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Tetrahydrobenzaldehyde
CAS: 100-50-5 | C7H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-50-5
Molecular Formula:
C7H10O
Molecular Weight:
110.15599999999999 g/mol
Names and Synonyms:
Tetrahydrobenzaldehyde
NSC 16241
Δ3-Tetrahydrobenzaldehyde
1,2,5,6-Tetrahydrobenzaldehyde
Cyclohexene-4-carboxaldehyde
1-Formyl-3-cyclohexene
3-Cyclohexenylcarboxaldehyde
(±)-3-Cyclohexene-1-carboxaldehyde
4-Formylcyclohexene
3-Cyclohexene-1-carbaldehyde
1-Cyclohexene-4-carboxaldehyde
3-Cyclohexen-1-aldehyde
1,2,3,6-Tetrahydrobenzaldehyde
3-Cyclohexene-1-carboxaldehyde
Identifiers:
SMILES:
O=CC1CC=CCC1
InChI:
InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2
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 | 110.15599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.07316494 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 | 0 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 | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5415999999999999 | RDKit |
| molecular_mass | 110.16 g/mol | Legacy Database |
| density | 0.97 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Tetrahydrobenzaldehyde None | Legacy Database |
| cas-boiling-point | 105 °C None | Legacy Database |
| cas-canonical-smile | O=CC1CC=CCC1 None | Legacy Database |
| cas-density | 0.9694 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=DCFDVJPDXYGCOK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 2 °C None | Legacy Database |
| cas-name | 3-Cyclohexene-1-carboxaldehyde None | Legacy Database |
| wikipedia-name | Tetrahydrobenzaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.54499999999999 | RDKit |
