Back to Search
Safrole
CAS: 94-59-7 | C10H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-59-7
Molecular Formula:
C10H10O2
Molecular Mass:
162.19 g/mol
Names and Synonyms:
Safrole
1,3-Benzodioxole, 5-(2-propen-1-yl)-
Benzene, 4-allyl-1,2-(methylenedioxy)-
1,3-Benzodioxole, 5-(2-propenyl)-
5-(2-Propen-1-yl)-1,3-benzodioxole
Allylcatechol methylene ether
Allyldioxybenzene methylene ether
1-Allyl-3,4-methylenedioxybenzene
m-Allylpyrocatechin methylene ether
Allylpyrocatechol methylene ether
3,4-Methylenedioxy-allylbenzene
Safrol
Safrole MF
Shikimole
Shikomol
Safrole
5-Allyl-1,3-benzodioxole
Rhyuno oil
4-Allyl-1,2-(methylenedioxy)benzene
3-(3,4-Methylenedioxyphenyl)prop-1-ene
NSC 11831
5-(2-Propenyl)-1,3-benzodioxole
Alda 89
5-Allylbenzo[d][1,3]dioxole
Identifiers:
SMILES:
C=CCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
Key Properties
Boiling Point
234.5 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
11.2 °C
CAS Common Chemistry
Density
1.10 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 |
| 162.18799999999993 g/mol | RDKit | |
| 162.06807956 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.096 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Safrole | CAS Common Chemistry |
| Boiling Point | 234.5 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O1C2=CC=C(C=C2OC1)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZMQAAUBTXCXRIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 11.2 °C | CAS Common Chemistry |
| Name | Safrole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.1437999999999997 | RDKit |
| Molar Refractivity | 46.46600000000003 | RDKit |
