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Dulcinyl
CAS: 55418-52-5 | C11H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55418-52-5
Molecular Formula:
C11H12O3
Molecular Mass:
192.21 g/mol
Names and Synonyms:
Dulcinyl
2-Butanone, 4-(1,3-benzodioxol-5-yl)-
2-Butanone, 4-[3,4-(methylenedioxy)phenyl]-
4-(1,3-Benzodioxol-5-yl)-2-butanone
4-(3,4-Methylenedioxyphenyl)-2-butanone
5-(3-Oxobutyl)-1,3-benzodioxole
Dulcinyl
NSC 405365
Cassione
Piperonyl acetone
4-(Benzo[d][1,3]dioxol-5-yl)butan-2-one
Identifiers:
SMILES:
CC(=O)CCc1ccc2c(c1)OCO2
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
Key Properties
Boiling Point
163 °C @ Press: 16 Torr
CAS Common Chemistry
Melting Point
55 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.21 g/mol | CAS Common Chemistry |
| 192.21399999999997 g/mol | RDKit | |
| 192.078644244 g/mol | RDKit | |
| Boiling Point | 163 °C @ Press: 16 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 51.567000000000036 | RDKit |
