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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 Weight:
102.133 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
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 102.133 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 102.06807956 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 7 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 2 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 40.46 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | -0.24880000000000013 | RDKit |
molecular_mass | 102.13 g/mol | Legacy Database |
density | 1.07 g/cm³ | Legacy Database |
cas-boiling-point | 123-127 °C @ Press: 12 Torr None | Legacy Database |
cas-canonical-smile | OCC1(CO)CC1 None | Legacy Database |
cas-density | 1.0710 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C5H10O2/c6-3-5(4-7)1-2-5/h6-7H,1-4H2 None | Legacy Database |
cas-inchi-key | InChIKey=YAINYZJQSQEGND-UHFFFAOYSA-N None | Legacy Database |
cas-name | 1,1-Cyclopropanedimethanol None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 25.83859999999999 | RDKit |