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| CAS No.: | 3100-36-5 |
|---|---|
| Name: | 8-CYCLOHEXADECANONE |
| Molecular Structure: | |
|
|
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| Formula: | C16H28O |
| Molecular Weight: | 236.398 |
| Synonyms: | 8-Cyclohexadecen-1-on; |
| EINECS: | 401-700-2 |
| Density: | 0.863 g/cm3 |
| Melting Point: | 22 °C |
| Boiling Point: | 324 °C at 760 mmHg |
| Flash Point: | 149.6 °C |
| Solubility: | 1.09mg/L at 20℃ |
| Hazard Symbols: |
 N
|
| Risk Codes: | 50/53 |
| Safety: | 60-61 |
| PSA: | 17.07000 |
| LogP: | 5.19660 |
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Specification
The 8-Cyclohexadecen-1-one, with the CAS registry number 3100-36-5, is also known as 8-Cyclohexadecen-1-on. Its EINECS registry number is 401-700-2. This chemical's molecular formula is C16H28O and molecular weight is 236.39. What's more, its IUPAC name is (8E)-Cyclohexadec-8-en-1-one. This chemical's classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].
Physical properties about 8-Cyclohexadecen-1-one are: (1)ACD/LogP: 5.91; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.91; (4)ACD/LogD (pH 7.4): 5.91; (5)ACD/BCF (pH 5.5): 18396.56; (6)ACD/BCF (pH 7.4): 18396.56; (7)ACD/KOC (pH 5.5): 39290.27; (8)ACD/KOC (pH 7.4): 39290.27; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.449; (14)Molar Refractivity: 73.52 cm3; (15)Molar Volume: 273.6 cm3; (16)Polarizability: 29.14×10-24 cm3; (17)Surface Tension: 28.8 dyne/cm; (18)Density: 0.863 g/cm3; (19)Flash Point: 149.6 °C; (20)Enthalpy of Vaporization: 56.6 kJ/mol; (21)Boiling Point: 324 °C at 760 mmHg; (22)Vapour Pressure: 0.000253 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
This chemical may present an immediate or delayed danger to one or more components of the environment. It is very toxic to aquatic organisms and it may cause long-term adverse effects in the aquatic environment. What's more, this material and its container must be disposed of as hazardous waste after using it. Besides, avoid release to the environment and refer to special instructions/safety data sheet.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1CCCCCC/C=C/CCCCCCC1
(2) InChI: InChI=1/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h1-2H,3-15H2/b2-1+
(3) InChIKey: ZGEHHVDYDNXYMW-OWOJBTEDBE