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Record Information
Version1.0
Creation Date2016-05-19 01:34:29 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004092
Identification
Common NameFurfural
ClassSmall Molecule
DescriptionAn aldehyde that is furan with the hydrogen at position 2 substituted by a formyl group.
Contaminant Sources
  • Clean Air Act Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HMDB Contaminants - Urine
  • HPV EPA Chemicals
  • IARC Carcinogens Group 3
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
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 Mass96.084 g/mol
Monoisotopic Mass96.021 g/mol
CAS Registry Number98-01-1
IUPAC Namefuran-2-carbaldehyde
Traditional Namebran oil
SMILESO=CC1=CC=CO1
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility15.4 g/LALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0002-9000000000-6a50101e12b2852abfe7View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-316042e81451a85c85c7View in MoNA
GC-MSGC-MS Spectrum - CI-Bsplash10-0002-9000000000-c11251a363a8758eff6fView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-34f068d9c1909d5f383cView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-000b-9000000000-0ba2bcde82e913fd4d05View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-316042e81451a85c85c7View in MoNA
GC-MSGC-MS Spectrum - CI-Bsplash10-0002-9000000000-c11251a363a8758eff6fView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-34f068d9c1909d5f383cView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-000b-9000000000-0ba2bcde82e913fd4d05View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 6V, positivesplash10-0002-9000000000-34878f09e7d18412233fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 8V, positivesplash10-0002-9000000000-bb81928ea0c2d7f88664View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 10V, positivesplash10-0002-9000000000-90b37a6cd63355b3a713View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 12V, positivesplash10-00kb-9000000000-317bc9f8152533afdd52View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 14V, positivesplash10-00kb-9000000000-a11f00c420760e9640e0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 16V, positivesplash10-014m-9000000000-52b42b52d2b2e640a495View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 18V, positivesplash10-014m-9000000000-b52b7726258822afc225View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-51503229d4632a8e7416View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-6ae7dc2ce8bff7c66af8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-9000000000-37485ba5d1e4b146d772View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-a1565672c6279cb40dc9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-d2ca5fa431fe1ddfe8d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-66f1badd4a3cbb2a48c3View in MoNA
MSMass Spectrum (Electron Ionization)splash10-000b-9000000000-cd9428558cbd2156d088View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032914
FooDB IDFDB004219
Phenol Explorer IDNot Available
KNApSAcK IDC00030331
BiGG IDNot Available
BioCyc IDCPD0-2357
METLIN IDNot Available
PDB IDFU2
Wikipedia LinkFurfural
Chemspider ID13863629
ChEBI ID34768
PubChem Compound ID7362
Kegg Compound IDC14279
YMDB IDYMDB01459
ECMDB IDM2MDB005808
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17439666
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21925629
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22081946
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22133603
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22213717
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=22277539
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=22315196
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=22504824
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=22512171
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=22592554
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=22639140
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=22648683
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=22703600
14. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.