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| CAS No.: | 69168-45-2 |
|---|---|
| Name: | 1-Pyrenedodecanoic acid |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C28H32O2 |
| Molecular Weight: | 400.561 |
| Synonyms: | Pyrene-1-dodecanoic acid; |
| Density: | 1.129 g/cm3 |
| Boiling Point: | 594.5 °C at 760 mmHg |
| Flash Point: | 490.7 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| PSA: | 37.30000 |
| LogP: | 8.11210 |
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- Total:17 Page 1 of 1 1
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Specification
The 1-Pyrenedodecanoic acid, with the CAS registry number 69168-45-2, is also known as Pyrene-1-dodecanoic acid. This chemical's molecular formula is C28H32O2 and molecular weight is 400.55. What's more, both its IUPAC name and systematic name are the same which is called 12-(Pyren-1-yl)dodecanoic acid.
Physical properties about 1-Pyrenedodecanoic acid are: (1)ACD/LogP: 9.37; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.58; (4)ACD/LogD (pH 7.4): 6.78; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 20046.64; (7)ACD/KOC (pH 5.5): 477917.31; (8)ACD/KOC (pH 7.4): 7666.91; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 129.9 cm3; (15)Molar Volume: 354.4 cm3; (16)Surface Tension: 50.7 dyne/cm; (17)Density: 1.129 g/cm3; (18)Flash Point: 490.7 °C; (19)Enthalpy of Vaporization: 93.19 kJ/mol; (20)Boiling Point: 594.5 °C at 760 mmHg; (21)Vapour Pressure: 5.59E-15 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. And in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCCCCCCCCCCc4ccc2ccc1cccc3c1c2c4cc3
(2) InChI: InChI=1/C28H32O2/c29-26(30)14-9-7-5-3-1-2-4-6-8-11-21-15-16-24-18-17-22-12-10-13-23-19-20-25(21)28(24)27(22)23/h10,12-13,15-20H,1-9,11,14H2,(H,29,30)
(3) InChIKey: JORFLUCVQONOPN-UHFFFAOYAJ