Record Information
Version1.0
Creation date2010-04-08 22:10:07 UTC
Update date2018-05-28 23:36:03 UTC
Primary IDFDB012351
Secondary Accession Numbers
  • FDB004097
Chemical Information
FooDB Name1-Decanol
DescriptionIsolated from plant sources, e.g. citrus oils, apple, coriander, babaco fruit (Carica pentagonia), wines, scallop and other foods 1-Decanol is a straight chain fatty alcohol with ten carbon atoms and the molecular formula CH3(CH2)9OH. It is a colorless viscous liquid that is insoluble in water. It is colorless and has a strong odour.; 1-Decanol is a straight chain fatty alcohol with ten carbon atoms and the molecular formula CH3(CH2)9OH. It is a colorless viscous liquid that is insoluble in water. It is colorless and has a strong odour.; Decanol is used in the manufacture of plasticizers, lubricants, surfactants and solvents.; Decanol causes a high irritability to skin and eyes, when splashed into the eyes it can cause permanent damageand is also inhalation and ingestion can be harmful, it can also function as a narcotic. It is also harmful in the environment.; ; from wikipedia. 1-Decanol is found in many foods, some of which are lime, white mustard, mollusks, and citrus.
CAS Number112-30-1
Structure
Thumb
Synonyms
SynonymSource
1-DecanolChEBI
Capric alcoholChEBI
Caprinic alcoholChEBI
Decyl alcoholChEBI
N-Decan-1-olChEBI
N-DecanolChEBI
N-Decyl alcoholChEBI
NonylcarbinolChEBI
1-Decanol (acd/name 4.0)HMDB
Agent 504HMDB
Alcohol C-10HMDB
Alcohol C10HMDB
Alfol 10HMDB
AntakHMDB
Decan-1-olHMDB
DecanolHMDB
Decanol-(1)HMDB
Decyl N- alcoholHMDB
Decylic alcoholHMDB
Epal 10HMDB
Lorol C10HMDB
N-Decatyl alcoholHMDB
Nonyl acarbinolHMDB
PanoramaHMDB
ParanolHMDB
Primary decyl alcoholHMDB
RoyaltacHMDB
Royaltac m-2HMDB
Royaltac-85HMDB
N-Decyl alcohol, titanium saltHMDB
N-Decyl alcohol, sodium saltHMDB
N-Decyl alcohol, aluminum saltHMDB
N-Decyl alcohol, magnesium saltHMDB
1-Hydroxydecanebiospider
Alcohols, C10-terpenoidalbiospider
Alcohols, C8-10biospider
Alcohols, C9-11biospider
Alfol 810biospider
C 10 ALCOHOLbiospider
C10 alcoholbiospider
C8-10 Alcoholsbiospider
Conol 10Nbiospider
Contakbiospider
Decanol (mixed isomers)biospider
Decanol (van)biospider
Decyl alcohol (mixed isomers)biospider
Decyl n- alcoholbiospider
Decyl, n- alcoholbiospider
Decylalcoholbiospider
Deletebiospider
Dytol S-91biospider
Emtrol 1601biospider
Emtrol 1630Bbiospider
Exxal 10biospider
Fatty alcohol(C10)biospider
FEMA 2365db_source
Kalcohl 1098biospider
Kalcohl 10Hbiospider
Lorol 22biospider
n-Decan-1-olbiospider
N-decanolbiospider
N-decatyl alcoholbiospider
N-decyl alcoholbiospider
N-decyl alcohol, aluminum saltbiospider
N-decyl alcohol, magnesium saltbiospider
N-decyl alcohol, sodium saltbiospider
N-decyl alcohol, titanium saltbiospider
N-nonylcarbinolbiospider
Royaltac M-2biospider
Sipol L10biospider
Sprout-offbiospider
Tobacco sucker control agent 148biospider
Tobacco sucker control agent 504biospider
Predicted Properties
PropertyValueSource
Water Solubility0.049 g/LALOGPS
logP4.24ALOGPS
logP3.47ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.74 m³·mol⁻¹ChemAxon
Polarizability21.63 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H22O
IUPAC namedecan-1-ol
InChI IdentifierInChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3
InChI KeyMWKFXSUHUHTGQN-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCO
Average Molecular Weight158.2811
Monoisotopic Molecular Weight158.167065326
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

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 75.88%; H 14.01%; O 10.11%DFC
Melting PointFp 7°DFC
Boiling PointBp7 107-108°DFC
Experimental Water Solubility0.037 mg/mL at 25 oCBARTON,AFM (1984)
Experimental logP4.57HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-014i-9550000000-f65b23bed3c7332ceee0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-977ade63abeaf44185e1View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0006-4900000000-330dbcd21a1b1614fd5cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-9be0ff3e4ab1ad4e0e73View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-c952708ac925d4cc26eeView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-014i-9550000000-f65b23bed3c7332ceee0View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-9300000000-4f25974761a05f07fb5bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9300000000-a0ff161ecca9705cccf8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-014i-0900000000-22d5c1bf7e2f98f12a5dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-066r-1900000000-2a2cfd23706a05662734View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0aor-1900000000-b5a1bff81d20fca506faView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-0a4l-9000000000-94ae00dedd4b2c0e1470View in MoNA
LC-MS/MSLC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positivesplash10-0006-4900000000-46512c8da212f02c4520View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0a4l-9000000000-30ef9f97c51d859228deView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-0a4l-9000000000-809358e8e81b71b6637cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-0900000000-1d90a5292f22c4b6647fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-5900000000-87aff9ba820066d5eecdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-bfa5e6b3603e54d852e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-8715d4ce9ae4d38e61faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-525584847451aad5b720View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002p-9500000000-716f14aed4e58223fa3aView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a5c-9000000000-272f50a180ec299d0ec7View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID7882
ChEMBL IDCHEMBL25363
KEGG Compound IDC01633
Pubchem Compound ID8174
Pubchem Substance IDNot Available
ChEBI ID28903
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11624
CRC / DFC (Dictionary of Food Compounds) IDHGM46-M:HGM46-M
EAFUS ID835
Dr. Duke ID1-DECANOL|DECANOL|DECAN-1-OL
BIGG IDNot Available
KNApSAcK IDC00030100
HET IDDE1
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID112-30-1
GoodScent IDrw1000231
SuperScent ID8174
Wikipedia ID1-Decanol
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
nematicide25491 A substance used to destroy pests of the phylum Nematoda (roundworms).DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
Enzymes
NameGene NameUniProt ID
Fatty acyl-CoA reductase 2FAR2Q96K12
Acyl-CoA wax alcohol acyltransferase 2AWAT2Q6E213
Fatty acyl-CoA reductase 1FAR1Q8WVX9
Acyl-CoA wax alcohol acyltransferase 1AWAT1Q58HT5
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fat
  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
rose
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orange
  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.
clean
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
watery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
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).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.