Basic information
- CAS
73839-65-3- Standard SMILES
COc1cc(C2=C(C(C)=O)C(=O)OC2)ccc1O- InChIKey
ULTWKORORDEMCL-UHFFFAOYSA-N- Molecular formula
- C13H12O5
- Average molar mass
- 248.23 g/mol
- Monoisotopic mass
- 248.06847348
Names & identifiers
- Preferred name
- 2(5H)-Furanone, 3-acetyl-4-(4-hydroxy-3-methoxyphenyl)-
- IUPAC
- 4-acetyl-3-(4-hydroxy-3-methoxyphenyl)-2H-furan-5-one
- English name
- 3-Acetyl-4-(4-hydroxy-3-methoxyphenyl)-2(5H)-furanone
- Molecular formula
- C13H12O5
- Molecular weight
- 248.23
Names & synonyms
73839-65-32(5H)-FURANONE, 3-ACETYL-4-(4-HYDROXY-3-METHOXYPHENYL)-3-Acetyl-4-(4-hydroxy-3-methoxyphenyl)-2(5H)-furanoneNSC 526468BRN 1249727DTXSID402243645-18-04-00410 (Beilstein Handbook Reference)alpha-Acetyl-4-hydroxy-beta-(hydroxymethyl)-3-methoxy-cinnamic acid gamma-lactoneRefChem:80480DTXCID40146855635-274-63-Acetyl-4-(4-hydroxy-3-methoxyphenyl)furan-2(5H)-one
Show more names
3-acetyl-4-(4-hydroxy-3-methoxy-phenyl)-5H-furan-2-oneALPHA-ACETYL-4-HYDROXY-BETA-(HYDROXYMETHYL)-3-METHOXYCINNAMIC ACID GAMMA-LACTONE
NSC526468SCHEMBL30365910AKOS024323123NSC-526468WLN: T5OV EHJ CV1 DR DQ CO1.alpha.-Acetyl-4-hydroxy-.beta.-(hydroxymethyl)-3-methoxy-cinnamic acid .gamma.-lactoneCinnamic acid, alpha-acetyl-4-hydroxy-beta-(hydroxymethyl)-3-methoxy-,gamma-lactone
Database identifiers
- CAS
73839-65-3
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 398
Physicochemical properties
- Melting point
- 157 · 157-159 °C(Solv: methanol (67-56-1))
- Boiling point
- 521.9 · 521.9±50.0 °C(Predicted)
- Density
- 1.353 · 1.353±0.06 g/cm3(Predicted)
- pka
- 10.06 · 10.06±0.35(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers1 total
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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