structural formula
| business number | 0231 |
|---|---|
| molecular formula | c9h12o3 |
| molecular weight | 168.19 |
| label |
2-hydroxy-5-methyl-1,3-benzenedimethanol, 2-hydroxy-5-methylisophthalol, 2,6-bis(hydroxymethyl)-4-cresol, 2-hydroxy-5-methyl-1,3-benzenedimethanol, 2,6-di(hydroxymethyl)-4-methylphenol, ch3c6h2(ch2oh)2oh |
numbering system
cas number:91-04-3
mdl number:mfcd00004619
einecs number:202-036-4
rtecs number:cz6440000
brn number:1240237
pubchem number:24853637
physical property data
none
toxicological data
none
ecological data
none
molecular structure data
1. molar refractive index: 45.86
2. molar volume (cm3/mol): 131.7
3. isotonic specific volume (90.2k ): 367.0
4. surface tension (dyne/cm): 60.1
5. polarizability (10-24cm3): 18.18
compute chemical data
1. hydrophobic parameter calculation reference value (xlogp): 0.7
2. number of hydrogen bond donors: 3
3. number of hydrogen bond acceptors: 3
4. number of rotatable chemical bonds: 2
5. number of tautomers: 2
6. topological molecular polar surface area (tpsa): 60.7
p>
7. number of heavy atoms: 12
8. surface charge: 0
9. complexity: 124
10. number of isotope atoms : 0
11. determine the number of atomic stereocenters: 0
12. uncertain number of atomic stereocenters: 0
13. determine the chemical bond configuration number of centers: 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
