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Molecule
Safrole
CAS: 94-59-7 · C10H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-59-7
- Molecular Formula
- C10H10O2
- Molecular Mass
- 162.19 g/mol
Identifiers
CAS Registry Number
94-59-7
SMILES
C=CCc1ccc2c(c1)OCO2
InChI Key
ZMQAAUBTXCXRIC-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
Names and Synonyms
- Safrole Common Name
- 1,3-Benzodioxole, 5-(2-propen-1-yl)- Synonym
- Benzene, 4-allyl-1,2-(methylenedioxy)- Synonym
- 1,3-Benzodioxole, 5-(2-propenyl)- Synonym
- 5-(2-Propen-1-yl)-1,3-benzodioxole Synonym
- Allylcatechol methylene ether Synonym
- Allyldioxybenzene methylene ether Synonym
- 1-Allyl-3,4-methylenedioxybenzene Synonym
- m-Allylpyrocatechin methylene ether Synonym
- Allylpyrocatechol methylene ether Synonym
- 3,4-Methylenedioxy-allylbenzene Synonym
- Safrol Synonym
- Safrole MF Synonym
- Shikimole Synonym
- Shikomol Synonym
- Safrole Synonym
- 5-Allyl-1,3-benzodioxole Synonym
- Rhyuno oil Synonym
- 4-Allyl-1,2-(methylenedioxy)benzene Synonym
- 3-(3,4-Methylenedioxyphenyl)prop-1-ene Synonym
- NSC 11831 Synonym
- 5-(2-Propenyl)-1,3-benzodioxole Synonym
- Alda 89 Synonym
- 5-Allylbenzo[d][1,3]dioxole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.19 g/mol | CAS Common Chemistry |
| 162.18799999999993 g/mol | RDKit | |
| 162.188 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.096 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Safrole | 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 |
| 2.1438 | RDKit | |
| Molar Refractivity | 46.46600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 162.06807956 g/mol | RDKit |
| Boiling Point | 234.5 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 162.19 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O2.
