2-Phenylethylpropionate

Structural formula

Business number	03C7
Molecular formula	C11H14O2
Molecular weight	178.22
label	α-methylbenzylpropionate, phenethyl propionate, 1-phenylethyl propionate, Styralyl propionate, modifier, enhancer

• 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:120-45-6

MDL number:MFCD00009305

EINECS number:204-397-3

RTECS number:DP0620000

BRN number:None

PubChem ID:None

Physical property data

1. Character: liquid

2. Density (g/mL,20℃): 1.010-1.020

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

4. Melting point (ºC): -60

5. Boiling point (ºC,normal pressure):244

6. Boiling point (ºC,3mmHg): Undetermined

7. Refractive index:1.493-1.496

8. Flashpoint (ºC）：93

9. Specific 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. Oil and water (octanol/Log value of the partition coefficient for water: undetermined

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

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

19. Solubility: Undetermined

Toxicological data

1, exciting Safety: Rabbit percutaneous standard Drez test: 500mg/24H Mild stimulation.

2, acute Toxicity: Rat oral LD50: 5200mg/kg

Rabbit transdermal LD5O：>5g/kg

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 51.47

2. Molar volume (m³/mol）：176.0

3. isotonic specific volume (90.2K):426.6

4. Surface Tension (dyne/cm):34.5

5. Polarizability（10^-24cm³):20.40

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 13

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: 1

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

It is the most useful variety of phenethyl alcohol derivatives and can be used in many good perfumes. It works well for rose and lily of the valley 2 flower scent formulas. It is also suitable for use in jasmine, ylang-ylang, magnolia, carnation, lavender and oriental and woody fragrances. It is a modifier and enhancer of floral fragrances. It can also be used in tobacco flavoring and food flavors such as honey, strawberry, raspberry, apricot, peach and other fruity flavors.

mily: Arial; mso-hansi-font-family: Arial; mso-bidi-font-family: Arial”>Molar volume (m³/mol):176.0

3. isotonic specific volume (90.2K):426.6

4. Surface Tension (dyne/cm):34.5

5. Polarizability（10^-24cm³):20.40

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 13

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: 1

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

It is the most useful variety of phenethyl alcohol derivatives and can be used in many good perfumes. It works well for rose and lily of the valley 2 flower scent formulas. It is also suitable for use in jasmine, ylang-ylang, magnolia, carnation, lavender and oriental and woody fragrances. It is a modifier and enhancer of floral fragrances. It can also be used in tobacco flavoring and food flavors such as honey, strawberry, raspberry, apricot, peach and other fruity flavors.