3-(2,4-Dimethoxyphenyl)-2-butenoic acid
Basic information
- CAS
7706-67-4- Standard SMILES
COc1ccc(C(C)=CC(=O)O)c(OC)c1- InChIKey
VNLOISSPTMDCIF-UHFFFAOYSA-N- Molecular formula
- C12H14O4
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.08920892
Names & identifiers
- Preferred name
- 3-(2,4-Dimethoxyphenyl)-2-butenoic acid
- IUPAC
- 3-(2,4-dimethoxyphenyl)but-2-enoic acid
- English name
- Dimecrotic acid
- Molecular formula
- C12H14O4
- Molecular weight
- 222.24
Names & synonyms
3-(2,4-Dimethoxyphenyl)-2-butenoic acidRefChem:490077orb3181772SCHEMBL9445631AKOS030239791D5047NS00037878DimecroticDimecrotic acid2,4-Dimethoxy-β2,4-Dimethoxy-2-methylcinnamic Acid2,4-Dimethoxy-β-methylcinnamic Acid2,4-Dimethoxy-b-methylcinnamic Acid
Show more names
2,4-Dimethoxy-beta-methylcinnamic acid2-Butenoic acid, 3-(2,4-dimethoxyphenyl)-(E)-3-(2,4-Dimethoxyphenyl)but-2-enoic acid
Database identifiers
- CAS
7706-67-4- PubChem CID
- 33270
- DTXSID
DTXSID1057826
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 272
Physicochemical properties
- Melting point
- 149 ° · 149°
- Boiling point
- 381.2 · 381.2±27.0 °C(Predicted)
- Density
- 1.152 · 1.152±0.06 g/cm3(Predicted)
- storage temp.
- 4 °C, · 4°C, Inert atmosphere
- solubility
- Chloroform (Slightly), DMSO (Slightly, Sonicated)
- form
- Solid
- pka
- 4.86 · 4.86±0.13(Predicted)
- color
- White to Off-White
- Merck
- 14 · 14,3203
- FDA UNII
- 46 Y1C0ZR2 · R46Y1C0ZR2
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- HS Code
- 2918.99 · 2918.99.3000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2918.99.3000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Additional notes
DefinitionChEBI: Dimecrotic acid is a member of cinnamic acids.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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