Record Information Version 1.0 Creation date 2010-04-08 22:07:59 UTC Update date 2019-11-26 03:02:18 UTC Primary ID FDB008230 Secondary Accession Numbers Not Available Chemical Information FooDB Name 1-Pentanol Description Widely distributed in plant sources, e.g. peppermint oil, tomatoes, tea, potatoes. Flavouring ingredient1-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 Number 71-41-0 Structure ×
Structure for FDB008230 (1-Pentanol) Close
Synonyms Synonym Source 1-Pentol ChEBI 1-Pentyl alcohol ChEBI Alcool amylique ChEBI Amyl alcohol, normal ChEBI Amylalkohol ChEBI Amylol ChEBI Butylcarbinol ChEBI N-Amyl alcohol ChEBI N-Amylalkohol ChEBI N-Butylcarbinol ChEBI N-C5H11OH ChEBI N-Pentan-1-ol ChEBI N-Pentyl alcohol ChEBI Pentanol-1 ChEBI Pentyl alcohol ChEBI Pentylalkohol ChEBI Primary amyl alcohol ChEBI N-Pentanol MeSH N-Pentanol, 1-(13)C-labeled CPD MeSH N-Pentanol, aluminum salt MeSH N-Pentanol, barium salt MeSH N-Pentanol, calcium salt MeSH N-Pentanol, magnesium salt MeSH N-Pentanol, potassium salt MeSH N-Pentanol, sodium salt MeSH N-Pentanol, titanium (4+) salt MeSH Amyl alcohol HMDB Amyl alcohol (natural) HMDB Amyl alcohol normal HMDB Butyl carbinol HMDB C5 Alcohol HMDB N-Pentyl-alcohol HMDB Pentan-1-ol HMDB Pentanol HMDB Pentanols HMDB Pentasol HMDB Pentyl-alcohol HMDB Petan-1-ol HMDB Primary-N-amyl alcohol HMDB 1-Pentanol ChEBI FEMA 2056 db_source n-Amyl alcohol db_source N-amylalkohol biospider N-butylcarbinol biospider n-Pentan-1-ol biospider N-pentanol biospider N-pentyl alcohol biospider N-pentyl-alcohol biospider Primary-n-amyl alcohol biospider
Predicted Properties Chemical Formula C5H12O IUPAC name pentan-1-ol InChI Identifier InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 InChI Key AMQJEAYHLZJPGS-UHFFFAOYSA-N Isomeric SMILES CCCCCO Average Molecular Weight 88.1482 Monoisotopic Molecular Weight 88.088815006 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). Kingdom Organic compounds Super Class Organic oxygen compounds Class Organooxygen compounds Sub Class Alcohols and polyols Direct Parent Primary alcohols Alternative Parents Substituents Hydrocarbon derivative Primary alcohol Aliphatic acyclic compound Molecular Framework Aliphatic acyclic compounds External Descriptors Ontology Disposition Route of exposure:
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Physico-Chemical Properties Physico-Chemical Properties - Experimental Property Value Reference Physical state Liquid Physical Description Not Available Mass Composition C 68.13%; H 13.72%; O 18.15% DFC Melting Point Mp -79° DFC Boiling Point Bp13 49-50° DFC Experimental Water Solubility 22 mg/mL at 25 oC YALKOWSKY,SH & DANNENFELSER,RM (1992) Experimental logP 1.51 SANGSTER (1994) Experimental pKa Not Available Isoelectric point Not Available Charge Not Available Optical Rotation Not Available Spectroscopic UV Data Not Available Density d204 0.82 DFC Refractive Index n20D 1.4103 DFC
Spectra Spectra EI-MS/GC-MS Type Description Splash Key View EI-MS Mass Spectrum (Electron Ionization) splash10-052f-9000000000-c25069a0af8dacf4d39d 2015-03-01 View Spectrum GC-MS 1-Pentanol ,non-derivatized , GC-MS Spectrumsplash10-052f-9000000000-5244661275aa6b95b9a0 Spectrum GC-MS 1-Pentanol ,non-derivatized , GC-MS Spectrumsplash10-052f-9000000000-a8f61d2d09e6d85a0da6 Spectrum GC-MS 1-Pentanol ,non-derivatized , GC-MS Spectrumsplash10-052f-9000000000-26fa66c5f2883093c25e Spectrum GC-MS 1-Pentanol ,non-derivatized , GC-MS Spectrumsplash10-0006-9000000000-86ba80dfb4a247abdead Spectrum GC-MS 1-Pentanol ,non-derivatized , GC-MS Spectrumsplash10-052f-9000000000-5244661275aa6b95b9a0 Spectrum GC-MS 1-Pentanol ,non-derivatized , GC-MS Spectrumsplash10-052f-9000000000-a8f61d2d09e6d85a0da6 Spectrum GC-MS 1-Pentanol ,non-derivatized , GC-MS Spectrumsplash10-052f-9000000000-26fa66c5f2883093c25e Spectrum GC-MS 1-Pentanol ,non-derivatized , GC-MS Spectrumsplash10-0006-9000000000-86ba80dfb4a247abdead Spectrum Predicted GC-MS 1-Pentanol ,non-derivatized , Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6u-9000000000-e8d9380a14b5b0b3b4a9 Spectrum Predicted GC-MS 1-Pentanol ,1 TMS , Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9200000000-4c1b7248f90571b974e4 Spectrum Predicted GC-MS 1-Pentanol ,non-derivatized , Predicted GC-MS Spectrum - 70eV, PositiveNot Available Spectrum
