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| CAS No.: | 3452-97-9 |
|---|---|
| Name: | 3,5,5-Trimethyl-1-hexanol |
| Molecular Structure: | |
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| Formula: | C9H20O |
| Molecular Weight: | 144.257 |
| Synonyms: | 3,5,5-Trimethylhexanol;NSC 83151;NSC 97226;Nonylol;i-Nonyl alcohol; |
| EINECS: | 222-376-7 |
| Density: | 0.824 g/cm3 |
| Melting Point: | < -30oC |
| Boiling Point: | 193.999 °C at 760 mmHg |
| Flash Point: | 80 °C |
| Solubility: | 450.1mg/L(20 oC) |
| Appearance: | colorless viscous liquid |
| Hazard Symbols: |
 Xn, N, Xi
|
| Risk Codes: | 36-51/53-52/53-22 |
| Safety: | 26-61 |
| PSA: | 20.23000 |
| LogP: | 2.44110 |
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Specification
The IUPAC name of 3,5,5-Trimethyl-1-hexanol is 3,5,5-trimethylhexan-1-ol. With the CAS registry number 3452-97-9, it is also named as 1-Hexanol, 3,5,5-trimethyl-. The product's categories are Alcohols; C9 to C30; Oxygen Compounds; Alphabetical Listings; Flavors and Fragrances; Q-Z, and the other registry numbers are 140237-16-7; 201404-81-1. Besides, it is colorless viscous liquid, which should be stored in sealed container in dark, ventilated and dry place at room temperature.
The other characteristics of this product can be summarized as: (1)EINECS: 222-376-7; (2)ACD/LogP: 2.98; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.98; (5)ACD/LogD (pH 7.4): 2.98; (6)#H bond acceptors: 1; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 5; (9)Polar Surface Area: 20.23 Å2; (10)Index of Refraction: 1.429; (11)Molar Refractivity: 45.2 cm3; (12)Molar Volume: 175 cm3; (13)Polarizability: 17.92×10-24cm3; (14)Surface Tension: 27.1 dyne/cm; (15)Density: 0.824 g/cm3; (16)Flash Point: 80 °C; (17)Melting Point:<-70 °C; (18)Water Solubility: 572 mg/L at 25 °C; (19)Enthalpy of Vaporization: 50.06 kJ/mol; (20)Boiling Point: 194 °C at 760 mmHg; (21)Vapour Pressure: 0.119 mmHg at 25 °C.
Uses of 3,5,5-Trimethyl-1-hexanol: this chemical is used as solvent of nitro finish paint, defoamer, additive of lubricant, plasticizer and so on. It is also used for printing ink. In addition, it can react with 2-Hydroxy-5-nitro-benzoic acid to get 2-Hydroxy-5-nitro-benzoic acid 3,5,5-trimethyl-hexyl ester.
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This reaction needs DCC, DMAP, Diethyl ether and Tetrahydrofuran for 2 days. The yield is 85 %.
When you are using this chemical, please be cautious about it as the following: It is harmful if swallowedand irritating to eyes. Additionally, this product is toxic and harmful to aquatic organisms that may cause long-term adverse effects in the aquatic environment. You should avoid release to the environment. Refer to special instructions / safety data sheets. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES: CC(C)(C)CC(C)CCO
(2)InChI: InChI=1/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3/t8-/m0/s1
(3)InChIKey: BODRLKRKPXBDBN-QMMMGPOBBH
(4)Std. InChI: InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3
(5)Std. InChIKey: BODRLKRKPXBDBN-UHFFFAOYSA-N