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1,1-Cyclopropanedimethanol
CAS: 39590-81-3 | C5H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39590-81-3
Molecular Formula:
C5H10O2
Molecular Mass:
102.13 g/mol
Names and Synonyms:
1,1-Cyclopropanedimethanol
1,1-Cyclopropanedimethanol
1,1-Bis(hydroxymethyl)cyclopropane
1,1-Di(hydroxymethyl)cyclopropane
2,2-(1,2-Ethylene)-1,3-propanediol
(1-Hydroxymethylcyclopropyl)methanol
Cyclopropane-1,1-bis(methanol)
Cyclopropane-1,1-diyldimethanol
Identifiers:
SMILES:
OCC1(CO)CC1
InChI:
InChI=1S/C5H10O2/c6-3-5(4-7)1-2-5/h6-7H,1-4H2
Key Properties
Boiling Point
123-127 °C @ Press: 12 Torr
CAS Common Chemistry
Density
1.07 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 | 102.13 g/mol | CAS Common Chemistry |
| 102.133 g/mol | RDKit | |
| 102.06807956 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0710 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 123-127 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC1(CO)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O2/c6-3-5(4-7)1-2-5/h6-7H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YAINYZJQSQEGND-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Cyclopropanedimethanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.24880000000000013 | RDKit |
| Molar Refractivity | 25.83859999999999 | RDKit |
