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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:35 UTC
Update Date2021-10-13 06:21:07 UTC
HMDB IDHMDB0032070
Secondary Accession Numbers
  • HMDB32070
Metabolite Identification
Common NameIsooctyl acetate
DescriptionIsooctyl acetate, also known as fructurol, 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). Isooctyl acetate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Isooctyl acetate.
Structure
Data?1563862214
Synonyms
ValueSource
1,5-Dimethylhexyl acetateChEBI
1,5-Dimethylhexyl acetic acidGenerator
Isooctyl acetic acidGenerator
2-Propenoic acid, isooctyl ester, homopolymerHMDB
FructurolHMDB
Isooctyl 2-propenoate, homopolymerHMDB
Isooctyl acrylate homopolymerHMDB
Isooctyl acrylate polymerHMDB
Propanoic acid, isooctyl esterHMDB
6-Methyl-2-heptanyl acetic acidHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Name6-methylheptan-2-yl acetate
Traditional Name6-methyl-2-heptanol acetate
CAS Registry NumberNot Available
SMILES
CC(C)CCCC(C)OC(C)=O
InChI Identifier
InChI=1S/C10H20O2/c1-8(2)6-5-7-9(3)12-10(4)11/h8-9H,5-7H2,1-4H3
InChI KeyJNRDWRMJYGDQQE-UHFFFAOYSA-N
Chemical Taxonomy
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 Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point187.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility44.59 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.530 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.084 g/LALOGPS
logP10(3.79) g/LALOGPS
logP10(2.84) g/LChemAxon
logS10(-3.3) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity49.46 m³·mol⁻¹ChemAxon
Polarizability20.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.69731661259
DarkChem[M-H]-138.4831661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isooctyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-ebbb41caa620f4f8bb5a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isooctyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctyl acetate 10V, Positive-QTOFsplash10-00di-1900000000-e4ca47fde79fb4984c7c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctyl acetate 20V, Positive-QTOFsplash10-03di-6900000000-d479618497ef531d056e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctyl acetate 40V, Positive-QTOFsplash10-0c03-9200000000-0a5e5007abf9ee8c193a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctyl acetate 10V, Negative-QTOFsplash10-00fr-1900000000-1dcf3f24c06c470be6142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctyl acetate 20V, Negative-QTOFsplash10-05di-5900000000-4910d58cfbe12615db0e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctyl acetate 40V, Negative-QTOFsplash10-0bt9-9500000000-36d29d1dcb621ac3069b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctyl acetate 10V, Negative-QTOFsplash10-03di-0900000000-ec8ebaf525fb68a03a752021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctyl acetate 20V, Negative-QTOFsplash10-0a4i-9200000000-b26aea86d4befdd5ad7e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-b2eb0c427ce6b5a1a0592021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctyl acetate 10V, Positive-QTOFsplash10-08n9-9400000000-e34d5eae7cc933146da42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctyl acetate 20V, Positive-QTOFsplash10-052f-9000000000-63a26fdddc90e3db8cdd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-ac36d6213fd997aa95bf2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008780
KNApSAcK IDNot Available
Chemspider ID45359
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound50006
PDB IDNot Available
ChEBI ID87332
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1437241
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .