Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:07:59 UTC |
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Update date | 2019-11-26 03:02:18 UTC |
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Primary ID | FDB008230 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-Pentanol |
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Description | Widely 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. |
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CAS Number | 71-41-0 |
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Structure | |
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Synonyms | Synonym | Source |
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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 |
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Predicted Properties | |
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Chemical Formula | C5H12O |
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IUPAC name | pentan-1-ol |
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InChI Identifier | InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 |
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InChI Key | AMQJEAYHLZJPGS-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCO |
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Average Molecular Weight | 88.1482 |
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Monoisotopic Molecular Weight | 88.088815006 |
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Classification |
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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). |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Primary alcohols |
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Alternative Parents | |
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Substituents | - Hydrocarbon derivative
- Primary alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 68.13%; H 13.72%; O 18.15% | DFC |
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Melting Point | Mp -79° | DFC |
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Boiling Point | Bp13 49-50° | DFC |
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Experimental Water Solubility | 22 mg/mL at 25 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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Experimental logP | 1.51 | SANGSTER (1994) |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | d204 0.82 | DFC |
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Refractive Index | n20D 1.4103 | DFC |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-052f-9000000000-c25069a0af8dacf4d39d | 2015-03-01 | View Spectrum | GC-MS | 1-Pentanol, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-5244661275aa6b95b9a0 | Spectrum | GC-MS | 1-Pentanol, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-a8f61d2d09e6d85a0da6 | Spectrum | GC-MS | 1-Pentanol, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-26fa66c5f2883093c25e | Spectrum | GC-MS | 1-Pentanol, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-86ba80dfb4a247abdead | Spectrum | GC-MS | 1-Pentanol, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-5244661275aa6b95b9a0 | Spectrum | GC-MS | 1-Pentanol, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-a8f61d2d09e6d85a0da6 | Spectrum | GC-MS | 1-Pentanol, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-26fa66c5f2883093c25e | Spectrum | GC-MS | 1-Pentanol, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-86ba80dfb4a247abdead | Spectrum | Predicted GC-MS | 1-Pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a6u-9000000000-e8d9380a14b5b0b3b4a9 | Spectrum | Predicted GC-MS | 1-Pentanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9200000000-4c1b7248f90571b974e4 | Spectrum | Predicted GC-MS | 1-Pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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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 |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum |
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External Links |
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ChemSpider ID | 6040 |
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ChEMBL ID | CHEMBL14568 |
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KEGG Compound ID | C16834 |
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Pubchem Compound ID | 6276 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 44884 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB13036 |
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CRC / DFC (Dictionary of Food Compounds) ID | DDT84-S:DDT84-S |
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EAFUS ID | 187 |
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Dr. Duke ID | N-AMYL-ALCOHOL|PENTANOL|PENTAN-1-OL|AMYL-ALCOHOL|PENTYL-ALCOHOL|1-PENTANOL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00035784 |
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HET ID | PE9 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 71-41-0 |
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GoodScent ID | rw1003191 |
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SuperScent ID | 6276 |
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Wikipedia ID | 1-Pentanol |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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central nervous system toxic | 50910 | A poison that interferes with the functions of the nervous system. | DUKE | flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | irritant | | | DUKE | narcotic | 35482 | A narcotic or opioid substance, synthetic or semisynthetic agent producing profound analgesia, drowsiness, and changes in mood. | DUKE | nephrotoxic | 50909 | A role played by a chemical compound exihibiting itself through the ability to induce damage to the kidney in animals. | DUKE | perfume | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | pulmonotoxic | 52209 | A role played by the molecular entity or part thereof which causes the development of a pathological process. | DUKE |
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Enzymes | Name | Gene Name | UniProt ID |
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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 |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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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.
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Files |
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MSDS | show |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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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.
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