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Molecule
3-Cyclohexene-1-Methanol
CAS: 1679-51-2 · C7H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1679-51-2
- Molecular Formula
- C7H12O
- Molecular Mass
- 112.17 g/mol
Identifiers
CAS Registry Number
1679-51-2
SMILES
OCC1CC=CCC1
InChI Key
VEIYJWQZNGASMA-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h1-2,7-8H,3-6H2
Names and Synonyms
- 3-Cyclohexene-1-Methanol Systematic Name
- 3-Cyclohexene-1-methanol Synonym
- 3-Cyclohexene-1-carbinol Synonym
- 4-(Hydroxymethyl)-1-cyclohexene Synonym
- 1-(Hydroxymethyl)-3-cyclohexene Synonym
- Cyclohex-3-en-1-ylmethanol Synonym
- 1,2,3,6-Tetrahydrobenzyl alcohol Synonym
- 1,2,5,6-Tetrahydrobenzyl alcohol Synonym
- Cyclohexen-4-ylmethanol Synonym
- (Cyclohex-1-en-4-yl)methanol Synonym
- NSC 158554 Synonym
- 3,4-Cyclohexenylmethanol Synonym
- Cyclohex-1-ene-4-methanol Synonym
- (Cyclohex-3-enyl)methanol Synonym
- THBA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.17 g/mol | CAS Common Chemistry |
| 112.172 g/mol | RDKit | |
| Canonical SMILES | OCC1CC=CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h1-2,7-8H,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VEIYJWQZNGASMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Cyclohexene-1-methanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.335 | RDKit |
| Molar Refractivity | 33.56679999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 112.088815004 g/mol | RDKit |
| Boiling Point | 82 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 112.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O.
