Furfuralacetone
Basic information
- CAS
108811-61-6- Standard SMILES
CC(=O)/C=C/c1ccco1- InChIKey
GBKGJMYPQZODMI-SNAWJCMRSA-N- Molecular formula
- C8H8O2
- Average molar mass
- 136.15 g/mol
- Monoisotopic mass
- 136.05242949
Overview
See also: Furfurylideneacetone (annotation moved to).
Names & identifiers
- Preferred name
- Furfuralacetone
- IUPAC
- (E)-4-(furan-2-yl)but-3-en-2-one
- English name
- 4-(2-Furyl)-3-buten-2-one 95% cis and&
- Molecular formula
- C8H8O2
- Molecular weight
- 136.15
Names & synonyms
4-(furan-2-yl)but-3-en-2-one(E)-4-(furan-2-yl)but-3-en-2-oneFURFURALACETONE41438-24-8Furfuryl acetone(E)-4-(2-Furanyl)-3-butene-2-oneNSC 2065NSC-2065EINECS 210-774-3MFCD000395663-Butene-2-one, 4-(2-furanyl)-AI3-05777
Show more names
(Z)-4-(furan-2-yl)but-3-en-2-one3-Buten-2-one, 4-(2-furanyl)-, (3Z)-4-(2-Furyl)-3-buten-2-one 95% cis and&3-Buten-2-one, 4-(2-furanyl)-, (3Z)- (9CI)4-(2-furyl)-3-buten-2-one, predominantly cisJR-6708, (E)-4-(Furan-2-yl)but-3-en-2-one, 97%4-(2-Furyl)-3-buten-2-one, predominantly cis 95%4-(2-FURYL)-3-BUTEN-2-ONE, 95%, PREDOMIN ANTLY CIS4-(2-Furyl)-3-buten-2-one, predominantly cis
NSC2065108811-61-6NSC-6104NSC643044(E)-4-(2-furyl)but-3-en-2-one(3E)-4-(2-furyl)but-3-en-2-oneNCGC00248709-01(3E)-4-(2-Furyl)-3-buten-2-one #
Database identifiers
- CAS
108811-61-6、623-15-4- PubChem CID
- 735940
- ChEMBL
CHEMBL105424- UNII
- 0W86Y87AUR
- EC Number
- 663-450-2
- Nikkaji
- J236.520K、J95.450K
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 30.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 149
Experimental & physicochemical properties
SpringerMaterials PropertiesSound absorption
Physicochemical properties
- Melting point
- 34 · 34-41 °C(lit.)
- Boiling point
- 227.2 · 227.2±15.0 °C(Predicted)
- Density
- 1.073 · 1.073±0.06 g/cm3(Predicted)
- refractive index
- 20 · n20/D 1.565(lit.)
- Flash point
- 220 °F · 220 °F
- form
- solid
- InChI
- 1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4-
- InChIKey
- GBKGJMYPQZODMI-PLNGDYQASA-N
- SMILES
- CC(=O)\C=C/c1ccco1
- LogP
- 1.794 · 1.794 (est)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- rtecs
- EM9939000
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302+H312+H332
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P501-P261-P270-P271-P264-P280-P363-P301+P312+P330-P302+P352+P312-P304+P340+P312
Chemistry & industry
Applications
Uses4-(2-Furyl)-3-buten-2-one participates in base catalyzed aldol condensation of furfurals with acetone or propanal. It also participates in aldol-condensation and hydrogenation reactions of synthetic bio-oils at 100°C and 400 psi in a biphasic system of decalin/water.
General Description4-(2-Furyl)-3-buten-2-one participates in base catalyzed aldol condensation of furfurals with acetone or propanal. It also participates in aldol-condensation and hydrogenation reactions of synthetic bio-oils at 100°C and 400 psi in a biphasic system of decalin/water.
Additional notes
DefinitionChEBI: 4-(2-Furanyl)-3-buten-2-one is a heteroarene.
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Compound notes
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