2-heptylcyclopentanone

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:137-03-1

MDL number:MFCD00019315

EINECS number:205-273-1

RTECS number:GY4950000

BRN number:None

PubChem ID:None

Physical property data

None

Toxicological data

Skin/Eye irritation data

Rabbit skin contact :500mg/24HMild reaction

Acute toxicity data ：

Rat Sutra Mouth LD50: >5mg/kg

Rabbit skinLD50：5mg/kg

Ecological data

None

Molecular structure data

Molecular property data:

1、 Molar refractive index：55.68

2、 Molar volume（m³/mol):205.3

3、 Isotonic specific volume（90.2K）：484.2

4、 Surface tension(3.0 dyne/ cm):30.9

5、 Polarizability(0.5 10 ^-24cm³):22.07

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: 3

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 151

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

None

tops: list 36.0pt; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto; mso-pagination: widow-orphan” align=left>5、 Polarizability(0.5 10^-24cm³):22.07

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: 3

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 151

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

None