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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:35 UTC
Update Date2023-02-21 17:20:37 UTC
HMDB IDHMDB0031480
Secondary Accession Numbers
  • HMDB31480
Metabolite Identification
Common NameHeptyl acetate
DescriptionHeptyl 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). Heptyl acetate is an apricot, fresh, and fruit tasting compound. Heptyl acetate is found, on average, in the highest concentration within red wine. Heptyl acetate has also been detected, but not quantified in, several different foods, such as citrus, herbs and spices, pears (Pyrus communis), alcoholic beverages, and muskmelons (Cucumis melo). This could make heptyl acetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Heptyl acetate.
Structure
Data?1677000037
Synonyms
ValueSource
Heptyl acetic acidGenerator
1-Heptyl acetateHMDB
Acetate C-7HMDB
Acetate C7HMDB
Acetic acid N-heptyl esterHMDB
Acetic acid, heptyl esterHMDB
FEMA 2547HMDB
Heptanol acetateHMDB
Heptanyl acetateHMDB
Heptyl ethanoateHMDB
N-Heptyl acetateHMDB
N-Heptyl ethanoateHMDB
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Nameheptyl acetate
Traditional Nameheptyl acetate
CAS Registry Number112-06-1
SMILES
CCCCCCCOC(C)=O
InChI Identifier
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3
InChI KeyZCZSIDMEHXZRLG-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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-50 °CNot Available
Boiling Point192.00 to 193.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility101.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.333 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP3.58ALOGPS
logP2.58ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity45.09 m³·mol⁻¹ChemAxon
Polarizability19.54 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.38531661259
DarkChem[M-H]-134.49731661259
DeepCCS[M+H]+144.25330932474
DeepCCS[M-H]-141.30830932474
DeepCCS[M-2H]-178.2730932474
DeepCCS[M+Na]+153.26430932474
AllCCS[M+H]+139.532859911
AllCCS[M+H-H2O]+135.532859911
AllCCS[M+NH4]+143.132859911
AllCCS[M+Na]+144.232859911
AllCCS[M-H]-141.232859911
AllCCS[M+Na-2H]-143.232859911
AllCCS[M+HCOO]-145.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Heptyl acetateCCCCCCCOC(C)=O1378.0Standard polar33892256
Heptyl acetateCCCCCCCOC(C)=O1117.2Standard non polar33892256
Heptyl acetateCCCCCCCOC(C)=O1135.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Heptyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-853410267495be366ea22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-f1ad3b37065aca66bd652017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-3768aad8cf9bcfef7e172017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-853410267495be366ea22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-f1ad3b37065aca66bd652018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-3768aad8cf9bcfef7e172018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-3031befea55c679f3b9b2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptyl 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 - Heptyl acetate 10V, Positive-QTOFsplash10-0a4i-4900000000-4c506508fb194b3f8fba2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl acetate 20V, Positive-QTOFsplash10-0002-9200000000-b6cab4764269f63e7dfb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl acetate 40V, Positive-QTOFsplash10-052f-9000000000-7295cedbcc8be8b8e3472015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl acetate 10V, Negative-QTOFsplash10-0a4i-5900000000-53fd69ade6d5cab88c002015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-f1a4a590bc77d99d27e22015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-34670cf673aa57b8e3842015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl acetate 10V, Negative-QTOFsplash10-0a4i-8900000000-efa0c7282bc2978c44a92021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-751c810ced394961db302021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl acetate 10V, Positive-QTOFsplash10-0a4i-9000000000-6bbab6cc1e093badd2172021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl acetate 20V, Positive-QTOFsplash10-052f-9000000000-2e1e260625ceb4eef1172021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-46c4f9636a0504eabce12021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB008054
KNApSAcK IDNot Available
Chemspider ID7867
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHeptyl acetate
METLIN IDNot Available
PubChem Compound8159
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003731
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.. .