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| CAS No.: | 103694-68-4 |
|---|---|
| Name: | 2,2-DIMETHYL-3-(3-METHYLPHENYL) PROPANOL |
| Molecular Structure: | |
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| Formula: | C12H18O |
| Molecular Weight: | 178.274 |
| Synonyms: | 2,2-Dimethyl-3-(3-methylphenyl)propanol;2,2-Dimethyl-3-(3-tolyl)propan-1-ol;Majantol; |
| EINECS: | 403-140-4 |
| Density: | 0.96 g/cm3 |
| Boiling Point: | 276.9 °C at 760 mmHg |
| Flash Point: | 112.4 °C |
| Solubility: | 265.8mg/L at 25℃ |
| Risk Codes: | 52/53 |
| Safety: | 61 |
| PSA: | 20.23000 |
| LogP: | 2.55600 |
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Specification
1.Introduction of Majantol
The Majantol, with the CAS registry number 103694-68-4, is a kind of clear colorless liquid. It is also known as 2,2-Dimethyl-3-(3-methylphenyl)-1-propanol. Its EINECS number is 403-140-4. This chemical's molecular formula is C12H18O and molecular weight is 178.27. What's more, its IUPAC name is 2,2-Dimethyl-3-(3-methylphenyl)propan-1-ol. Its classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. Majantol should be stored in shady and cool warehouse.
2.Physical properties of Majantol
(1)ACD/LogP: 3.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.04; (4)ACD/LogD (pH 7.4): 3.04; (5)ACD/BCF (pH 5.5): 119.5; (6)ACD/BCF (pH 7.4): 119.5; (7)ACD/KOC (pH 5.5): 1068.03; (8)ACD/KOC (pH 7.4): 1068.03; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 56.02 cm3; (15)Molar Volume: 185.6 cm3; (16)Polarizability: 22.21×10-24 cm3; (17)Surface Tension: 35.3 dyne/cm; (18)Density: 0.96 g/cm3; (19)Flash Point: 112.4 °C; (20)Enthalpy of Vaporization: 54.45 kJ/mol; (21)Boiling Point: 276.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00224 mmHg at 25 °C.
3.Structure descriptors of Majantol
(1)Canonical SMILES: CC1=CC(=CC=C1)CC(C)(C)CO
(2)InChI: InChI=1S/C12H18O/c1-10-5-4-6-11(7-10)8-12(2,3)9-13/h4-7,13H,8-9H2,1-3H3
(3)InChIKey: FYMOBFDUZIDKMI-UHFFFAOYSA-N
4. Safety information of Majantol
Majantol is harmful to aquatic organisms and may cause long-term adverse effects in the aquatic environment. Avoid release to the environment. Refer to special instructions safety data sheet.