Phenethyl butyrate Phenethyl butyrate

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:103-52-6

MDL number:MFCD00048718

EINECS number:203-119-8

RTECS number:ET5956200

BRN number:None

PubChem number:24901352

Physical property data

1. Properties: Undetermined

2. Density (g/mL, 20℃): 0.998

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 238

6. Boiling point (ºC, kPa): Not determined

7. Refractive index: 1.49

8. Flash point (ºC): Not determined

9. Specific rotation (º) : Undetermined

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

11. Vapor pressure (mmHg, 20.2ºC): 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. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

1. Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24HREACTION SEVERITY, slight reaction; 2. Acute toxicity: rat oral LD50: 4600μL/kg;   rabbit oral LDLo: 2mg/kg; Rabbit skin contact LD50: >5mL/kg;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 56.10

2. Molar volume (cm³/mol): 191.7

3. Isotonic specific volume (90.2K ): 467.7

4. Surface tension (dyne/cm): 35.3

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 22.24

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7.Chongyuan��Number: 14

8. Surface charge: 0

9. Complexity: 160

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