Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2012-09-11 17:43:34 UTC |
---|
Update Date | 2023-02-21 17:20:37 UTC |
---|
HMDB ID | HMDB0031479 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 1-Heptanol |
---|
Description | 1-Heptanol is found in alcoholic beverages. 1-Heptanol is found in a few essential oils, e.g. Rosa rugosa. Also present in roasted peanut, roasted filbert, plum brandy, rice bran, cooked rice, peated malt, Bourbon vanilla, banana, morello cherry, orange, guava fruit, pineapple and plum. 1-Heptanol is a flavouring ingredient.1-Heptanol is an alcohol with a seven carbon chain and the structural formula of CH3(CH2)6OH. It is a clear colorless liquid that is very slightly soluble in water, but miscible with ether and ethanol |
---|
Structure | InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3 |
---|
Synonyms | Value | Source |
---|
1-Hydroxy heptane | ChEBI | Alcohol C-7 | ChEBI | Enanthic alcohol | ChEBI | Enanthyl alcohol | ChEBI | FEMA 2548 | ChEBI | Gentanol | ChEBI | Heptan-1-ol | ChEBI | Heptane-1-ol | ChEBI | Heptanol | ChEBI | Heptyl alcohol | ChEBI | Hydroxy heptane | ChEBI | N-Heptan-1-ol | ChEBI | N-Heptanol | ChEBI | N-Heptanol-1 | ChEBI | N-Heptyl alcohol | ChEBI | Alcohol, heptyl | MeSH | 1 Heptanol | MeSH | N Heptanol | MeSH | Heptyl alcohol, 8ci | HMDB | 1-Heptanol | MeSH |
|
---|
Chemical Formula | C7H16O |
---|
Average Molecular Weight | 116.2013 |
---|
Monoisotopic Molecular Weight | 116.120115134 |
---|
IUPAC Name | heptan-1-ol |
---|
Traditional Name | heptanol |
---|
CAS Registry Number | 111-70-6 |
---|
SMILES | CCCCCCCO |
---|
InChI Identifier | InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3 |
---|
InChI Key | BBMCTIGTTCKYKF-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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty alcohols |
---|
Direct Parent | Fatty alcohols |
---|
Alternative Parents | |
---|
Substituents | - Fatty alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Liquid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | -34.1 °C | Not Available | Boiling Point | 175.00 to 176.00 °C. @ 760.00 mm Hg | The Good Scents Company Information System | Water Solubility | 1.67 mg/mL at 25 °C | Not Available | LogP | 2.62 | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Experimental GC-MS | GC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized) | splash10-0596-9000000000-93440ca41816ed93e8b5 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized) | splash10-0006-9000000000-d5f79579e8c1fb0a32e5 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-Heptanol CI-B (Non-derivatized) | splash10-0002-9200000000-b7cf5d50ed7cd0f902e2 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized) | splash10-0596-9000000000-7ad1437199575e596cd7 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized) | splash10-0abc-9000000000-ceab83b0d081a68b9a5f | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-Heptanol CI-B (Non-derivatized) | splash10-006t-9000000000-a85a7669aa0611f3ad11 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized) | splash10-0596-9000000000-9bf66315002a7c811643 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized) | splash10-052f-9000000000-89db7fcf8c9317d5c811 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized) | splash10-0596-9000000000-93440ca41816ed93e8b5 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized) | splash10-0006-9000000000-d5f79579e8c1fb0a32e5 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-Heptanol CI-B (Non-derivatized) | splash10-0002-9200000000-b7cf5d50ed7cd0f902e2 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized) | splash10-0596-9000000000-7ad1437199575e596cd7 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized) | splash10-0abc-9000000000-ceab83b0d081a68b9a5f | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-Heptanol CI-B (Non-derivatized) | splash10-006t-9000000000-a85a7669aa0611f3ad11 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized) | splash10-0596-9000000000-9bf66315002a7c811643 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-Heptanol EI-B (Non-derivatized) | splash10-052f-9000000000-89db7fcf8c9317d5c811 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Heptanol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6u-9000000000-4e9ba43d6b76ef01e98a | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Heptanol GC-MS (1 TMS) - 70eV, Positive | splash10-00di-9300000000-af3585ef94af57c9a5af | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Heptanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Heptanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0abc-9000000000-813bf5bdd7bd19f566f9 | 2015-03-01 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Heptanol QTOF 4V, positive-QTOF | splash10-0a4i-9000000000-8075b68ebef74d198fce | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Heptanol QTOF 5V, positive-QTOF | splash10-0a4i-9000000000-b67b36b00354f7b9ba81 | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Heptanol QTOF 7V, positive-QTOF | splash10-0a4i-9000000000-7706529e417ccd790c09 | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Heptanol QTOF 10V, positive-QTOF | splash10-0a4i-9000000000-ad42ce666e0e49c948f7 | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Heptanol QTOF 15V, positive-QTOF | splash10-052f-9000000000-0468293f2114bb92d838 | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Heptanol QTOF 17V, positive-QTOF | splash10-052f-9000000000-dd57216fa973cd4f3311 | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Heptanol QTOF 20V, positive-QTOF | splash10-0006-9000000000-da7960383106cc4e6fea | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Heptanol QTOF 23V, positive-QTOF | splash10-0006-9000000000-c1aa258a02709ec3c839 | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Heptanol QTOF 25V, positive-QTOF | splash10-0006-9000000000-86df45b61d0e76a31cdb | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Heptanol QTOF 27V, positive-QTOF | splash10-0006-9000000000-0afb793cfebb4e917fa8 | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Heptanol QTOF 30V, positive-QTOF | splash10-0006-9000000000-88eea0f868f922daf93f | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Heptanol QTOF 33V, positive-QTOF | splash10-000f-9000000000-88e18688ec15e3b0121c | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Heptanol QTOF 35V, positive-QTOF | splash10-000f-9000000000-481827de337dd0ba72cc | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Heptanol QTOF 40V, positive-QTOF | splash10-000l-9000000000-e841664fa2de21e068a4 | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Heptanol QTOF 45V, positive-QTOF | splash10-000i-9000000000-7643279d4b7f6155c8c7 | 2020-07-22 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Heptanol 10V, Positive-QTOF | splash10-00kb-9600000000-fdb7b89adbde443f8a59 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Heptanol 20V, Positive-QTOF | splash10-0002-9200000000-bbb4489b26abd8785fea | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Heptanol 40V, Positive-QTOF | splash10-052f-9000000000-ea14a8ed4a036aeea67a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Heptanol 10V, Negative-QTOF | splash10-014i-3900000000-4de6b8b8443185a81d07 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Heptanol 20V, Negative-QTOF | splash10-014i-9700000000-ae0bab9e84d3e7f4245c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Heptanol 40V, Negative-QTOF | splash10-00kn-9000000000-4a8f8f7277aba7c165ab | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Heptanol 10V, Positive-QTOF | splash10-0a4l-9000000000-1a751fc501ad504fc16d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Heptanol 20V, Positive-QTOF | splash10-052f-9000000000-8c0ffcbb8c531e8ca6ed | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Heptanol 40V, Positive-QTOF | splash10-0006-9000000000-1d3f17789e66dfa508b0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Heptanol 10V, Negative-QTOF | splash10-014i-0900000000-17b499e45ef26c65acab | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
|
---|