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Molecule
Heliotropyl Acetone
CAS: 3160-37-0 · C11H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3160-37-0
- Molecular Formula
- C11H10O3
- Molecular Mass
- 190.20 g/mol
Identifiers
CAS Registry Number
3160-37-0
SMILES
CC(=O)C=Cc1ccc2c(c1)OCO2
InChI Key
XIYPXOFSURQTTJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3
Names and Synonyms
- Heliotropyl Acetone Common Name
- 3-Buten-2-one, 4-(1,3-benzodioxol-5-yl)- Synonym
- 3-Buten-2-one, 4-[3,4-(methylenedioxy)phenyl]- Synonym
- 4-(1,3-Benzodioxol-5-yl)-3-buten-2-one Synonym
- Piperonylideneacetone Synonym
- Heliotropyl acetone Synonym
- 5-(3-Oxo-1-butenyl)-1,3-benzodioxole Synonym
- Piperonalacetone Synonym
- 4-(3,4-Methylenedioxyphenyl)-3-buten-2-one Synonym
- 3,4-(Methylenedioxy)benzalacetone Synonym
- NSC 217304 Synonym
- NSC 407384 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.20 g/mol | CAS Common Chemistry |
| 190.19799999999995 g/mol | RDKit | |
| 190.198 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 190.06299418 g/mol | RDKit |
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
160
140
120
100
80
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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.
External Resources
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MW = 190.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H10O3.
