Ethyl (3,4,5-trimethoxybenzoyl)acetate
Basic information
- CAS
3044-56-2- Standard SMILES
CCOC(=O)CC(=O)c1cc(OC)c(OC)c(OC)c1- InChIKey
VEYNISLTHXQSGU-UHFFFAOYSA-N- Molecular formula
- C14H18O6
- Average molar mass
- 282.29 g/mol
- Monoisotopic mass
- 282.11033829
Names & identifiers
- Preferred name
- Ethyl (3,4,5-trimethoxybenzoyl)acetate
- IUPAC
- ethyl 3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate
- English name
- Ethyl 3,4,5-trimethoxybenzoylacetate
- Molecular formula
- C14H18O6
- Molecular weight
- 282.29
Names & synonyms
3044-56-2Ethyl 3-oxo-3-(3,4,5-trimethoxyphenyl)propionateU3PLH5C23ANSC-408031Ethyl (3,4,5-trimethoxybenzoyl)acetateDTXSID30184524RefChem:1084672DTXCID70107015221-251-4Ethyl 3,4,5-trimethoxybenzoylacetateEthyl 3-oxo-3-(3,4,5-trimethoxyphenyl)propanoateButyric 3,4,5-trimethoxybenzoic anhydride
Show more names
NSC 408031Ethyl 3,4,5-trimethoxybenzoylacetate,95%Ethyl 3,4,5-trimethoxybenzoylacetate 95%(3,4,5-Trimethoxybenzoyl)acetic acid ethyl esterETHYL 3-OXO-3-(3,4,5-TRIMETHOXY-PHENYL)-PROPANOATE
MFCD00026908Benzenepropanoic acid, 3,4,5-trimethoxy-beta-oxo-, ethyl esterEthyl 3-(3,4,5-trimethoxyphenyl)-3-oxopropanoateBenzenepropanoic acid, 3,4,5-trimethoxy-.beta.-oxo-, ethyl ester3-oxo-3-(3,4,5-trimethoxyphenyl)propanoic acid ethyl esterEINECS 221-251-4NSC408031Butyric3,4,5-trimethoxybenzoicanhydride
Database identifiers
- CAS
3044-56-2- PubChem CID
- 76443
- DTXSID
DTXSID30184524- ChEMBL
CHEMBL1588897- UNII
- U3PLH5C23A
- EC Number
- 221-251-4
- Nikkaji
- J205.353E
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 316
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 88 · 88-91 °C (lit.)
- Boiling point
- 384.9 °C · 384.9°C (rough estimate)
- Density
- 1.264 · 1.2640 (rough estimate)
- refractive index
- 1.4795 · 1.4795 (estimate)
- pka
- 11.2 · 11.20±0.50(Predicted)
- form
- Crystalline Powder
- color
- White
- InChI
- 1S/C14H18O6/c1-5-20-13(16)8-10(15)9-6-11(17-2)14(19-4)12(7-9)18-3/h6-7H,5,8H2,1-4H3
- InChIKey
- VEYNISLTHXQSGU-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CC(=O)c1cc(OC)c(OC)c(OC)c1
- CAS DataBase Reference
- 3044 · 3044-56-2(CAS DataBase Reference)
- FDA UNII
- 3 PLH5C23A · U3PLH5C23A
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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29183000
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
2 records
Compound notes
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