Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:00:44 UTC
Update Date2021-09-26 22:54:44 UTC
HMDB IDHMDB0245968
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Phenoxypropylene di(acetate)
Description1-(acetyloxy)-3-phenoxypropan-2-yl acetate belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a significant number of articles have been published on 1-(acetyloxy)-3-phenoxypropan-2-yl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-phenoxypropylene di(acetate) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Phenoxypropylene di(acetate) is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
1-(Acetyloxy)-3-phenoxypropan-2-yl acetic acidGenerator
3-Phenoxypropylene di(acetic acid)Generator
Chemical FormulaC13H16O5
Average Molecular Weight252.266
Monoisotopic Molecular Weight252.099773615
IUPAC Name1-(acetyloxy)-3-phenoxypropan-2-yl acetate
Traditional Name1-(acetyloxy)-3-phenoxypropan-2-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OCC(COC1=CC=CC=C1)OC(C)=O
InChI Identifier
InChI=1S/C13H16O5/c1-10(14)16-8-13(18-11(2)15)9-17-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3
InChI KeyMFUHTALWGBAVOL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.78ALOGPS
logP1.38ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity63.08 m³·mol⁻¹ChemAxon
Polarizability26.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+152.14330932474
DeepCCS[M-H]-149.78530932474
DeepCCS[M-2H]-184.30530932474
DeepCCS[M+Na]+159.33230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Phenoxypropylene di(acetate)CC(=O)OCC(COC1=CC=CC=C1)OC(C)=O2797.5Standard polar33892256
3-Phenoxypropylene di(acetate)CC(=O)OCC(COC1=CC=CC=C1)OC(C)=O1780.4Standard non polar33892256
3-Phenoxypropylene di(acetate)CC(=O)OCC(COC1=CC=CC=C1)OC(C)=O1788.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phenoxypropylene di(acetate) GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9410000000-a9c989d0b3ef512979b42021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phenoxypropylene di(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 - 3-Phenoxypropylene di(acetate) 10V, Positive-QTOFsplash10-0f7w-8910000000-cddb96fdd3bd6b07c5c82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenoxypropylene di(acetate) 20V, Positive-QTOFsplash10-0536-9700000000-1773e712e23524d143c02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenoxypropylene di(acetate) 40V, Positive-QTOFsplash10-002o-9300000000-727dd628d13c84c8706f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenoxypropylene di(acetate) 10V, Negative-QTOFsplash10-0a4i-9300000000-e1d26e7bd6633c5c4f2b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenoxypropylene di(acetate) 20V, Negative-QTOFsplash10-0006-9000000000-a1ad13e39233252266a22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenoxypropylene di(acetate) 40V, Negative-QTOFsplash10-0006-9000000000-09888a584c75814808b22021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID86386
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95697
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]