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| CAS No.: | 19549-72-5 |
|---|---|
| Name: | 2,4-DIMETHYL-3-HEPTANOL |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C9H20O |
| Molecular Weight: | 144.257 |
| Synonyms: | 2,4-DIMETHYL-3-HEPTANOL;2-AMYL ISOPROPYL CARBINOL;2,4-Dimethyl-3-heptanol, threo + erythro, 98%;2-pentyl isopropyl carbinol;2,4-Dimethyl-3-heptanol, erythro + threo, 98%;2-Amyl isopropyl |
| Density: | 0.82 g/cm3 |
| Melting Point: | 104 °C |
| Boiling Point: | 181.9 °C at 760 mmHg |
| Flash Point: | 69.8 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 20.23000 |
| LogP: | 2.43950 |
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Specification
This chemical is called 3-Heptanol,2,4-dimethyl-, and it can also be named as 2,4-Dimethyl-3-heptanol. With the molecular formula of C9H20O, its molecular weight is 144.25. The CAS registry number of this chemical is 19549-72-5. Additionally, this chemical should be avoided direct sunshine and sealed in the ventilated and dry place under normal temperature.
Other characteristics of the 3-Heptanol,2,4-dimethyl- can be summarised as follows: (1)ACD/LogP: 2.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.98; (4)ACD/LogD (pH 7.4): 2.98; (5)ACD/BCF (pH 5.5): 108.36; (6)ACD/BCF (pH 7.4): 108.36; (7)ACD/KOC (pH 5.5): 995.79; (8)ACD/KOC (pH 7.4): 995.79; (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: 1.427; (14)Molar Refractivity: 45.15 cm3; (15)Molar Volume: 175.7 cm3; (16)Polarizability: 17.9×10-24 cm3; (17)Surface Tension: 26.6 dyne/cm; (18)Density: 0.82 g/cm3; (19)Flash Point: 69.8 °C; (20)Enthalpy of Vaporization: 48.67 kJ/mol; (21)Boiling Point: 181.9 °C at 760 mmHg; (22)Vapour Pressure: 0.243 mmHg at 25°C.
When you are using this chemical, please be cautious about it as follows: This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. When you use it, you should wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
1.SMILES: OC(C(C)C)C(C)CCC
2.InChI: InChI=1/C9H20O/c1-5-6-8(4)9(10)7(2)3/h7-10H,5-6H2,1-4H3
3.InChIKey: PSCLFHNWSAXNJL-UHFFFAOYAU