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Molecule
Helional
CAS: 1205-17-0 · C11H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1205-17-0
- Molecular Formula
- C11H12O3
- Molecular Mass
- 192.21 g/mol
Identifiers
CAS Registry Number
1205-17-0
SMILES
CC(C=O)Cc1ccc2c(c1)OCO2
InChI Key
BOPPSUHPZARXTH-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-3,5-6,8H,4,7H2,1H3
Names and Synonyms
- Helional Synonym
- 1,3-Benzodioxole-5-propanal, α-methyl- Synonym
- Hydrocinnamaldehyde, α-methyl-3,4-(methylenedioxy)- Synonym
- α-Methyl-1,3-benzodioxole-5-propanal Synonym
- Helional Synonym
- 3-(3,4-Methylenedioxyphenyl)-2-methylpropanal Synonym
- 2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde Synonym
- Tropional Synonym
- NSC 22282 Synonym
- 2-Methyl-3-(3,4-methylenedioxyphenyl)propanal Synonym
- Helipropanal Synonym
- α-Methyl-3,4-(methylenedioxy)hydrocinnamaldehyde Synonym
- Heliogan Synonym
- Heliobouquet Synonym
- Heliofresh Synonym
- 3-(Benzo[d][1,3]dioxol-5-yl)-2-methylpropanal Synonym
- 3-(1,3-Benzodioxol-5-yl)-2-methylpropanal 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 | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1637 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Helional | CAS Common Chemistry |
| Canonical SMILES | O=CC(C)CC1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-3,5-6,8H,4,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BOPPSUHPZARXTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Helional | 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 | 1.7928 | RDKit |
| 1.8 | chempirical lib | |
| Molar Refractivity | 51.497000000000035 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 | 128 °C @ 3 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
160
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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; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O3.
