CAS No.7779-78-4,4-METHYL-1-PHENYL-2-PENTANOL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	7779-78-4
Name:	4-METHYL-1-PHENYL-2-PENTANOL
Article Data:	8

Formula:	C₁₂H₁₈O
Molecular Weight:	178.274
Synonyms:	2-Pentanol,4-methyl-1-phenyl- (4CI);Phenethyl alcohol, a-isobutyl- (8CI);4-Methyl-1-phenylpentan-2-ol;Isobutyl benzyl carbinol;a-Isobutylphenethyl alcohol;
EINECS:	231-939-6
Density:	0.955 g/cm³
Boiling Point:	198.3 °C at 760 mmHg
Flash Point:	79.4 °C
Appearance:	colourless slightly oily liquid with a green-floral, fresh, slightly sweet odour
Hazard Symbols:	Xn
Risk Codes:	22-36-52/53
Safety:	26-36
PSA:	20.23000
LogP:	2.63610

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Specification

The isobutyl benzyl carbinol, with the CAS registry number 7779-78-4 and EINECS registry number 231-939-6, has the systematic name and IUPAC name of 4-methyl-1-phenylpentan-2-ol. And the molecular formula of the chemical is C₁₂H₁₈O.

The characteristics of isobutyl benzyl carbinol are as followings: (1)ACD/LogP: 3.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.12; (4)ACD/LogD (pH 7.4): 3.12; (5)ACD/BCF (pH 5.5): 137.58; (6)ACD/BCF (pH 7.4): 137.58; (7)ACD/KOC (pH 5.5): 1181.36; (8)ACD/KOC (pH 7.4): 1181.36; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.509; (14)Molar Refractivity: 55.78 cm³; (15)Molar Volume: 186.5 cm³; (16)Polarizability: 22.11×10^-24cm³; (17)Surface Tension: 35.2 dyne/cm; (18)Density: 0.955 g/cm³; (19)Flash Point: 79.4 °C; (20)Enthalpy of Vaporization: 45.94 kJ/mol; (21)Boiling Point: 198.3 °C at 760 mmHg; (22)Vapour Pressure: 0.224 mmHg at 25°C.

Preparation of isobutyl benzyl carbinol: This chemical can be prepared by 3-methyl-butyraldehyde and benzyl-trimethyl-silane. The reaction will need reagent tetrahydrofuran, and catalyst tetrabutylammonium fluoride. The reaction time is 3 hours, and the yield is about 68%.

You should be cautious while dealing with this chemical. It is harmful if swallowed, and it also irritates to the eyes. What's more, it is also harmful to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC(Cc1ccccc1)CC(C)C
(2)InChI: InChI=1/C12H18O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3
(3)InChIKey: IUADYGVMSDKSMB-UHFFFAOYAD