Basic information
- Standard SMILES
O=Cc1ccoc1- InChIKey
AZVSIHIBYRHSLB-UHFFFAOYSA-N- Molecular formula
- C5H4O2
- Average molar mass
- 96.08 g/mol
- Monoisotopic mass
- 96.02112937
Overview
3-furaldehyde is an aldehyde that is furan substituted by a formyl group at position 3. It has a role as a metabolite. It is an aldehyde and a member of furans. It derives from a hydride of a furan.
Names & identifiers
- Preferred name
- 3-Furaldehyde
- IUPAC
- furan-3-carbaldehyde
- English name
- 3-Furaldehyde
- Molecular formula
- C5H4O2
- Molecular weight
- 96.08
Names & synonyms
3-Furaldehydefuran-3-carbaldehyde3-FurancarboxaldehydeFuran-3-carboxaldehyde3-Formylfuran3-furfural3-furancarbaldehydeUNII-POB632X444CHEBI:87609POB632X444DTXSID401980763furancarboxaldehyde
Show more names
3FCHOSKL0743-FalfuralBETA-FURFURAL3-Formylofuran
RefChem:93992DTXCID70120567629-448-0AZVSIHIBYRHSLB-UHFFFAOYSA-NInChI=1/C5H4O2/c6-3-5-1-2-7-4-5/h1-4UN1199498-60-2MFCD00010424
Database identifiers
- CAS
498-60-2- PubChem CID
- 10351
- DTXSID
DTXSID40198076- ChEMBL
CHEMBL2228160- ChEBI
CHEBI:87609- UNII
- POB632X444
- EC Number
- 629-448-0
- Nikkaji
- J95.449G
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 30.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 70.5
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aldehydes
SpringerMaterials PropertiesChemical shift
LogP0.51
Vapor Pressure5.33 [mmHg]
Physical DescriptionYellow or brown liquid with an almond-like odor; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 148 · 148-149.5 °C
- Boiling point
- 144 °C/732 · 144 °C/732 mmHg (lit.)
- Density
- 1.111 g/mL · 1.111 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.493(lit.)
- Flash point
- 119 °F · 119 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Soluble), Ethyl Acetate (Slightly)
- form
- Liquid
- color
- Clear yellow to brown
- biological source
- synthetic
- Water Solubility
- Soluble in water, benzene, chloroform, alcohol and ether.
- Sensitive
- Air & Light Sensitive
- BRN
- 105852 · 105852
- Stability
- Light Sensitive
- Major Application
- flavors and fragrances
- InChI
- 1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H
- InChIKey
- AZVSIHIBYRHSLB-UHFFFAOYSA-N
- SMILES
- O=Cc1ccoc1
- LogP
- 0.51 · 0.510
- CAS DataBase Reference
- 498 · 498-60-2(CAS DataBase Reference)
- FDA UNII
- 632 X444 · POB632X444
- NIST Chemistry Reference
- 3 · 3-Furaldehyde(498-60-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 226 · H226-H315-H319-H335
- Precautionary statements
- 210 · P210-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,F,T
- Risk Statements
- 10 · 10-36/37/38-23/25-21
- Safety Statements
- 26 · 26-36-45-36/37-16-3
- RIDADR
- 1989 · UN 1989 3/PG 3
- WGK Germany
- 3 · 3
- F
- 8 · 8-10
- Hazard Note
- Flammable/Harmful
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 2932190090 · 2932190090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- Limited Quantities
- 100 ml · 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information3-Furancarboxaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; Highly toxic by ingestion and inhalation; [Alfa Aesar MSDS] See Furfural.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- F
- 8-10
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1989 3/PG 3
- hs_code
- 2932190090
- risk_code
- 10-36/37/38-23/25-21
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi,F,T
- hazard_note
- Flammable/Harmful
- safety_code
- 26-36-45-36/37-16-3
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H226-H315-H319-H335
- Limited Quantities
- 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- Precautionary statements
- P210-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3-Furaldehyde is a volatile compound of honey of various floral origin. It is used to produce N-furan-3-ylmethylene-N'-pyridin-2-yl-hydrazine by reaction with 2-hydrazino-pyridine. It is also used as a solvent.
General Description3-Furancarboxaldehyde undergoes photochemical reaction with benzaldehyde to yield oxetane derivatives.
Preparation methods
Preparationsynthesis of 3-furaldehyde: dissolve 3-furanmethanol (12.0g,0.12mol,1.0eq) in tetrahydrofuran (500ml), add manganese dioxide (156.4g,1.2mol,10.0eq), stir for 18 hours at room temperature, tlc showed that the reaction was completed. the product (9.0g crude) was obtained by filtration and the filtrate was concentrated.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 3-furaldehyde is an aldehyde that is furan substituted by a formyl group at position 3. It has a role as a metabolite. It is a member of furans and an aldehyde. It derives from a hydride of a furan.
Related reactions
195 records
Linked notes
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