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3-Cyclohexene-1-Methanol
CAS: 1679-51-2 | C7H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1679-51-2
Molecular Formula:
C7H12O
Molecular Weight:
112.172 g/mol
Names and Synonyms:
3-Cyclohexene-1-Methanol
THBA
(Cyclohex-3-enyl)methanol
Cyclohex-1-ene-4-methanol
3,4-Cyclohexenylmethanol
NSC 158554
(Cyclohex-1-en-4-yl)methanol
Cyclohexen-4-ylmethanol
1,2,5,6-Tetrahydrobenzyl alcohol
1,2,3,6-Tetrahydrobenzyl alcohol
Cyclohex-3-en-1-ylmethanol
1-(Hydroxymethyl)-3-cyclohexene
4-(Hydroxymethyl)-1-cyclohexene
3-Cyclohexene-1-carbinol
3-Cyclohexene-1-methanol
Identifiers:
SMILES:
OCC1CC=CCC1
InChI:
InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h1-2,7-8H,3-6H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.172 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.335 | RDKit |
| molecular_mass | 112.17 g/mol | Legacy Database |
| cas-boiling-point | 82 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | OCC1CC=CCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h1-2,7-8H,3-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VEIYJWQZNGASMA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Cyclohexene-1-methanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.56679999999999 | RDKit |
