Basic information
- CAS
31914-19-9- Standard SMILES
COc1cc(OC)c(C(=O)CCC(=O)O)cc1OC- InChIKey
MCVJECHMYXGLIU-UHFFFAOYSA-N- Molecular formula
- C13H16O6
- Average molar mass
- 268.26 g/mol
- Monoisotopic mass
- 268.09468823
Names & identifiers
- Preferred name
- 4-Oxo-4-(2,4,5-trimethoxyphenyl)butanoic acid
- IUPAC
- 4-oxo-4-(2,4,5-trimethoxyphenyl)butanoic acid
- English name
- CHEMBRDG-BB 5175563
- Molecular formula
- C13H16O6
- Molecular weight
- 268.26
Names & synonyms
4-oxo-4-(2,4,5-trimethoxyphenyl)butanoic acid31914-19-94-(2,4,5-TRIMETHOXYPHENYL)-4-OXOBUTYRIC ACIDMFCD005529694-oxo-4-(2,4,5-trimethoxyphenyl)butanoicacidF0349-4092CBKinase1_000039CBKinase1_012439Cambridge id 5175563TimTec1_006580Oprea1_097890Oprea1_324077
Show more names
Benzenebutanoic acid, 2,4,5-trimethoxy-γ-oxo-4-oxo-4-(2,4,5-trimethoxyphenyl)butanoic acid(SALTDATA: FREE)
CBDivE_0051174-Oxo-4-(2,4,5-trimethoxy-phenyl)-butyric acidMLS000553672CHEMBL1606016SCHEMBL31113388DTXSID90356902CHEMBRDG-BB 5175563HMS1552L02
Database identifiers
- CAS
31914-19-9- PubChem CID
- 836554
- DTXSID
DTXSID90356902- ChEMBL
CHEMBL1606016
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 316
Physicochemical properties
- Boiling point
- 473.1 · 473.1±45.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- pka
- 4.39 · 4.39±0.17(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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