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Showing Compound (±)-3-Decanol (FDB003483)

Record Information
Version1.0
Creation date2010-04-08 22:05:49 UTC
Update date2015-07-20 21:55:41 UTC
Primary IDFDB003483
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(±)-3-Decanol
Description(±)-3-Decanol, also known as 3-decanol or fema 3605, 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, (±)-3-decanol is considered to be a fatty alcohol lipid molecule (±)-3-Decanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number74683-67-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-DECANOLHMDB
Ethyl heptyl carbinolHMDB
FEMA 3605HMDB
Heptyl ethyl carbinolHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP4.11ALOGPS
logP3.52ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)18.25ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.48 m³·mol⁻¹ChemAxon
Polarizability21.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H22O
IUPAC namedecan-3-ol
InChI IdentifierInChI=1S/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3
InChI KeyICEQLCZWZXUUIJ-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCC(O)CC
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
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
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 PointMp -7.5°DFC
Boiling PointBp12 101°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.83DFC
Refractive Indexn20D 1.4348DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Decanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-3b5fbb368c5a3ae8d657Spectrum
GC-MS3-Decanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-3b5fbb368c5a3ae8d657Spectrum
Predicted GC-MS3-Decanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9100000000-8fded154b882726864adSpectrum
Predicted GC-MS3-Decanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9610000000-ab5aecfe3296bf6d2cb0Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-0900000000-1e700533e90e3086091bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-6900000000-1210c63c3504e3634494Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-f4fecf106a6f0aa4c09cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-343b8e2977fffdfc7eb4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-986ef614a5d07c83adbaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9300000000-5dc70d3e6de4c77e1cb1Spectrum
NMRNot Available
ChemSpider ID452840
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID519158
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31408
CRC / DFC (Dictionary of Food Compounds) IDCZK08-S:CZK10-N
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference