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1-Heptanol (FDB008053)

Record Information
Version1.0
Creation date2010-04-08 22:07:54 UTC
Update date2020-09-17 15:35:51 UTC
Primary IDFDB008053
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Heptanol
Description1-Heptanol, also known as heptan-1-ol or heptyl 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. 1-Heptanol is a hydrophobic molecule, poorly miscible in water, but fairly miscible in organic solvents. Thus, 1-heptanol is considered to be a fatty alcohol lipid molecule. 1-Heptanol is a primary 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. 1-Heptanol is found in alcoholic beverages, in a few essential oils (Rosa rugosa), in plum and plum brandy, Bourbon vanilla, banana, morello cherry, orange, guava fruit, pineapple. 1-Heptanol has a pleasant smell and is used in cosmetics for its fragrance.
CAS Number111-70-6
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Not AvailableNot Available
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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0abc-9000000000-813bf5bdd7bd19f566f92015-03-01View Spectrum
GC-MS1-Heptanol, non-derivatized, GC-MS Spectrumsplash10-0596-9000000000-93440ca41816ed93e8b5Spectrum
GC-MS1-Heptanol, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-d5f79579e8c1fb0a32e5Spectrum
GC-MS1-Heptanol, non-derivatized, GC-MS Spectrumsplash10-0002-9200000000-b7cf5d50ed7cd0f902e2Spectrum
GC-MS1-Heptanol, non-derivatized, GC-MS Spectrumsplash10-0596-9000000000-7ad1437199575e596cd7Spectrum
GC-MS1-Heptanol, non-derivatized, GC-MS Spectrumsplash10-0abc-9000000000-ceab83b0d081a68b9a5fSpectrum
GC-MS1-Heptanol, non-derivatized, GC-MS Spectrumsplash10-006t-9000000000-a85a7669aa0611f3ad11Spectrum
GC-MS1-Heptanol, non-derivatized, GC-MS Spectrumsplash10-0596-9000000000-9bf66315002a7c811643Spectrum
GC-MS1-Heptanol, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-89db7fcf8c9317d5c811Spectrum
GC-MS1-Heptanol, non-derivatized, GC-MS Spectrumsplash10-0596-9000000000-93440ca41816ed93e8b5Spectrum
GC-MS1-Heptanol, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-d5f79579e8c1fb0a32e5Spectrum
GC-MS1-Heptanol, non-derivatized, GC-MS Spectrumsplash10-0002-9200000000-b7cf5d50ed7cd0f902e2Spectrum
GC-MS1-Heptanol, non-derivatized, GC-MS Spectrumsplash10-0596-9000000000-7ad1437199575e596cd7Spectrum
GC-MS1-Heptanol, non-derivatized, GC-MS Spectrumsplash10-0abc-9000000000-ceab83b0d081a68b9a5fSpectrum
GC-MS1-Heptanol, non-derivatized, GC-MS Spectrumsplash10-006t-9000000000-a85a7669aa0611f3ad11Spectrum
GC-MS1-Heptanol, non-derivatized, GC-MS Spectrumsplash10-0596-9000000000-9bf66315002a7c811643Spectrum
GC-MS1-Heptanol, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-89db7fcf8c9317d5c811Spectrum
Predicted GC-MS1-Heptanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6u-9000000000-4e9ba43d6b76ef01e98aSpectrum
Predicted GC-MS1-Heptanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9300000000-af3585ef94af57c9a5afSpectrum
Predicted GC-MS1-Heptanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1-Heptanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - QTOF 4V, positivesplash10-0a4i-9000000000-8075b68ebef74d198fce2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 5V, positivesplash10-0a4i-9000000000-b67b36b00354f7b9ba812020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 7V, positivesplash10-0a4i-9000000000-7706529e417ccd790c092020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-0a4i-9000000000-ad42ce666e0e49c948f72020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-052f-9000000000-0468293f2114bb92d8382020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 17V, positivesplash10-052f-9000000000-dd57216fa973cd4f33112020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 20V, positivesplash10-0006-9000000000-da7960383106cc4e6fea2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 23V, positivesplash10-0006-9000000000-c1aa258a02709ec3c8392020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 25V, positivesplash10-0006-9000000000-86df45b61d0e76a31cdb2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 27V, positivesplash10-0006-9000000000-0afb793cfebb4e917fa82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 30V, positivesplash10-0006-9000000000-88eea0f868f922daf93f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 33V, positivesplash10-000f-9000000000-88e18688ec15e3b0121c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 35V, positivesplash10-000f-9000000000-481827de337dd0ba72cc2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 40V, positivesplash10-000l-9000000000-e841664fa2de21e068a42020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 45V, positivesplash10-000i-9000000000-7643279d4b7f6155c8c72020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-9600000000-fdb7b89adbde443f8a592016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9200000000-bbb4489b26abd8785fea2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-ea14a8ed4a036aeea67a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000000-4de6b8b8443185a81d072016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9700000000-ae0bab9e84d3e7f4245c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kn-9000000000-4a8f8f7277aba7c165ab2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-9000000000-1a751fc501ad504fc16d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9000000000-8c0ffcbb8c531e8ca6ed2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-1d3f17789e66dfa508b02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-17b499e45ef26c65acab2021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
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).