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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 Mass:
110.16 g/mol
Names and Synonyms:
Tetrahydrobenzaldehyde
3-Cyclohexene-1-carboxaldehyde
1,2,3,6-Tetrahydrobenzaldehyde
3-Cyclohexen-1-aldehyde
4-Formylcyclohexene
1-Formyl-3-cyclohexene
Cyclohexene-4-carboxaldehyde
1,2,5,6-Tetrahydrobenzaldehyde
1-Cyclohexene-4-carboxaldehyde
(±)-3-Cyclohexene-1-carboxaldehyde
Δ3-Tetrahydrobenzaldehyde
NSC 16241
3-Cyclohexene-1-carbaldehyde
3-Cyclohexenylcarboxaldehyde
Identifiers:
SMILES:
O=CC1CC=CCC1
InChI:
InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2
Key Properties
Boiling Point
105 °C
CAS Common Chemistry
Melting Point
2 °C
CAS Common Chemistry
Density
0.97 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 | 110.16 g/mol | CAS Common Chemistry |
| 110.15599999999999 g/mol | RDKit | |
| 110.07316494 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9694 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrahydrobenzaldehyde | CAS Common Chemistry |
| Boiling Point | 105 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1CC=CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DCFDVJPDXYGCOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 2 °C | CAS Common Chemistry |
| Name | 3-Cyclohexene-1-carboxaldehyde | CAS Common Chemistry |
| Tetrahydrobenzaldehyde | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.5415999999999999 | RDKit |
| Molar Refractivity | 32.54499999999999 | RDKit |
