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Molecule
4-Methylbenzaldehyde
CAS: 104-87-0 · C8H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104-87-0
- Molecular Formula
- C8H8O
- Molecular Mass
- 120.15 g/mol
Identifiers
CAS Registry Number
104-87-0
SMILES
Cc1ccc(C=O)cc1
InChI Key
FXLOVSHXALFLKQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
Names and Synonyms
- 4-Methylbenzaldehyde Systematic Name
- Benzaldehyde, 4-methyl- Synonym
- p-Tolualdehyde Synonym
- 4-Methylbenzaldehyde Synonym
- p-Methylbenzaldehyde Synonym
- 4-Tolualdehyde Synonym
- p-Formyltoluene Synonym
- NSC 2224 Synonym
- p-Toluic aldehyde Synonym
- PTAL Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.15 g/mol | CAS Common Chemistry |
| 120.15099999999998 g/mol | RDKit | |
| 120.151 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0194 g/cm3 @ 17 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Methylbenzaldehyde | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FXLOVSHXALFLKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -6 °C | CAS Common Chemistry |
| Name | 4-Methylbenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.80752 | RDKit |
| 1.8075 | RDKit | |
| Molar Refractivity | 36.566500000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 120.057514876 g/mol | RDKit |
| Boiling Point | 204 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 120.15 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O.
