1,1′-Ethynylenedicyclohexanol 1,1′-Ethynylenedicyclohexanol

Structural formula

Business number	01N6
Molecular formula	C14H22O2
Molecular weight	222.32
label	1,2-bis(1,1′-dicyclohexanol)acetylene, 1,1′-(1,2-ethynediyl)bis-cyclohexano

• 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:78-54-6

MDL number:MFCD00021400

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Physical property data

1. Character: Uncertain.

2. Density (g/mL,25/4℃): Unsure

3. Relative vapor density (g/mL,AIR=1): Unsure

4. Melting point (ºC): Unsure

5. Boiling point (ºC,Normal pressure): Uncertain

6. Boiling point (ºC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flash point (ºC): Unsure

9. Specific optical rotation (º): Unsure

10. Autoignition point or ignition temperature (ºC): Unsure

11. Vapor pressure (kPa,25ºC): Unsure

17. Explosion limit (%,V/V): Unsure

18. Lower explosion limit (%,V/V): Unsure

19. Solubility: Uncertain.

Toxicological data

1, acute toxicity

Mouse intravenous LD50: 180mg/kg;

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 63.88

2. Molar volume (m³/mol）：201.2

3. isotonic specific volume (90.2K):535.6

4. Surface Tension (dyne/cm):50.1

5. Polarizability（10^-24cm³):25.32

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.1

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 267

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 chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

t; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto” align=left>1. Moore refraction Rate: 63.88

2. Molar volume (m³/mol）：201.2

3. isotonic specific volume (90.2K):535.6

4. Surface Tension (dyne/cm):50.1

5. Polarizability（10^-24cm³):25.32

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.1

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 267

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 chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

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15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet