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