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Menthofuran
CAS: 494-90-6 | C10H14O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
494-90-6
Molecular Formula:
C10H14O
Molecular Mass:
150.22 g/mol
Names and Synonyms:
Menthofuran
Benzofuran, 4,5,6,7-tetrahydro-3,6-dimethyl-
p-Mentha-3,8-diene, 3,9-epoxy-
4,5,6,7-Tetrahydro-3,6-dimethylbenzofuran
Menthofuran
Menthofurane
NSC 315249
3,6-Dimethyl-4,5,6,7-tetrahydrobenzofuran
3,6-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran
Identifiers:
SMILES:
Cc1coc2c1CCC(C)C2
InChI:
InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3
Key Properties
Boiling Point
80 °C
CAS Common Chemistry
Melting Point
86 °C
CAS Common Chemistry
Density
0.97 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 | 150.22 g/mol | CAS Common Chemistry |
| 150.22099999999998 g/mol | RDKit | |
| 150.104465068 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.972 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Menthofuran | CAS Common Chemistry |
| Boiling Point | 80 °C | CAS Common Chemistry |
| Canonical SMILES | O1C=C(C2=C1CC(C)CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YGWKXXYGDYYFJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | Menthofuran | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 2.7128200000000007 | RDKit |
| Molar Refractivity | 44.63400000000002 | RDKit |
