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Mesityl(oxo)acetaldehyde hydrate (1:1)

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Name

Mesityl(oxo)acetaldehyde hydrate (1:1)

EINECS 604-604-1
CAS No. 142751-35-7 Density N/A
PSA 57.53000 LogP 1.10520
Solubility N/A Melting Point N/A
Formula C11H14O3 Boiling Point 369.5 °C at 760 mmHg
Molecular Weight 194.23 Flash Point 177.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes  Xi:Irritant;
Molecular Structure Molecular Structure of 142751-35-7 (2,4,6-TRIMETHYLPHENYLGLYOXAL HYDRATE) Hazard Symbols Xi
Synonyms

Benzeneacetaldehyde,2,4,6-trimethyl-a-oxo-,monohydrate (9CI);

 

Mesityl(oxo)acetaldehyde hydrate (1:1) Specification

This chemical is called Mesityl(oxo)acetaldehyde hydrate (1:1), and its systematic name is 2-Oxo-2-(2,4,6-trimethylphenyl)acetaldehyde hydrate. With the molecular formula of C11H14O3, its molecular weight is 194.23. The CAS registry number of this chemical is 142751-35-7.

Other characteristics of the Mesityl(oxo)acetaldehyde hydrate (1:1) can be summarised as followings: (1)ACD/LogP: 0.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.95; (4)ACD/LogD (pH 7.4): 0.95; (5)#H bond acceptors: 3; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 34.14 Å2; (9)Flash Point: 177.3 °C; (10)Enthalpy of Vaporization: 65.02 kJ/mol; (11)Boiling Point: 369.5 °C at 760 mmHg; (12)Vapour Pressure: 4.11E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: Cc1cc(c(c(c1)C)C(=O)C=O)C.O
2.InChI: InChI=1/C11H12O2.H2O/c1-7-4-8(2)11(9(3)5-7)10(13)6-12;/h4-6H,1-3H3;1H2
3.InChIKey: SBIUCNOOFPPMNX-UHFFFAOYAM

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