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Molecule
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
Identifiers
CAS Registry Number
1125-88-8
SMILES
COC(OC)c1ccccc1
InChI Key
HEVMDQBCAHEHDY-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
Names and Synonyms
- Benzaldehyde Dimethyl Acetal Synonym
- Benzene, (dimethoxymethyl)- Synonym
- Benzaldehyde, dimethyl acetal Synonym
- (Dimethoxymethyl)benzene Synonym
- α,α-Dimethoxytoluene Synonym
- Dimethoxyphenylmethane Synonym
- Phenyldimethoxymethane Synonym
- α-Methoxybenzyl methyl ether Synonym
- NSC 286137 Synonym
- Benzaldehyde dimethyl acetal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999998 g/mol | RDKit | |
| 152.193 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0314 g/cm3 @ 20 °C | 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 |
| 1.86 | chempirical lib | |
| Molar Refractivity | 43.20100000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 152.083729624 g/mol | RDKit |
| Boiling Point | 117-119 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 152.19 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O2.
