Record Information
Version1.0
Creation date2010-04-08 22:13:43 UTC
Update date2018-01-23 19:57:54 UTC
Primary IDFDB018455
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDodecyl acetate
DescriptionPresent in morello cherry, citrus peel oils and cardamom. Flavouring agent. Dodecyl acetate is found in citrus, herbs and spices, and fruits.
CAS Number112-66-3
Structure
Thumb
Synonyms
SynonymSource
Dodecyl acetic acidGenerator
1-Dodecanol acetateHMDB
Acetate C-12HMDB
Acetate C12HMDB
Acetic acid, dodecyl esterHMDB
Dodecan-1-yl acetateHMDB
Dodecanol acetateHMDB
Dodecanyl acetateHMDB
Dodecanyl ethanoateHMDB
Dodecyl alcohol acetateHMDB
Dodecyl alcohol, acetateHMDB
FEMA 2616HMDB
Lauryl acetateHMDB
Lauryl ethanoateHMDB
N-Dodecyl acetateHMDB
N-Dodecyl ethanoateHMDB
OkimelanolureHMDB
Dodecyl acetatedb_source
n-Dodecyl acetatebiospider
N-dodecyl ethanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00047 g/LALOGPS
logP6.04ALOGPS
logP4.8ChemAxon
logS-5.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity68.09 m³·mol⁻¹ChemAxon
Polarizability30.24 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H28O2
IUPAC namedodecyl acetate
InChI IdentifierInChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3
InChI KeyVZWGRQBCURJOMT-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCOC(C)=O
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
  • 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 73.63%; H 12.36%; O 14.01%DFC
Melting Point1.3 oC
Boiling PointBp15 150.5-151.5°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
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 - EI-B (Non-derivatized)splash10-052f-9000000000-04d139932be6849fab99View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-a75b64a9557dc1692b4fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-fb958cc82dfb2c5494f3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-64ad0560576ca0778cb8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-04d139932be6849fab99View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-a75b64a9557dc1692b4fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-fb958cc82dfb2c5494f3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-64ad0560576ca0778cb8View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9500000000-6ffe5860624c47188725View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1590000000-2eb03e05fe2ec638b46dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4910000000-879cb1229e8668e83a12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9300000000-1be2f3d4c661b6cca457View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-5290000000-44a430451eab073ebcccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9120000000-0edc641aaa63d96588b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-01e1d06b65feacb0b7e8View in MoNA
ChemSpider ID7913
ChEMBL IDCHEMBL2228460
KEGG Compound IDNot Available
Pubchem Compound ID8205
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38969
CRC / DFC (Dictionary of Food Compounds) IDHHH43-R:LKV78-K
EAFUS ID1987
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00030154
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1015071
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.
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
laundered cloths
  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.
waxy
  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