Structural formula
| Business number | 03R6 |
|---|---|
| Molecular formula | C12H22O |
| Molecular weight | 182.30 |
| label |
2-n-heptylcyclopentanone, Heptylcyclopentanone, Alicyclic compounds |
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
