Back to Search
Heliotropyl Acetone
CAS: 3160-37-0 | C11H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3160-37-0
Molecular Formula:
C11H10O3
Molecular Mass:
190.20 g/mol
Names and Synonyms:
Heliotropyl Acetone
3-Buten-2-one, 4-(1,3-benzodioxol-5-yl)-
3-Buten-2-one, 4-[3,4-(methylenedioxy)phenyl]-
4-(1,3-Benzodioxol-5-yl)-3-buten-2-one
Piperonylideneacetone
Heliotropyl acetone
5-(3-Oxo-1-butenyl)-1,3-benzodioxole
Piperonalacetone
4-(3,4-Methylenedioxyphenyl)-3-buten-2-one
3,4-(Methylenedioxy)benzalacetone
NSC 217304
NSC 407384
Identifiers:
SMILES:
CC(=O)C=Cc1ccc2c(c1)OCO2
InChI:
InChI=1S/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3
Key Properties
Melting Point
111 °C
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 | 190.20 g/mol | CAS Common Chemistry |
| 190.19799999999995 g/mol | RDKit | |
| 190.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C2OCOC2=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XIYPXOFSURQTTJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111 °C | CAS Common Chemistry |
| Name | Heliotropyl acetone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.0175 | RDKit |
| Molar Refractivity | 52.28000000000003 | RDKit |
