Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110692
Identification
Name: octanal
Description:A saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid).
Structure
Thumb
Synonyms:
  • 1-Octaldehyde
  • 1-Octylaldehyde
  • 1-Caprylaldehyde
  • 1-caprylaldehyde
  • 1-octylaldehyde
  • 1-octaldehyde
  • 1-octanal
  • n-octanal
Chemical Formula: C8H16O
Average Molecular Weight: 128.21
Monoisotopic Molecular Weight: 128.1201151357
InChI Key: NUJGJRNETVAIRJ-UHFFFAOYSA-N
InChI: InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
CAS number: 124-13-0
IUPAC Name:octanal
Traditional IUPAC Name: octanal
SMILES:CCCCCCC[CH]=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic oxygen compounds
Sub ClassOrganooxygen compounds
Direct Parent Medium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Liquid
Charge:0
Melting point: -23 °C
Experimental Properties:
PropertyValueReference
Melting Point-23 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.56 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.29 mg/mLALOGPS
logP3.19ALOGPS
logP2.54ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)15.56ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity39.35 m3·mol-1ChemAxon
Polarizability16.45 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways: Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-052f-9000000000-afbedb8b18342773ec25View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-052f-9000000000-5116ccc02f51ccb0e86aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HP 5970) , Positivesplash10-052f-9000000000-e20fdcbb6710ee07f303View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-000x-9000000000-70ec440a61fb95915131View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-e4de633fb7345cb25ac3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-9600000000-ffa4810bd6f0997adbe2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-0663d075e83465e0b94aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-54dee15774147b509eeeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3900000000-0c41e22b27b06ecc562dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-7cb58e4c39970a374f81View in MoNA
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-23d54ae7b45c372a7325View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
2D NMR[1H,13C] 2D NMR SpectrumNot Available
References
References:
  • Song MK, Lee HS, Choi HS, Shin CY, Kim YJ, Park YK, Ryu JC (2014)Octanal-induced inflammatory responses in cells relevant for lung toxicity: expression and release of cytokines in A549 human alveolar cells. Human & experimental toxicology 33, Pubmed: 24130214
  • Sansone-Land A, Takeoka GR, Shoemaker CF (2014)Volatile constituents of commercial imported and domestic black-ripe table olives (Olea europaea). Food chemistry 149, Pubmed: 24295708
  • Mathure SV, Jawali N, Thengane RJ, Nadaf AB (2014)Comparative quantitative analysis of headspace volatiles and their association with BADH2 marker in non-basmati scented, basmati and non-scented rice (Oryza sativa L.) cultivars of India. Food chemistry 142, Pubmed: 24001856
Synthesis Reference: Yokoyama, Toshiharu; Matsuyama, Naoko; Maki, Takao. Preparation of aldehydes. Jpn. Kokai Tokkyo Koho (1992), 6 pp.
Material Safety Data Sheet (MSDS) Download (PDF)
External Links:
ResourceLink
CAS124-13-0
ChEBI17935
ChemSpider441
HMDBHMDB01140
KEGGC01545
LIPID MAPSLMFA06000028
MetaboLightsMTBLC17935
PubChem454