MS/MS Type Description Splash Key View Predicted MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-00dr-9000000000-d22868bc6f5389bbac24 2016-08-03 View Spectrum Predicted MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-00di-9000000000-89f22f7ad4cabb8583c7 2016-08-03 View Spectrum Predicted MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0596-9000000000-9e10eda056754554eb68 2016-08-03 View Spectrum Predicted MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-000i-9000000000-8843f2a5c4b4e08e336b 2016-08-03 View Spectrum Predicted MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-000i-9000000000-96da06aaf672d71e1afa 2016-08-03 View Spectrum Predicted MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-05mo-9000000000-cd983bb43429b412ca51 2016-08-03 View Spectrum Predicted MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-006x-9000000000-d8f4a9d417c875b7804b 2021-09-22 View Spectrum Predicted MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0006-9000000000-c082770349cef99b1c3a 2021-09-22 View Spectrum Predicted MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0006-9000000000-41140faafe096971edc4 2021-09-22 View Spectrum Predicted MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-000i-9000000000-dd8f1f11d4928285c04e 2021-09-23 View Spectrum Predicted MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-000i-9000000000-67b78684fcf018bcef70 2021-09-23 View Spectrum Predicted MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-052f-9000000000-239572d6401270d7a134 2021-09-23 View Spectrum
NMR Type Description View 1D NMR 1 H NMR Spectrum (1D, 400 MHz, CDCl3 ,experimental )Spectrum 1D NMR 13 C NMR Spectrum (1D, 15.09 MHz, CDCl3 ,experimental )Spectrum 1D NMR 13 C NMR Spectrum (1D, 100 MHz, D2 O, predicted)Spectrum 1D NMR 1 H NMR Spectrum (1D, 100 MHz, D2 O, predicted)Spectrum 1D NMR 13 C NMR Spectrum (1D, 1000 MHz, D2 O, predicted)Spectrum 1D NMR 1 H NMR Spectrum (1D, 1000 MHz, D2 O, predicted)Spectrum 1D NMR 13 C NMR Spectrum (1D, 200 MHz, D2 O, predicted)Spectrum 1D NMR 1 H NMR Spectrum (1D, 200 MHz, D2 O, predicted)Spectrum 1D NMR 13 C NMR Spectrum (1D, 300 MHz, D2 O, predicted)Spectrum 1D NMR 1 H NMR Spectrum (1D, 300 MHz, D2 O, predicted)Spectrum 1D NMR 13 C NMR Spectrum (1D, 400 MHz, D2 O, predicted)Spectrum 1D NMR 1 H NMR Spectrum (1D, 400 MHz, D2 O, predicted)Spectrum 1D NMR 13 C NMR Spectrum (1D, 500 MHz, D2 O, predicted)Spectrum 1D NMR 1 H NMR Spectrum (1D, 500 MHz, D2 O, predicted)Spectrum 1D NMR 13 C NMR Spectrum (1D, 600 MHz, D2 O, predicted)Spectrum 1D NMR 1 H NMR Spectrum (1D, 600 MHz, D2 O, predicted)Spectrum 1D NMR 13 C NMR Spectrum (1D, 700 MHz, D2 O, predicted)Spectrum 1D NMR 1 H NMR Spectrum (1D, 700 MHz, D2 O, predicted)Spectrum 1D NMR 13 C NMR Spectrum (1D, 800 MHz, D2 O, predicted)Spectrum 1D NMR 1 H NMR Spectrum (1D, 800 MHz, D2 O, predicted)Spectrum 1D NMR 13 C NMR Spectrum (1D, 900 MHz, D2 O, predicted)Spectrum 1D NMR 1 H NMR Spectrum (1D, 900 MHz, D2 O, predicted)Spectrum
External Links ChemSpider ID 6040 ChEMBL ID CHEMBL14568 KEGG Compound ID C16834 Pubchem Compound ID 6276 Pubchem Substance ID Not Available ChEBI ID 44884 Phenol-Explorer ID Not Available DrugBank ID Not Available HMDB ID HMDB13036 CRC / DFC (Dictionary of Food Compounds) ID DDT84-S:DDT84-S EAFUS ID 187 Dr. Duke ID N-AMYL-ALCOHOL|PENTANOL|PENTAN-1-OL|AMYL-ALCOHOL|PENTYL-ALCOHOL|1-PENTANOL BIGG ID Not Available KNApSAcK ID C00035784 HET ID PE9 Food Biomarker Ontology Not Available VMH ID Not Available Flavornet ID 71-41-0 GoodScent ID rw1003191 SuperScent ID 6276 Wikipedia ID 1-Pentanol Phenol-Explorer Metabolite ID Not Available Duplicate IDS Not Available Old DFC IDS Not Available Associated Foods Food Content Range Average Reference Food Reference
