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Benzaldehyde Dimethyl Acetal
CAS: 1125-88-8 | C9H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1125-88-8
Molecular Formula:
C9H12O2
Molecular Mass:
152.19 g/mol
Names and Synonyms:
Benzaldehyde Dimethyl Acetal
Benzene, (dimethoxymethyl)-
Benzaldehyde, dimethyl acetal
(Dimethoxymethyl)benzene
α,α-Dimethoxytoluene
Dimethoxyphenylmethane
Phenyldimethoxymethane
α-Methoxybenzyl methyl ether
NSC 286137
Benzaldehyde dimethyl acetal
Identifiers:
SMILES:
COC(OC)c1ccccc1
InChI:
InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
Key Properties
Boiling Point
117-119 °C @ Press: 25 Torr
CAS Common Chemistry
Density
1.03 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 | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999998 g/mol | RDKit | |
| 152.083729624 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0314 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 117-119 °C @ Press: 25 Torr | CAS Common Chemistry |
| Canonical SMILES | O(C)C(OC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HEVMDQBCAHEHDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzaldehyde dimethyl acetal | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.978 | RDKit |
| Molar Refractivity | 43.20100000000003 | RDKit |
