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Showing Compound Butyl dodecanoate (FDB008774)

Record Information
Version1.0
Creation date2010-04-08 22:08:15 UTC
Update date2019-11-26 03:03:10 UTC
Primary IDFDB008774
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameButyl dodecanoate
DescriptionButyl dodecanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Butyl dodecanoate.
CAS Number106-18-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Butyl dodecanoic acidGenerator
Butyl dodecylateHMDB
Butyl laurateHMDB
BYTYL laurateHMDB
Dodecanoic acid, butyl esterHMDB
FEMA 2206HMDB
Lauric acid butyl esterHMDB
Lauric acid N-butyl esterHMDB
Lauric acid, butyl esterHMDB
Lauric acid, butyl ester (8ci)HMDB
N-Butyl laurateHMDB
N-Butyl N-dodecanoateHMDB
Butyl dodecanoatedb_source
Lauric acid n-butyl esterbiospider
Lauric acid, butyl ester (8CI)biospider
N-butyl lauratebiospider
N-butyl n-dodecanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00021 g/LALOGPS
logP6.61ALOGPS
logP5.95ChemAxon
logS-6.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity77.32 m³·mol⁻¹ChemAxon
Polarizability34.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H32O2
IUPAC namebutyl dodecanoate
InChI IdentifierInChI=1S/C16H32O2/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2/h3-15H2,1-2H3
InChI KeyNDKYEUQMPZIGFN-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCC(=O)OCCCC
Average Molecular Weight256.4241
Monoisotopic Molecular Weight256.240230268
Classification
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • 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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 74.94%; H 12.58%; O 12.48%DFC
Melting PointMp -7°DFC
Boiling PointBp4.5 153.5°DFC
Experimental Water SolubilityNot Available
Experimental logP6.51KROP,HB ET AL. (1997)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.86DFC
Refractive Indexn20D 1.4362DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSButyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-0pi3-9300000000-c69c8d7d991a18669770Spectrum
GC-MSButyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-9100000000-f8ef34610b7e42347035Spectrum
GC-MSButyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-9110000000-fddb478401344cb3bb38Spectrum
GC-MSButyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-9210000000-0efb09ae5eb5ef195326Spectrum
GC-MSButyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-9210000000-0efb09ae5eb5ef195326Spectrum
GC-MSButyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-0pi3-9300000000-c69c8d7d991a18669770Spectrum
GC-MSButyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-9100000000-f8ef34610b7e42347035Spectrum
GC-MSButyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-9110000000-fddb478401344cb3bb38Spectrum
GC-MSButyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-9210000000-0efb09ae5eb5ef195326Spectrum
GC-MSButyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-9210000000-0efb09ae5eb5ef195326Spectrum
Predicted GC-MSButyl dodecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9710000000-c7998f26f0fad048d3d2Spectrum
Predicted GC-MSButyl dodecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1490000000-2c81b3781fd739d6d0502016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-7920000000-f97a8184a60d869002182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9200000000-09176413b12e9edbac9a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a59-1890000000-ca8c46638ff4711f75932016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0532-2910000000-c2373748a1e4ef6982ce2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-9700000000-643898e5cf07899d06ff2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0490000000-c4e8232834ffe53a47bd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2890000000-19f6291a7bc2ca5099eb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052g-3900000000-24474df49bb47731cd782021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4390000000-259718407bd601785d912021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9310000000-15a767cbfcdfce21d51b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-99b9675cf8fdf573d37a2021-09-22View Spectrum
NMRNot Available
ChemSpider ID54975
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61015
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32065
CRC / DFC (Dictionary of Food Compounds) IDCPX59-D:DWL87-K
EAFUS ID421
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00035550
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID106-18-3
GoodScent IDrw1013551
SuperScent ID61015
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
oil
  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
oily
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
soapy
  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.
peanut
  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