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Chemical Product CAS:487-68-3Benzaldehyde,2,4,6-trimethyl-

CAS:487-68-3
Benzaldehyde,2,4,6-trimethyl-

  • CAS No:

    487-68-3
  • Name:

    Benzaldehyde,2,4,6-trimethyl-
  • Molecular Formula:

    C10H12O
  • Molecular Weight:

    148.2
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Benzaldehyde,2,4,6-trimethyl- ( CASNO:487-68-3 )

Identification and Related Records
Name:
Benzaldehyde,2,4,6-trimethyl-
CAS Registry number:
487-68-3
Iupac name:
2,4,6-trimethylbenzaldehyde
Synonyms:
2,4,6-Trimethylbenzaldehyde
2-Mesitylenecarboxaldehyde
Mesitylaldehyde
Mesitylenecarboxaldehyde
NSC 29094
EINECS(EC#):
207-662-1
Molecular Formula:
C10H12O
Molecular Weight:
148.2
Inchi:
InChI=1/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3
InChIKey:
HIKRJHFHGKZKRI-UHFFFAOYSA-N
Canonical SMILES:
CC1=CC(=C(C(=C1)C)C=O)C
Chemical and Physical Properties
Appearance:
Light Yellow Liquid
Density:
1.005
Melting Point:
14℃
Boiling Point:
237℃
Vapour:
0.0357mmHg at 25°C
Refractive Index:
1.552-1.554
Flash Point:
105℃
Solubilities:
Insoluble
Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
HS Code:
29122900
Storage temp:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Computed Properties:
Molecular Weight:148.20168 [g/mol]
Molecular Formula:C10H12O
XLogP3-AA:2.5
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:1
Tautomer Count:4
Exact Mass:148.088815
MonoIsotopic Mass:148.088815
Topological Polar Surface Area:17.1
Heavy Atom Count:11
Formal Charge:0
Complexity:130
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:1
Safety and Handling
Hazard Codes:
Xi:Irritant
Risk Statements:
R36/37/38
Safety Statements:
S26;S36
Safety:
Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-36-24/25
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
24/25:Avoid contact with skin and eyes
WGK Germany:3
HS Code:29122900
Sensitive:
Air Sensitive
Specification:
The IUPAC name of?Mesityl aldehyde is?2,4,6-trimethylbenzaldehyde.?With the?CAS registry number 487-68-3, it is also named as?2-Mesitylenecarboxaldehyde;?Benzaldehyde, 2,4,6-trimethyl-. The product's categories are?aromatic aldehydes & derivatives (substituted), benzaldehyde and aromatics. It is?light yellow liquid?which is soluble in benzene and?toluene. It is sensitive to?air.?So it should be stored in a tightly closed container which is placed?in a cool, dry, well-ventilated area away from incompatible substances. The other characteristics of this product can be summarized as:?(1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.02; (4)ACD/LogD (pH 7.4): 3.02; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Index of Refraction: 1.546; (9)Molar Refractivity: 47.48 cm3; (10)Molar Volume: 149.9 cm3; (11)Polarizability: 18.82×10-24 cm3; (12)Surface Tension: 35.2 dyne/cm; (13)Enthalpy of Vaporization: 47.85 kJ/mol; (14)Vapour Pressure: 0.0357 mmHg at 25°C; (15)Rotatable Bond Count: 1; (16)Tautomer Count: 4; (17)Exact Mass: 148.088815; (18)MonoIsotopic Mass: 148.088815; (19)Topological Polar Surface Area: 17.1; (20)Heavy Atom Count: 11. Preparation of Mesityl aldehyde: It can be obtained by?2,4,6-trimethyl-benzoyl chloride.?This reaction needs reagent?palladium-barium sulfate and xylene by?Hydrogenation.

Uses of Mesityl aldehyde: It can be used?in organic synthesis, and?also can be used as medicine and other fine chemical products. It can reacts with?2,3-dihydro-furan?to get?endo-7-(2,4,6-Trimethylphenyl)-2,6-dioxabicyclo[3.2.0]heptan. This reaction needs reagent?K2CO3 and solvent?benzene?at temperature of 6-8 °C and?irradiation. The reaction time is?8.5 hours. The yield is 97%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin.?So people should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?If you want to contact this product, you must wear suitable protective clothing. People can use the following data to convert to the molecule structure.?
1. SMILES: O=Cc1c(C)cc(C)cc1C;
2.?InChI: InChI=1/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3.
Report:
The IUPAC name of?Mesityl aldehyde is?2,4,6-trimethylbenzaldehyde.?With the?CAS registry number 487-68-3, it is also named as?2-Mesitylenecarboxaldehyde;?Benzaldehyde, 2,4,6-trimethyl-. The product's categories are?aromatic aldehydes & derivatives (substituted), benzaldehyde and aromatics. It is?light yellow liquid?which is soluble in benzene and?toluene. It is sensitive to?air.?So it should be stored in a tightly closed container which is placed?in a cool, dry, well-ventilated area away from incompatible substances. The other characteristics of this product can be summarized as:?(1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.02; (4)ACD/LogD (pH 7.4): 3.02; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Index of Refraction: 1.546; (9)Molar Refractivity: 47.48 cm3; (10)Molar Volume: 149.9 cm3; (11)Polarizability: 18.82×10-24 cm3; (12)Surface Tension: 35.2 dyne/cm; (13)Enthalpy of Vaporization: 47.85 kJ/mol; (14)Vapour Pressure: 0.0357 mmHg at 25°C; (15)Rotatable Bond Count: 1; (16)Tautomer Count: 4; (17)Exact Mass: 148.088815; (18)MonoIsotopic Mass: 148.088815; (19)Topological Polar Surface Area: 17.1; (20)Heavy Atom Count: 11. Preparation of Mesityl aldehyde: It can be obtained by?2,4,6-trimethyl-benzoyl chloride.?This reaction needs reagent?palladium-barium sulfate and xylene by?Hydrogenation.

Uses of Mesityl aldehyde: It can be used?in organic synthesis, and?also can be used as medicine and other fine chemical products. It can reacts with?2,3-dihydro-furan?to get?endo-7-(2,4,6-Trimethylphenyl)-2,6-dioxabicyclo[3.2.0]heptan. This reaction needs reagent?K2CO3 and solvent?benzene?at temperature of 6-8 °C and?irradiation. The reaction time is?8.5 hours. The yield is 97%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin.?So people should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?If you want to contact this product, you must wear suitable protective clothing. People can use the following data to convert to the molecule structure.?
1. SMILES: O=Cc1c(C)cc(C)cc1C;
2.?InChI: InChI=1/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3.
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