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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:23 UTC
Update Date2022-03-07 02:52:13 UTC
HMDB IDHMDB0029599
Secondary Accession Numbers
  • HMDB29599
Metabolite Identification
Common NameGlutaral
DescriptionGlutaral is used as an antimicrobial agent in sugar mills and as a fixing agent in the immobilisation of glucose isomerase enzyme preparations for use in the manufacture of high fructose corn syrup. It is a polymerized isomer of glutaraldehyde known as polycycloglutaracetal used as a fertilizer for aquatic plants. It is claimed that it provides a bioavailable source of carbon for higher plants that is not available to algae. Though not marketed as such due to federal regulations, the biocidal effect of glutaraldehyde kills most algae at concentrations of 0.5 - 5.0 ppm. These levels are not harmful to most aquatic fauna and flora. Adverse reactions have been observed by some aquarists at these concentrations in some aquatic mosses, liverworts, and vascular plants. Glutaraldehyde is a colorless liquid with a pungent odor used to disinfect medical and dental equipment. It is also used for industrial water treatment and as a chemical preservative. Glutaraldehyde is an oily liquid at room temperature (density 1.06 g/mL), and miscible with water, alcohol, and benzene. It is used as a tissue fixative in electron microscopy. It is also employed as an embalming fluid, is a component of leather tanning solutions, and occurs as an intermediate in the production of certain industrial chemicals. Glutaraldehyde is frequently used in biochemistry applications as an amine-reactive homobifunctional crosslinker. The oligomeric state of proteins can be examined through this application. However, it is toxic, causing severe eye, nose, throat and lung irritation, along with headaches, drowsiness and dizziness. It is a main source of occupational asthma among health care providers
Structure
Data?1582753440
Synonyms
ValueSource
1,3-DiformylpropaneChEBI
1,5-PentanedialChEBI
1,5-PentanedioneChEBI
GlutaralumChEBI
GlutardialdehydeChEBI
Glutaric acid dialdehydeChEBI
Glutaric dialdehydeChEBI
PENTANEDIALChEBI
GlutaraldehydeKegg
SonacideKegg
Sterihyde LKegg
Glutarate dialdehydeGenerator
1,3-Diformyl propaneHMDB
Aldehyd glutarowyHMDB
AldesanHMDB
AldesenHMDB
AlhydexHMDB
AqucarHMDB
Bactron K31HMDB
CidexHMDB
Cidex 7HMDB
Coldcide-25 microbiocideHMDB
DioxopentaneHMDB
DiswartHMDB
GludesinHMDB
GlutacleanHMDB
Glutaral(usan)HMDB
Glutaral, inn, usanHMDB
GlutaraldehydHMDB
GLUTARALDEHYDE, 25% solnHMDB
Glutarex 28HMDB
Glutaric aldehydeHMDB
GlutarolHMDB
Glutarol-1,5-pentanedialHMDB
GluteraldehydeHMDB
GluturalHMDB
HospexHMDB
NovarucaHMDB
Pentane-1,5-dialHMDB
Pentanedial, homopolymerHMDB
Poly(glutaraldehyde)HMDB
PolyglutaraldehydeHMDB
Potentiated acid glutaraldehydeHMDB
Protectol gda, GT 50HMDB
PTDHMDB
Relugan GTHMDB
Relugan GT 50HMDB
Relugan GTWHMDB
SporicidinHMDB
SterihydeHMDB
UcarcideHMDB
Ucarcide 225HMDB
Ucarcide 250HMDB
UcarsetHMDB
Veruca-sepHMDB
VerucasepHMDB
VirsalHMDB
Bode brand OF glutaralHMDB
Cahill may roberts brand OF glutaralHMDB
Ecolab brand OF glutaralHMDB
Johnson and johnson brand OF glutaralHMDB
SekumaticHMDB
Dermatech brand OF glutaralHMDB
Bioglan brand OF glutaralHMDB
Dermal brand OF glutaralHMDB
KorsolexHMDB
GlutaralChEBI
Chemical FormulaC5H8O2
Average Molecular Weight100.1158
Monoisotopic Molecular Weight100.0524295
IUPAC Namepentanedial
Traditional Nameglutaraldehyde
CAS Registry Number111-30-8
SMILES
O=CCCCC=O
InChI Identifier
InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2
InChI KeySXRSQZLOMIGNAQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-14 °CNot Available
Boiling Point188.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility167200 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.180 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility64 g/LALOGPS
logP0.93ALOGPS
logP-0.27ChemAxon
logS-0.19ALOGPS
pKa (Strongest Acidic)16.71ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity26.29 m³·mol⁻¹ChemAxon
Polarizability10.33 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]+120.47431661259
DarkChem[M-H]-115.83531661259
DeepCCS[M+H]+128.04630932474
DeepCCS[M-H]-126.12130932474
DeepCCS[M-2H]-161.48930932474
DeepCCS[M+Na]+136.01630932474
AllCCS[M+H]+125.132859911
AllCCS[M+H-H2O]+120.832859911
AllCCS[M+NH4]+129.132859911
AllCCS[M+Na]+130.332859911
AllCCS[M-H]-126.932859911
AllCCS[M+Na-2H]-130.632859911
AllCCS[M+HCOO]-134.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GlutaralO=CCCCC=O1567.8Standard polar33892256
GlutaralO=CCCCC=O817.4Standard non polar33892256
