Showing Compound Card for Furfural (CDB000609)

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Record Information
Version1.0
Created at2020-03-19 00:46:29 UTC
Updated at2020-11-18 16:35:20 UTC
CannabisDB IDCDB000609
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameFurfural
DescriptionFurfural, also known as 2-furaldehyde or 2-furyl-methanal, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. It is an aldehyde that is furan with the hydrogen at position 2 substituted by a formyl group. It is a colorless liquid, although commercial samples are often brown. It is a product of the dehydration of sugars, as occur in a variety of agricultural by-products, including corncobs, oat, wheat bran, and sawdust. Furfural was first isolated in 1821 by the German chemist Johann Wolfgang Döbereiner, who produced a small sample as a by-product of formic acid synthesis. Furfural dissolves readily in most polar organic solvents, but it is only slightly soluble in either water or alkanes. Furfural has also been detected as a volatile component in cannabis plant samples (PMID: 26657499 ). Furfural is a constituent of cannabis smoke and is volatilized during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-FormylfuranChEBI
2-FuraldehydeChEBI
2-FuranaldehydeChEBI
2-FurancarbonalChEBI
2-Furyl-methanalChEBI
2-FurylcarboxaldehydeChEBI
FuraldehydeChEBI
2-Formyl furanHMDB
2-FormylofuranHMDB
2-Furaldehyde, 8ciHMDB
2-FurancarboxyaldehydeHMDB
2-FurfuralHMDB
2-FurfuraldehydeHMDB
2-FurylaldehydeHMDB
2-Furylaldehyde xypropaneHMDB
2-FurylmethanalHMDB
a-FurfuraldehydeHMDB
a-FuroleHMDB
alpha-FurfuraldehydeHMDB
alpha-FuroleHMDB
FEMA 2489HMDB
FuralHMDB
FuraleHMDB
Furan-2-aldehydeHMDB
Furan-2-carbaldehydeHMDB
Furan-2-carboxaldehydeHMDB
FurancarbonalHMDB
FurfuralHMDB
FurfuraldehydeHMDB
FurfuraleHMDB
FurfuraluHMDB
FurfurolHMDB
FurfuroleHMDB
FurfurylaldehydeHMDB
FurolHMDB
FuroleHMDB
Furyl-methanalHMDB
2-FurancarboxaldehydeChEBI
Chemical FormulaC5H4O2
Average Molecular Weight96.08
Monoisotopic Molecular Weight96.0211
IUPAC Namefuran-2-carbaldehyde
Traditional Namebran oil
CAS Registry Number98-01-1
SMILES
O=CC1=CC=CO1
InChI Identifier
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
InChI KeyHYBBIBNJHNGZAN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-aldehydes
Alternative Parents
Substituents
  • Aryl-aldehyde
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point-37 °CNot Available
Boiling Point162 °CWikipedia
Water Solubility74.1 mg/mL at 25 °CNot Available
logP0.41Not Available
Predicted Properties
PropertyValueSource
logP0.43ALOGPS
logP0.75ChemAxon
logS-0.79ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.03 m³·mol⁻¹ChemAxon
Polarizability8.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-000b-9000000000-cd9428558cbd2156d0882015-03-01View Spectrum
GC-MSFurfural, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-316042e81451a85c85c7Spectrum
GC-MSFurfural, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-c11251a363a8758eff6fSpectrum
GC-MSFurfural, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-34f068d9c1909d5f383cSpectrum
GC-MSFurfural, non-derivatized, GC-MS Spectrumsplash10-000b-9000000000-0ba2bcde82e913fd4d05Spectrum
GC-MSFurfural, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-316042e81451a85c85c7Spectrum
GC-MSFurfural, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-c11251a363a8758eff6fSpectrum
GC-MSFurfural, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-34f068d9c1909d5f383cSpectrum
GC-MSFurfural, non-derivatized, GC-MS Spectrumsplash10-000b-9000000000-0ba2bcde82e913fd4d05Spectrum
Predicted GC-MSFurfural, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9000000000-6a50101e12b2852abfe7Spectrum
Predicted GC-MSFurfural, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - QqQ 6V, positivesplash10-0002-9000000000-34878f09e7d18412233f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 8V, positivesplash10-0002-9000000000-bb81928ea0c2d7f886642020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 10V, positivesplash10-0002-9000000000-90b37a6cd63355b3a7132020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 12V, positivesplash10-00kb-9000000000-317bc9f8152533afdd522020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 14V, positivesplash10-00kb-9000000000-a11f00c420760e9640e02020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 16V, positivesplash10-014m-9000000000-52b42b52d2b2e640a4952020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 18V, positivesplash10-014m-9000000000-b52b7726258822afc2252020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-51503229d4632a8e74162016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-6ae7dc2ce8bff7c66af82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-9000000000-37485ba5d1e4b146d7722016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-a1565672c6279cb40dc92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-d2ca5fa431fe1ddfe8d82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-66f1badd4a3cbb2a48c32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014l-9000000000-bffafd7e090b1e7ae0062021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ku-9000000000-f03c5ae1ad84267c52242021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-5bff23ef9581cf8080202021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-aa96dfa89323c18d10ff2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-df6e1dec3ae5478c74e22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-9000000000-02cbdb4362802babbaba2021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0032914
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004219
KNApSAcK IDC00030331
Chemspider ID13863629
KEGG Compound IDC14279
BioCyc IDCPD0-2357
BiGG IDNot Available
Wikipedia LinkFurfural
METLIN IDNot Available
PubChem Compound7362
PDB IDFU2
ChEBI ID34768
References
General References
  1. Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]