Structural formula
| Business number | 05TH |
|---|---|
| Molecular formula | C6H14O |
| Molecular weight | 102.17 |
| label |
Sec-Butyl methyl carbinol, spices |
Numbering system
CAS number:565-60-6
MDL number:MFCD00004528
EINECS number:209-281-6
RTECS number:None
BRN number:None
PubChem number:24847012
Physical property data
1. Physical property data
1. Density: 0.831 g/mL at 25 °C (lit.
2. Refractive index: n20 /D 1.548(lit.)
3. Flash point (ºC): 105 °F
4. Boiling point (ºC): 134.2
5. Relative Density (20℃, 4℃): 0.8291
6. Refractive index at room temperature (n20): 1.4197
7. Relative density (25℃, 4℃): 0.8248
8. Normal temperature refractive index (n25): 1.4179
Toxicological data
None
Ecological data
None
Molecular structure data
5. Molecular property data:
1. Molar refractive index: 31.29
2. Molar volume (cm3/mol): 125.8
3. Isotonic specific volume (90.2K): 282.3
4. Surface tension (dyne/cm): 25.3
5. Polarizability (10-24cm3): 12.40
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 1.7
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: none
6. Topological molecule polar surface area 20.2
7. Number of heavy atoms: 7
8. Surface charge: 0
9. Complexity: 43.4
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 2
13. Determine the number of chemical bond stereocenters: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
None
Storage method
None
Synthesis method
None
Purpose
None
