Hexetidine

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Hyctidine Structural Formula

Structural formula

Business number 03UK
Molecular formula C21H45N3
Molecular weight 339.60
label

1,3-bis(2-ethylhexyl)-5-methyl-aminohexahydropyrimidine,

Hexidine,

5-amino-1,3-bis(2-ethylhexyl)-5-methylhexahydropyrimidine,

5-Amino-1,3-bis(2-ethylhexyl)hexahydro-5-methylpyrimidine

Numbering system

CAS number:141-94-6

MDL number:MFCD00010428

EINECS number:205-513-5

RTECS number:None

BRN number:161071

PubChem ID:None

Physical property data


1. Physical property data


1. Character: colorless liquid


2. Density (g/mL,25/4):0.889


3. Autoignition point or ignition temperature (ºC):70


4. Boiling point (ºC,Normal pressure):160ºC


5. Refractive index: 1.4649


6. Flashpoint (ºC): 70 ºC

Toxicological data

None yet

Ecological data

3. Ecological data:


1, other harmful effects: This substance may be harmful to the environment, special attention should be paid to water bodies.

Molecular structure data

5. Molecular property data:


1. Molar refractive index:107.91


2. Molar volume (m3/ mol):388.5


3. Isotonic specific volume (90.2K): 916.3


4. Surface tension (dyne/cm): 30.9


5. Polarizability1, other harmful effects: This substance may be harmful to the environment, special attention should be paid to water bodies.

Molecular structure data

5. Molecular property data:


1. Molar refractive index:107.91


2. Molar volume (m3/ mol):388.5


3. Isotonic specific volume (90.2K): 916.3


4. Surface tension (dyne/cm): 30.9


5. Polarizability10-24cm3):42.77

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 5.7

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 12

5. Number of tautomers: none

6. Topological molecule polar surface area 32.5

7. Number of heavy atoms: 24

8. Surface charge: 0

9. Complexity: 292

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 2

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

Stable under normal temperature and pressure. SPAN>

Storage method

Stored sealed in a dry and cool place.

Synthesis method

None yet

Purpose

None yet

AN style=”FONT-SIZE: 9pt; FONT-FAMILY: 宋体; mso-ascii-font-family: ‘Times New Roman’; mso-hansi-font-family: ‘Times New Roman’; mso-bidi-font- family: Arial”>(10-24cm3): 42.77

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 5.7

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 12

5. Number of tautomers: none

6. Topological molecule polar surface area 32.5

7. Number of heavy atoms: 24

8. Surface charge: 0

9. Complexity: 292

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 2

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

Stable under normal temperature and pressure. SPAN>

Storage method

Stored sealed in a dry and cool place.

Synthesis method

None yet

Purpose

None yet

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