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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 Weight:
152.19299999999998 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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.19299999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.083729624 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 18.46 Ų | RDKit |
| Physical Properties | LogP | 1.978 | RDKit |
| molecular_mass | 152.19 g/mol | Legacy Database | |
| density | 1.03 g/cm³ | Legacy Database | |
| cas-boiling-point | 117-119 °C @ Press: 25 Torr | Legacy Database | |
| cas-canonical-smile | O(C)C(OC)C=1C=CC=CC1 | Legacy Database | |
| cas-density | 1.0314 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=HEVMDQBCAHEHDY-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Benzaldehyde dimethyl acetal | Legacy Database | |
| Molar | Molar Refractivity | 43.20100000000003 | RDKit |
