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Myristicin
CAS: 607-91-0 | C11H12O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
607-91-0
Molecular Formula:
C11H12O3
Molecular Mass:
192.21 g/mol
Names and Synonyms:
Myristicin
1,3-Benzodioxole, 4-methoxy-6-(2-propen-1-yl)-
Myristicin
Benzene, 5-allyl-1-methoxy-2,3-(methylenedioxy)-
1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)-
4-Methoxy-6-(2-propen-1-yl)-1,3-benzodioxole
5-Allyl-1-methoxy-2,3-(methylenedioxy)benzene
6-Allyl-4-methoxy-1,3-benzodioxole
Myristicine
Identifiers:
SMILES:
C=CCc1cc(OC)c2c(c1)OCO2
InChI:
InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3
Key Properties
Boiling Point
276.5 °C
CAS Common Chemistry
Melting Point
<-20 °C
CAS Common Chemistry
Density
1.14 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 |
| 192.21399999999994 g/mol | RDKit | |
| 192.078644244 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1437 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 276.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=C(C=C2OCOC12)CC=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BNWJOHGLIBDBOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-20 °C | CAS Common Chemistry |
| Name | Myristicin | 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 | 27.69 Ų | RDKit |
| LogP | 2.1524 | RDKit |
| Molar Refractivity | 53.018000000000036 | RDKit |
