Structural formula
| Business number | 0392 |
|---|---|
| Molecular formula | C12H22O4 |
| Molecular weight | 230.30 |
| label |
Heterocyclic compounds |
Numbering system
CAS number:117-47-5
MDL number:MFCD00051558
EINECS number:204-193-4
RTECS number:None
BRN number:None
PubChem ID:None
Physical property data
1. Characteristics: Colorless liquid.
2. Density (g/mL,25℃） ：0.97
3. Relative vapor density (g/mL,Air =1): Undetermined
4. Melting point (ºC): Undetermined
5. Boiling point (ºC,normal pressure): 118-119
6. Boiling point (ºC, KPa): Undetermined
7. Refractive index:1.4270
8. Flashpoint (ºC): Undetermined
9. Specific optical rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (mmHg, ºC): 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 limit (%,V/V): Undetermined
Moore refraction Rate: 61.11
2, Moore Volume (m3/mol):234.3
3、 Isotonic specific volume (90.2K) ：553.8
4, Surface Tension (dyne/cm):31.1
5、 Polarizability (10-24cm3):24.22
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 3.3
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 4
4. Number of rotatable chemical bonds: 9
5. Number of tautomers: none
6. Topological molecule polar surface area 52.6
7. Number of heavy atoms: 16
8. Surface charge: 0
9. Complexity: 207
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
Stable at normal temperature and pressure, avoid contact with Strong oxidizing agentContact.
Storage method
Stored in a cool, ventilated warehouse. Keep away from fire and water sources. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.
Synthesis method
None
Purpose
None
soNormal style=”BACKGROUND: white; MARGIN: 0cm 0cm 0pt 77.75pt; TEXT-INDENT: -54.75pt; LINE-HEIGHT: 13.5pt; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin -bottom-alt: auto; mso-pagination: widow-orphan; tab-stops: list 36.0pt” align=left>5, Polarizability (10-24cm3):24.22
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 3.3
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 4
4. Number of rotatable chemical bonds: 9
5. Number of tautomers: none
6. Topological molecule polar surface area 52.6
7. Number of heavy atoms: 16
8. Surface charge: 0
9. Complexity: 207
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
Stable at normal temperature and pressure, avoid contact with Strong oxidizing agentContact.
Storage method
Stored in a cool, ventilated warehouse. Keep away from fire and water sources. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.
Synthesis method
None
Purpose
None
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