GlutaralO=CCCCC=O888.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glutaral,1TMS,isomer #1C[Si](C)(C)OC=CCCC=O1103.7Semi standard non polar33892256
Glutaral,1TMS,isomer #1C[Si](C)(C)OC=CCCC=O1063.8Standard non polar33892256
Glutaral,2TMS,isomer #1C[Si](C)(C)OC=CCC=CO[Si](C)(C)C1308.3Semi standard non polar33892256
Glutaral,2TMS,isomer #1C[Si](C)(C)OC=CCC=CO[Si](C)(C)C1268.8Standard non polar33892256
Glutaral,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCC=O1337.0Semi standard non polar33892256
Glutaral,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCC=O1305.1Standard non polar33892256
Glutaral,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCC=CO[Si](C)(C)C(C)(C)C1719.7Semi standard non polar33892256
Glutaral,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCC=CO[Si](C)(C)C(C)(C)C1691.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Glutaral EI-B (Non-derivatized)splash10-0006-9000000000-0a4ee2dd9336555924502017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glutaral GC-EI-TOF (Non-derivatized)splash10-01ri-9700000000-f57095cd51cc37e0d7a32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glutaral GC-EI-TOF (Non-derivatized)splash10-000i-9500000000-dd92f21c1ce5119db5102017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glutaral GC-EI-TOF (Non-derivatized)splash10-000i-9300000000-76b0fc068fee42644fc22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glutaral GC-EI-TOF (Non-derivatized)splash10-000j-9800000000-94fe793f87572c27bb9a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glutaral EI-B (Non-derivatized)splash10-0006-9000000000-0a4ee2dd9336555924502018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glutaral GC-EI-TOF (Non-derivatized)splash10-01ri-9700000000-f57095cd51cc37e0d7a32018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glutaral GC-EI-TOF (Non-derivatized)splash10-000i-9500000000-dd92f21c1ce5119db5102018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glutaral GC-EI-TOF (Non-derivatized)splash10-000i-9300000000-76b0fc068fee42644fc22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glutaral GC-EI-TOF (Non-derivatized)splash10-000j-9800000000-94fe793f87572c27bb9a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glutaral GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ki6-9100000000-cfa97d859341d5a8a98c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glutaral GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-c4b5ba9226999878f5b62014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutaral 10V, Positive-QTOFsplash10-0udi-3900000000-bc108f2306fdca4e03822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutaral 20V, Positive-QTOFsplash10-0udi-9600000000-60975f1f307715d9b0d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutaral 40V, Positive-QTOFsplash10-052f-9000000000-3412a4cfb16ff54d74e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutaral 10V, Negative-QTOFsplash10-0002-9000000000-81901fd58364994a58752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutaral 20V, Negative-QTOFsplash10-0002-9000000000-7ff4a53524c469d839d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutaral 40V, Negative-QTOFsplash10-0006-9000000000-5385f2190cb9325cbf482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutaral 10V, Negative-QTOFsplash10-052b-9000000000-01268815ce26388873d12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutaral 20V, Negative-QTOFsplash10-00e9-9000000000-bb0306a62f19380894262021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutaral 40V, Negative-QTOFsplash10-0006-9000000000-888cc9796657744c62a92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutaral 10V, Positive-QTOFsplash10-0a4i-9000000000-5a379556e2dd729948e12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutaral 20V, Positive-QTOFsplash10-0a4l-9000000000-106ecb37822a8cbb59a82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutaral 40V, Positive-QTOFsplash10-0aor-9000000000-382f529883be84d597402021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDDB03266
Phenol Explorer Compound IDNot Available
FooDB IDFDB000763
KNApSAcK IDNot Available
Chemspider ID3365
KEGG Compound IDC12518
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGlutaraldehyde
METLIN IDNot Available
PubChem Compound3485
PDB IDPTD
ChEBI ID64276
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1097231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hayama T: [Pharmacological approach to control American foulbrood of honeybees]. Nihon Yakurigaku Zasshi. 1997 Oct;110(4):183-93. [PubMed:9396023 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .