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Molecule
Dulcinyl
CAS: 55418-52-5 · C11H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55418-52-5
- Molecular Formula
- C11H12O3
- Molecular Mass
- 192.21 g/mol
Identifiers
CAS Registry Number
55418-52-5
SMILES
CC(=O)CCc1ccc2c(c1)OCO2
InChI Key
TZJLGGWGVLADDN-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6H,2-3,7H2,1H3
Names and Synonyms
- Dulcinyl Common Name
- 2-Butanone, 4-(1,3-benzodioxol-5-yl)- Synonym
- 2-Butanone, 4-[3,4-(methylenedioxy)phenyl]- Synonym
- 4-(1,3-Benzodioxol-5-yl)-2-butanone Synonym
- 4-(3,4-Methylenedioxyphenyl)-2-butanone Synonym
- 5-(3-Oxobutyl)-1,3-benzodioxole Synonym
- Dulcinyl Synonym
- NSC 405365 Synonym
- Cassione Synonym
- Piperonyl acetone Synonym
- 4-(Benzo[d][1,3]dioxol-5-yl)butan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.21 g/mol | CAS Common Chemistry |
| 192.21399999999997 g/mol | RDKit | |
| 192.214 g/mol | RDKit | |
| Canonical SMILES | O=C(C)CCC1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6H,2-3,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TZJLGGWGVLADDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Dulcinyl | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.9368999999999998 | RDKit |
| 1.9369 | RDKit | |
| 1.8 | chempirical lib | |
| Molar Refractivity | 51.567000000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 192.078644244 g/mol | RDKit |
| Boiling Point | 163 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 192.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O3.
