2,4-hexadien-1-ol 2,4-hexadien-1-ol
structural formula
| business number | 0335 |
|---|---|
| molecular formula | c6h10o |
| molecular weight | 98.14 |
| label |
trans-2,4-hexadien-1-ol, 1-hydroxy-2,4-hexadiene, (2e,4e)-2,4-hexadien-1-ol, linear compound |
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
