2,4-hexadien-1-ol 2,4-hexadien-1-ol

structural formula

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

numbering system

cas number:111-28-4

mdl number:mfcd00002925

einecs number:241-173-4

rtecs number:mm3325000

brn number:none

pubchem id:none

physical property data

1. hydrophobic parameters calculate reference value (xlogp）：1.1

2. hydrogen bonding number of donors: 1

3. number of hydrogen bond acceptors:1

4. rotatable number of chemical bonds: 2

5. interchange number of isomers:

6. topological molecules polar surface area (tpsa）：20.2

7. heavy atoms quantity: 7

8. surface charge ：0

9. complexity ：72.2

10. number of isotope atoms:0

11. determine the number of atomic stereocenters:0

12. uncertain number of atomic stereocenters:0

13. determine the number of stereocenters of chemical bonds:2

14. uncertain number of chemical bond stereocenters:0

15. number of covalent bond units: 1

toxicological data

1. irritation: rabbit skin standard drez eye dye test: 20mg/24h moderately irritating.

rabbit eye standard drez eye dye test: 750ug/24h severe irritation.

2. acute toxicity: human transdermal tdlo: 14mg/kg

rat sutra mouthld5o：2140ul/kg

rabbit transcutaneous ld5o：1010ul/kg

rabbit subcutaneousldlo: 5gm/kg

ecological data

none

molecular structure data

5. molecular property data:

1. molar refractive index: 31.49

2. molar volume (m³/mol）：112.3

3. isotonic specific volume (90.2k):262.0

4. surface tension (dyne/cm):29.6

5. polarizability（10^-24cm³):12.48

compute chemical data

none

properties and stability

none

storage method

none

synthesis method

none

purpose

none

ext-align: left; mso-list: l0 level2 lfo1; tab-stops: list 36.0pt; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto” align=left>3. isotonic specific volume (90.2k ): 262.0

4. surface tension (dyne/cm):29.6

5. polarizability（10^-24cm³):12.48

compute chemical data

none

properties and stability

none

storage method

none

synthesis method

none

purpose

none