Record Information
Version1.0
Creation Date2018-07-17 17:25:14 UTC
Update Date2020-04-22 15:51:52 UTC
MCDB ID BMDB0062278
Secondary Accession Numbers
  • BMDB62278
Metabolite Identification
Common Name1-Heptanol
Description1-Heptanol, also known as heptyl alcohol or enanthic alcohol, 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. Thus, 1-heptanol is considered to be a fatty alcohol lipid molecule. 1-Heptanol exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. 1-Heptanol exists in all eukaryotes, ranging from yeast to humans.
Structure
Thumb
Synonyms
ValueSource
1-Hydroxy heptaneChEBI
Alcohol C-7ChEBI
Enanthic alcoholChEBI
Enanthyl alcoholChEBI
FEMA 2548ChEBI
GentanolChEBI
Heptan-1-olChEBI
Heptane-1-olChEBI
HeptanolChEBI
Heptyl alcoholChEBI
Hydroxy heptaneChEBI
N-Heptan-1-olChEBI
N-HeptanolChEBI
N-Heptanol-1ChEBI
N-Heptyl alcoholChEBI
Alcohol, heptylMeSH
1 HeptanolMeSH
N HeptanolMeSH
Heptyl alcohol, 8ciHMDB
1-HeptanolMeSH
Chemical FormulaC7H16O
Average Molecular Weight116.2013
Monoisotopic Molecular Weight116.120115134
IUPAC Nameheptan-1-ol
Traditional Nameheptanol
CAS Registry Number111-70-6
SMILES
CCCCCCCO
InChI Identifier
InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
InChI KeyBBMCTIGTTCKYKF-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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-34.1 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.67 mg/mL at 25 °CNot Available
LogP2.62Not Available
Predicted Properties
PropertyValueSource
logP2.53ALOGPS
logP2.14ChemAxon
logS-1.7ALOGPS
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
Refractivity35.94 m³·mol⁻¹ChemAxon
Polarizability15.33 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-93440ca41816ed93e8b52017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-d5f79579e8c1fb0a32e52017-09-12View Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0002-9200000000-b7cf5d50ed7cd0f902e22017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-7ad1437199575e596cd72017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abc-9000000000-ceab83b0d081a68b9a5f2017-09-12View Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-006t-9000000000-a85a7669aa0611f3ad112017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-9bf66315002a7c8116432017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-89db7fcf8c9317d5c8112017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-93440ca41816ed93e8b52018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-d5f79579e8c1fb0a32e52018-05-18View Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0002-9200000000-b7cf5d50ed7cd0f902e22018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-7ad1437199575e596cd72018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abc-9000000000-ceab83b0d081a68b9a5f2018-05-18View Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-006t-9000000000-a85a7669aa0611f3ad112018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-9bf66315002a7c8116432018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-89db7fcf8c9317d5c8112018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9000000000-4e9ba43d6b76ef01e98a2016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9300000000-af3585ef94af57c9a5af2017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 4V, positivesplash10-0a4i-9000000000-8075b68ebef74d198fce2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 5V, positivesplash10-0a4i-9000000000-b67b36b00354f7b9ba812020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 7V, positivesplash10-0a4i-9000000000-7706529e417ccd790c092020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-0a4i-9000000000-ad42ce666e0e49c948f72020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-052f-9000000000-0468293f2114bb92d8382020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 17V, positivesplash10-052f-9000000000-dd57216fa973cd4f33112020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 20V, positivesplash10-0006-9000000000-da7960383106cc4e6fea2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 23V, positivesplash10-0006-9000000000-c1aa258a02709ec3c8392020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 25V, positivesplash10-0006-9000000000-86df45b61d0e76a31cdb2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 27V, positivesplash10-0006-9000000000-0afb793cfebb4e917fa82020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 30V, positivesplash10-0006-9000000000-88eea0f868f922daf93f2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 33V, positivesplash10-000f-9000000000-88e18688ec15e3b0121c2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 35V, positivesplash10-000f-9000000000-481827de337dd0ba72cc2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 40V, positivesplash10-000l-9000000000-e841664fa2de21e068a42020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 45V, positivesplash10-000i-9000000000-7643279d4b7f6155c8c72020-07-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-9600000000-fdb7b89adbde443f8a592016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9200000000-bbb4489b26abd8785fea2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-ea14a8ed4a036aeea67a2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000000-4de6b8b8443185a81d072016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9700000000-ae0bab9e84d3e7f4245c2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kn-9000000000-4a8f8f7277aba7c165ab2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-9000000000-1a751fc501ad504fc16d2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9000000000-8c0ffcbb8c531e8ca6ed2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-1d3f17789e66dfa508b02021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-17b499e45ef26c65acab2021-09-24View Spectrum
MSMass Spectrum (Electron Ionization)splash10-0abc-9000000000-813bf5bdd7bd19f566f92015-03-01View Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Not Available2015-03-12View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not Available2021-09-16View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0031479
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008053
KNApSAcK IDC00035700
Chemspider ID7837
KEGG Compound IDNot Available
BioCyc IDCPD-9057
BiGG IDNot Available
Wikipedia Link1-Heptanol
METLIN IDNot Available
PubChem Compound8129
PDB IDHE4
ChEBI ID43003
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Antunes-Fernandes EC, van Gastelen S, Dijkstra J, Hettinga KA, Vervoort J: Milk metabolome relates enteric methane emission to milk synthesis and energy metabolism pathways. J Dairy Sci. 2016 Aug;99(8):6251-6262. doi: 10.3168/jds.2015-10248. Epub 2016 May 26. [PubMed:27236769 ]