Biological Effects and Interactions Health Effects / Bioactivities Descriptor ID Definition Reference Central nervous system toxic 50910 An agent that damages or impairs the central nervous system, disrupting normal brain and spinal cord function. It has no therapeutic applications, but is used in research to study neurodegenerative diseases and develop treatments. Key medical uses include understanding and modeling neurotoxicity in conditions like Parkinson's and Alzheimer's diseases. DUKE Name 48318 flavor DUKE Irritant An agent that causes slight inflammation or discomfort, stimulating a biological response. Therapeutically, it can be used to increase blood flow or stimulate healing. Key medical uses include treating wounds, skin conditions, and respiratory issues, such as congestion, by inducing a mild inflammatory response to promote recovery. DUKE Narcotic 35482 A pain-relieving agent that binds to opioid receptors, reducing pain perception. Therapeutically, narcotics are used to manage moderate to severe pain, cough, and diarrhea. Key medical uses include treating acute and chronic pain, cough suppression, and relieving diarrhea and dyspnea in terminally ill patients. DUKE Nephrotoxic 50909 An agent that damages or harms the kidneys, disrupting their ability to filter waste. It has no therapeutic applications, but is often a side effect of certain medications, such as antibiotics and chemotherapy. Key medical uses involve monitoring and managing kidney damage in patients receiving nephrotoxic treatments. DUKE Perfume 48318 A fragrant substance with a biological role in attracting and repelling, having therapeutic applications in aromatherapy for mood enhancement and stress relief. Key medical uses include anxiety reduction, mood elevation, and pain management, with some fragrances exhibiting anti-anxiety and anti-depressant properties. DUKE Pulmonotoxic 52209 An agent that damages or harms the lungs, often used to describe substances or drugs with toxic effects on pulmonary tissue, limiting its therapeutic applications but aiding in understanding lung disease mechanisms and developing protective strategies. DUKE
Enzymes Name Gene Name UniProt ID Liver carboxylesterase 1 CES1 P23141 Serum paraoxonase/lactonase 3 PON3 Q15166 Serum paraoxonase/arylesterase 1 PON1 P27169 Serum paraoxonase/arylesterase 2 PON2 Q15165 Lysosomal acid phosphatase ACP2 P11117 Sulfotransferase family cytosolic 2B member 1 SULT2B1 O00204 Alcohol dehydrogenase [NADP(+)] AKR1A1 P14550 Beta-glucuronidase GUSB P08236 Plasma alpha-L-fucosidase FUCA2 Q9BTY2 Lecithin retinol acyltransferase LRAT O95237 Nuclear receptor subfamily 1 group I member 3 NR1I3 Q14994 Fatty acyl-CoA reductase 2 FAR2 Q96K12 Acyl-CoA wax alcohol acyltransferase 2 AWAT2 Q6E213 Testicular acid phosphatase ACPT Q9BZG2 Carboxylesterase 5A CES5A Q6NT32 Acid phosphatase-like protein 2 ACPL2 Q8TE99 Synaptic vesicle membrane protein VAT-1 homolog-like VAT1L Q9HCJ6 Quinone oxidoreductase PIG3 TP53I3 Q53FA7 Synaptic vesicle membrane protein VAT-1 homolog VAT1 Q99536 Cocaine esterase CES2 O00748
Pathways Not Available Metabolism Not Available Biosynthesis Not Available Organoleptic Properties Flavours Flavor Citations balsamic 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 Dunkel, M. et al.SuperScent – a database of flavors and scents . Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23. vanilla Dunkel, M. et al.SuperScent – a database of flavors and scents . Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 fusel The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23. oil The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23. balsam The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files MSDS show References Synthesis Reference Not Available General Reference Not 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. 
