Record Information
Version1.0
Creation date2010-04-08 22:14:39 UTC
Update date2019-11-26 03:17:58 UTC
Primary IDFDB019876
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(±)-3-Octyl acetate
Description(±)-3-Octyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group) (±)-3-Octyl acetate is found, on average, in the highest concentration within orange mints (Mentha aquatica). This could make (±)-3-octyl acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (±)-3-Octyl acetate.
CAS Number50373-56-3
Structure
Thumb
Synonyms
SynonymSource
(±)-3-octyl acetic acidGenerator
FEMA 3583HMDB
Octan-3-yl acetic acidGenerator
(±)-3-Octyl acetatemanual
Predicted Properties
PropertyValueSource
Water Solubility0.084 g/LALOGPS
logP3.91ALOGPS
logP3.07ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.43 m³·mol⁻¹ChemAxon
Polarizability20.95 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H20O2
IUPAC nameoctan-3-yl acetate
InChI IdentifierInChI=1S/C10H20O2/c1-4-6-7-8-10(5-2)12-9(3)11/h10H,4-8H2,1-3H3
InChI KeySTZUZYMKSMSTOU-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(CC)OC(C)=O
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
Classification
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.72%; H 11.70%; O 18.58%DFC
Melting PointNot Available
Boiling PointBp 191-191.5°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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS(R)-3-Octyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-e3f1be8935925204bdc7Spectrum
GC-MS(R)-3-Octyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-e3f1be8935925204bdc7Spectrum
Predicted GC-MS(R)-3-Octyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-9300000000-40947903bcecadf670c5Spectrum
Predicted GC-MS(R)-3-Octyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-d730ea402570072f523aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-4900000000-060c0ffc57e273e9c984Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9100000000-e71343c9b67458ddea52Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-1900000000-05461215452746100cd0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05di-5900000000-471ce00d865c537652f1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0c29-9400000000-b571eca38bf15b03c0cfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fu-9100000000-a9c54d2f15638bcc9b49Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abc-9000000000-e2c746b4076785289412Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-4616467fc0ba73890681Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-7900000000-26da644a397e071ecaceSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-9500000000-d000e78ffa315638691aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-8dc97f621de1cc9e2c11Spectrum
NMRNot Available
ChemSpider ID454668
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID521238
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40167
CRC / DFC (Dictionary of Food Compounds) IDCWC23-K:MDX27-S
EAFUS IDNot Available
Dr. Duke ID1-OCTYL-3-YL-ACETATE
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).