Methyl 2-(1,3-benzodioxol-5-yl)-3-oxobutanoate
Basic information
- CAS
1369021-80-6- Standard SMILES
COC(=O)C(C(C)=O)c1ccc2c(c1)OCO2- InChIKey
NNJCEJQSUYRXMB-UHFFFAOYSA-N- Molecular formula
- C12H12O5
- Average molar mass
- 236.22 g/mol
Names & identifiers
- Preferred name
- Methyl 2-(1,3-benzodioxol-5-yl)-3-oxobutanoate
- IUPAC
- methyl 2-(1,3-benzodioxol-5-yl)-3-oxobutanoate
- English name
- 1,3-Benzodioxole-5-acetic acid, α-acetyl-, methyl ester
- Molecular formula
- C12H12O5
- Molecular weight
- 236.22
Names & synonyms
PMKPMKAPMKIPMKASEPOROK1HUMPMKIGreat PMKNEW PMK-1,3-Benzodioxole-5-acetic acid1,3-Benzodioxole-5-acetic acid, α-acetyPMK/1,3-Benzodioxole-5-acetic acid, α-acety
Database identifiers
- CAS
1369021-80-6
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 314
Physicochemical properties
- Boiling point
- 330.6 · 330.6±42.0 °C(Predicted)
- Density
- 1.281 · 1.281±0.06 g/cm3(Predicted)
- pka
- 10.98 · 10.98±0.20(Predicted)
- InChI
- InChI=1S/C12H12O5/c1-7(13)11(12(14)15-2)8-3-4-9-10(5-8)17-6-16-9/h3-5,11H,6H2,1-2H3
- InChIKey
- NNJCEJQSUYRXMB-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C2OCOC2=C1)(C(=O)C)C(=O)OC
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