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Isosafrole
CAS: 120-58-1 | C10H10O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
120-58-1
Molecular Formula:
C10H10O2
Molecular Mass:
162.19 g/mol
Names and Synonyms:
Isosafrole
1,3-Benzodioxole, 5-(1-propen-1-yl)-
Isosafrole
Benzene, 1,2-(methylenedioxy)-4-propenyl-
1,3-Benzodioxole, 5-(1-propenyl)-
5-(1-Propen-1-yl)-1,3-benzodioxole
1,2-(Methylenedioxy)-4-propenylbenzene
5-(Propen-1-yl)-1,3-benzodioxole
3,4-(Methylenedioxy)-1-propenylbenzene
6-(1-Propenyl)-1,3-benzodioxole
NSC 4884
NSC 59192
NSC 92436
Identifiers:
SMILES:
CC=Cc1ccc2c(c1)OCO2
InChI:
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3
Key Properties
Boiling Point
252 °C
CAS Common Chemistry
Melting Point
6.7-6.8 °C
CAS Common Chemistry
Density
1.12 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 | 162.19 g/mol | CAS Common Chemistry |
| 162.18799999999996 g/mol | RDKit | |
| 162.06807956 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.122 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isosafrole | CAS Common Chemistry |
| Boiling Point | 252 °C | CAS Common Chemistry |
| Canonical SMILES | O1C2=CC=C(C=CC)C=C2OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VHVOLFRBFDOUSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 6.7-6.8 °C | CAS Common Chemistry |
| Name | Isosafrole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.4484000000000004 | RDKit |
| Molar Refractivity | 47.27300000000003 | RDKit |
