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Dicyclopropylmethanol
CAS: 14300-33-5 | C7H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14300-33-5
Molecular Formula:
C7H12O
Molecular Mass:
112.17 g/mol
Names and Synonyms:
Dicyclopropylmethanol
Cyclopropanemethanol, α-cyclopropyl-
Methanol, dicyclopropyl-
α-Cyclopropylcyclopropanemethanol
Dicyclopropylmethanol
Dicyclopropyl carbinol
Dicyclopropylmethyl alcohol
Dicyclopropylmethan-1-ol
Identifiers:
SMILES:
OC(C1CC1)C1CC1
InChI:
InChI=1S/C7H12O/c8-7(5-1-2-5)6-3-4-6/h5-8H,1-4H2
Key Properties
Boiling Point
48 °C @ Press: 3 Torr
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 | 112.17 g/mol | CAS Common Chemistry |
| 112.172 g/mol | RDKit | |
| 112.088815004 g/mol | RDKit | |
| Boiling Point | 48 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | OC(C1CC1)C2CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O/c8-7(5-1-2-5)6-3-4-6/h5-8H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PIXLZMHERIHLJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dicyclopropylmethanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.1673 | RDKit |
| Molar Refractivity | 31.454799999999985 | RDKit |
