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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
Names and Synonyms:
Helional
1,3-Benzodioxole-5-propanal, α-methyl-
Hydrocinnamaldehyde, α-methyl-3,4-(methylenedioxy)-
α-Methyl-1,3-benzodioxole-5-propanal
Helional
3-(3,4-Methylenedioxyphenyl)-2-methylpropanal
2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde
Tropional
NSC 22282
2-Methyl-3-(3,4-methylenedioxyphenyl)propanal
Helipropanal
α-Methyl-3,4-(methylenedioxy)hydrocinnamaldehyde
Heliogan
Heliobouquet
Heliofresh
3-(Benzo[d][1,3]dioxol-5-yl)-2-methylpropanal
3-(1,3-Benzodioxol-5-yl)-2-methylpropanal
Identifiers:
SMILES:
CC(C=O)Cc1ccc2c(c1)OCO2
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
Key Properties
Boiling Point
128 °C @ Press: 3 Torr
CAS Common Chemistry
Density
1.16 g/cm³
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 | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1637 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Helional | CAS Common Chemistry |
| Boiling Point | 128 °C @ Press: 3 Torr | 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 |
| Molar Refractivity | 51.497000000000035 | RDKit |
