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Showing Compound Octyl acetate (FDB017993)

Record Information
Version1.0
Creation date2010-04-08 22:13:26 UTC
Update date2019-11-26 03:15:31 UTC
Primary IDFDB017993
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOctyl acetate
DescriptionPresent in citrus peel oils, wheat bread, cheddar cheese, wines, banana, sour cherry and other foodstuffs. Flavour ingredient Octyl acetate, or octyl ethanoate, is an ester that is formed from octanol (octyl alcohol) and acetic acid. It is the basis for artificial orange flavoring. Octyl acetate is found in many foods, some of which are alcoholic beverages, milk and milk products, lemon, and fruits.
CAS Number112-14-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.039 g/LALOGPS
logP4.12ALOGPS
logP3.02ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.69 m³·mol⁻¹ChemAxon
Polarizability21.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H20O2
IUPAC nameoctyl acetate
InChI IdentifierInChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
InChI KeyYLYBTZIQSIBWLI-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCOC(C)=O
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSOctyl acetate, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-a81fd8b1966f2694f866Spectrum
GC-MSOctyl acetate, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-ad8f2fb68399e500c0c0Spectrum
GC-MSOctyl acetate, non-derivatized, GC-MS Spectrumsplash10-06zc-9000000000-06f9431c8788ad124bc0Spectrum
GC-MSOctyl acetate, non-derivatized, GC-MS Spectrumsplash10-00di-0900000000-e264fc6a084c268fd0a9Spectrum
GC-MSOctyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-699c43ddb8113422b57cSpectrum
GC-MSOctyl acetate, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-a81fd8b1966f2694f866Spectrum
GC-MSOctyl acetate, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-ad8f2fb68399e500c0c0Spectrum
GC-MSOctyl acetate, non-derivatized, GC-MS Spectrumsplash10-06zc-9000000000-06f9431c8788ad124bc0Spectrum
GC-MSOctyl acetate, non-derivatized, GC-MS Spectrumsplash10-00di-0900000000-e264fc6a084c268fd0a9Spectrum
GC-MSOctyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-699c43ddb8113422b57cSpectrum
Predicted GC-MSOctyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9100000000-d6b38fed7584c47715bfSpectrum
Predicted GC-MSOctyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-8b1904c66840d99f01492016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-4900000000-acd5372ebeefeda060752016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-6fd144c97864a0a1a09e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-4900000000-963a79288ee88b4a6ea02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-1260e6fabd60560129e92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-4557d26ca4723c7f500e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0c03-9200000000-019772229b70c869bdde2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-57c254fc5265467bf7152021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-47b4dacfa26a0ea90f6d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0adi-4900000000-f3027cda3904aa4858d62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-44b00526d2367622ff352021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-e91e8e12c0746d0bf3322021-09-22View Spectrum
NMRNot Available
ChemSpider ID7872
ChEMBL IDCHEMBL2228456
KEGG Compound IDNot Available
Pubchem Compound ID8164
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38602
CRC / DFC (Dictionary of Food Compounds) IDHJC69-S:LDK97-P
EAFUS ID2784
Dr. Duke IDOCTYL-ACETATE
BIGG IDNot Available
KNApSAcK IDC00035557
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003461
SuperScent IDNot Available
Wikipedia IDOctyl_acetate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
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).