBL14568
KEGG Compound IDC16834
Pubchem Compound ID6276
Pubchem Substance IDNot Available
ChEBI ID44884
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB13036
CRC / DFC (Dictionary of Food Compounds) IDDDT84-S:DDT84-S
EAFUS ID187
Dr. Duke IDN-AMYL-ALCOHOL|PENTANOL|PENTAN-1-OL|AMYL-ALCOHOL|PENTYL-ALCOHOL|1-PENTANOL
BIGG IDNot Available
KNApSAcK IDC00035784
HET IDPE9
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID71-41-0
GoodScent IDrw1003191
SuperScent ID6276
Wikipedia ID1-Pentanol
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
central nervous system toxic50910 A poison that interferes with the functions of the nervous system.DUKE
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
irritantDUKE
narcotic35482 A narcotic or opioid substance, synthetic or semisynthetic agent producing profound analgesia, drowsiness, and changes in mood.DUKE
nephrotoxic50909 A role played by a chemical compound exihibiting itself through the ability to induce damage to the kidney in animals.DUKE
perfume48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
pulmonotoxic52209 A role played by the molecular entity or part thereof which causes the development of a pathological process.DUKE
Enzymes
NameGene NameUniProt ID
Liver carboxylesterase 1CES1P23141
Serum paraoxonase/lactonase 3PON3Q15166
Serum paraoxonase/arylesterase 1PON1P27169
Serum paraoxonase/arylesterase 2PON2Q15165
Lysosomal acid phosphataseACP2P11117
Sulfotransferase family cytosolic 2B member 1SULT2B1O00204
Alcohol dehydrogenase [NADP(+)]AKR1A1P14550
Beta-glucuronidaseGUSBP08236
Plasma alpha-L-fucosidaseFUCA2Q9BTY2
Lecithin retinol acyltransferaseLRATO95237
Nuclear receptor subfamily 1 group I member 3NR1I3Q14994
Fatty acyl-CoA reductase 2FAR2Q96K12
Acyl-CoA wax alcohol acyltransferase 2AWAT2Q6E213
Testicular acid phosphataseACPTQ9BZG2
Carboxylesterase 5ACES5AQ6NT32
Acid phosphatase-like protein 2ACPL2Q8TE99
Synaptic vesicle membrane protein VAT-1 homolog-likeVAT1LQ9HCJ6
Quinone oxidoreductase PIG3TP53I3Q53FA7
Synaptic vesicle membrane protein VAT-1 homologVAT1Q99536
Cocaine esteraseCES2O00748
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
balsamic
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sweet
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vanilla
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fusel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oil
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.