3,3′-Thiodipropionic Acid 3,3′-Thiodipropionic Acid

Structural formula

Business number	032W
Molecular formula	C6H10O4S
Molecular weight	178.21
label	Thiodipropionic acid, 3,3’-Monothiodipropionic acid, bis(2-carboxyethyl) sulfide, 3,3′-Thiodipropionitrile, Thiodipropionate, 3,3′-thiodipropionic acid, Bis(2-carboxyethyl)sulfide, Dimethyl sulfide 2,2-dicarboxylic acid, Antioxidants, food additives

• 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:111-17-1

MDL number:MFCD00002781

EINECS number:203-841-3

RTECS number:UF7990000

BRN number:1210299

PubChem ID:None

Physical property data

1. Characteristics: White powder with a foul odor.

2. Density (g/mL,20℃): Undetermined

3. Relative vapor density (g/mL,Air=1): Undetermined

4. Melting point (ºC):130- 133

5. Boiling point (ºC,normal pressure): Undetermined

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined

8. Flashpoint (ºC):128

9. Specific optical rotation (º): Undetermined

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

11. Vapor pressure (mmHg,25ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Mouse abdominal cavity LD5O：250mg/kg

Mouse veinLD5O: 175mg/kg

2. Irritation: Rabbit transdermal standard Dereze eye dye test: 500mg/ 24H Mild irritation.

Rabbit Eye Standard Dreze Eye Dye Test: 20mg/ 24H Moderately irritating.

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 40.97

2. Molar volume (m³/mol）：130.7

3. isotonic specific volume (90.2K):365.1

4. Surface Tension (dyne/cm):60.7

5. Polarizability（10^-24cm³):16.24

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.1

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 99.9

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 130

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

Storage method

None

Synthesis method

None

Purpose

None

Arial”>):365.1

4. Surface Tension (dyne/cm):60.7

5. Polarizability（10^-24cm³):16.24

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.1

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 99.9

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 130

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

Storage method

None

Synthesis method

None

Purpose

None