Record Information
Version1.0
Creation date2010-04-08 22:07:54 UTC
Update date2019-11-26 03:01:59 UTC
Primary IDFDB008053
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Heptanol
DescriptionFound in a few essential oils, e.g. Rosa rugosaand is 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. 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.
CAS Number111-70-6
Structure
Thumb
Synonyms
SynonymSource
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
Heptyl alcohol, 8ciHMDB
1 HeptanolMeSH
1-HeptanolMeSH
N HeptanolMeSH
Alcohol, heptylMeSH
Heptyl alcohol, 8CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility2.32 g/LALOGPS
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H16O
IUPAC nameheptan-1-ol
InChI IdentifierInChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
InChI KeyBBMCTIGTTCKYKF-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCO
Average Molecular Weight116.2013
Monoisotopic Molecular Weight116.120115134
Classification
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.35%; H 13.88%; O 13.77%DFC
Melting PointFp -34.1°DFC
Boiling PointBp15 78-79°DFC
Experimental Water Solubility1.67 mg/mL at 25 oCYALKOWSKY,SH & HE,Y (2003)
Experimental logP2.62SANGSTER (1994)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.82DFC
Refractive Indexn20D 1.4241DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-93440ca41816ed93e8b5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-d5f79579e8c1fb0a32e5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0002-9200000000-b7cf5d50ed7cd0f902e2JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-7ad1437199575e596cd7JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abc-9000000000-ceab83b0d081a68b9a5fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-006t-9000000000-a85a7669aa0611f3ad11JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-9bf66315002a7c811643JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-89db7fcf8c9317d5c811JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-93440ca41816ed93e8b5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-d5f79579e8c1fb0a32e5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0002-9200000000-b7cf5d50ed7cd0f902e2JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-7ad1437199575e596cd7JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abc-9000000000-ceab83b0d081a68b9a5fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-006t-9000000000-a85a7669aa0611f3ad11JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-9bf66315002a7c811643JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-89db7fcf8c9317d5c811JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9000000000-4e9ba43d6b76ef01e98aJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9300000000-af3585ef94af57c9a5afJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - QTOF 4V, positivesplash10-0a4i-9000000000-8075b68ebef74d198fceJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QTOF 5V, positivesplash10-0a4i-9000000000-b67b36b00354f7b9ba81JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QTOF 7V, positivesplash10-0a4i-9000000000-7706529e417ccd790c09JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-0a4i-9000000000-ad42ce666e0e49c948f7JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-052f-9000000000-0468293f2114bb92d838JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QTOF 17V, positivesplash10-052f-9000000000-dd57216fa973cd4f3311JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QTOF 20V, positivesplash10-0006-9000000000-da7960383106cc4e6feaJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QTOF 23V, positivesplash10-0006-9000000000-c1aa258a02709ec3c839JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QTOF 25V, positivesplash10-0006-9000000000-86df45b61d0e76a31cdbJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QTOF 27V, positivesplash10-0006-9000000000-0afb793cfebb4e917fa8JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QTOF 30V, positivesplash10-0006-9000000000-88eea0f868f922daf93fJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QTOF 33V, positivesplash10-000f-9000000000-88e18688ec15e3b0121cJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QTOF 35V, positivesplash10-000f-9000000000-481827de337dd0ba72ccJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QTOF 40V, positivesplash10-000l-9000000000-e841664fa2de21e068a4JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QTOF 45V, positivesplash10-000i-9000000000-7643279d4b7f6155c8c7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-9600000000-fdb7b89adbde443f8a59JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9200000000-bbb4489b26abd8785feaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-ea14a8ed4a036aeea67aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000000-4de6b8b8443185a81d07JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9700000000-ae0bab9e84d3e7f4245cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kn-9000000000-4a8f8f7277aba7c165abJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0abc-9000000000-813bf5bdd7bd19f566f9JSpectraViewer | MoNA
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID7837
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID8129
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31479
CRC / DFC (Dictionary of Food Compounds) IDDBM12-Y:DBM12-Y
EAFUS ID1596
Dr. Duke IDN-HEPTANOL|HEPTAN-1-OL|HEPTANOL
BIGG IDNot Available
KNApSAcK IDC00035700
HET IDHE4
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID111-70-6
GoodScent IDrw1014251
SuperScent ID8129
Wikipedia ID1-Heptanol
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
chemical
  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
green
  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
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coconut
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
strawberry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leafy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
violet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peony
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
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).