Record Information
Version1.0
Creation date2010-04-08 22:12:22 UTC
Update date2015-07-20 23:28:57 UTC
Primary IDFDB016331
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDecyl butanoate
DescriptionDecyl butanoate, also known as navan or fema 2368, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Decyl butanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number5454-09-1
Structure
Thumb
Synonyms
SynonymSource
Decyl butanoic acidGenerator
Butanoic acid, decyl esterHMDB
Butyric acid, decyl esterHMDB
Butyric acid, decyl ester (8ci)HMDB
Decyl butyrateHMDB
FEMA 2368HMDB
N-Decyl butanoateHMDB
NavanHMDB
NavaneHMDB
NavaronHMDB
OrbinamonHMDB
ThiothixeneHMDB
ThiothixineHMDB
TiotixeneHMDB
Decyl butyric acidGenerator
Butyric acid, decyl ester (8CI)biospider
Decyl butanoatedb_source
N-decyl butanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.001 g/LALOGPS
logP5.81ALOGPS
logP5.06ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity68.12 m³·mol⁻¹ChemAxon
Polarizability29.96 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H28O2
IUPAC namedecyl butanoate
InChI IdentifierInChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-13-16-14(15)12-4-2/h3-13H2,1-2H3
InChI KeyPUCQHFICPFUPKW-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCOC(=O)CCC
Average Molecular Weight228.3709
Monoisotopic Molecular Weight228.20893014
Classification
Description belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.63%; H 12.36%; O 14.01%DFC
Melting PointNot Available
Boiling PointBp 270°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.86DFC
Refractive Indexn20D 1.4308DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-0df1e256ba0a8d996fadView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-0df1e256ba0a8d996fadView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9400000000-5889aeea27828b47754dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4490000000-a9f489a811d9b2b38dd1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9710000000-88964c77cf6263fb8e29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-eb61640edf6609c689eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-8390000000-9c82f361d8cfb4419a01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9210000000-8bd666291436d8eebee1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ko-9200000000-ecf2003911c6671b9d77View in MoNA
ChemSpider ID199704
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID229387
Pubchem Substance IDNot Available
ChEBI ID23580
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37312
CRC / DFC (Dictionary of Food Compounds) IDHGM46-M:KQP87-N
EAFUS ID856
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1017901
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
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  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.
slightly rose
  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