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| CAS No.: | 75792-33-5 |
|---|---|
| Name: | 3-ISOPROPOXY-BENZALDEHYDE |
| Article Data: | 21 |
| Molecular Structure: | |
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| Formula: | C10H12O2 |
| Molecular Weight: | 164.204 |
| Synonyms: | 3-Isopropoxybenzaldehyde; Benzaldehyde, 3-(1-methylethoxy)- |
| Density: | 1.036 g/cm3 |
| Boiling Point: | 256.8 °C at 760 mmHg |
| Flash Point: | 107.5 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 43 |
| Safety: | 36/37 |
| PSA: | 26.30000 |
| LogP: | 2.28630 |
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- Total:20 Page 1 of 1 1
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Specification
The 3-Isopropoxybenzaldehyde is an organic compound with the formula C10H12O2. The systematic name of this chemical is 3-(propan-2-yloxy)benzaldehyde. With the CAS registry number 75792-33-5, it is also named as Benzaldehyde, 3-(1-methylethoxy)-. In addition, the molecular weight is 164.2.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.529; (8)Molar Refractivity: 48.9 cm3; (9)Molar Volume: 158.4 cm3; (10)Polarizability: 19.38×10-24 cm3; (11)Surface Tension: 35.1 dyne/cm; (12)Density: 1.036 g/cm3; (13)Flash Point: 107.5 °C; (14)Enthalpy of Vaporization: 49.43 kJ/mol; (15)Boiling Point: 256.8 °C at 760 mmHg; (16)Vapour Pressure: 0.0151 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=Cc1cc(OC(C)C)ccc1
2. InChI:InChI=1/C10H12O2/c1-8(2)12-10-5-3-4-9(6-10)7-11/h3-8H,1-2H3
3. InChIKey:NOBKCEXLDDGYID-UHFFFAOYAC
4. Std. InChI:InChI=1S/C10H12O2/c1-8(2)12-10-5-3-4-9(6-10)7-11/h3-8H,1-2H3
5. Std. InChIKey:NOBKCEXLDDGYID-UHFFFAOYSA-N