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| CAS No.: | 1077-16-3 |
|---|---|
| Name: | 1-Phenylhexane |
| Molecular Structure: | |
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|
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| Formula: | C12H18 |
| Molecular Weight: | 162.275 |
| Synonyms: | Hexane,1-phenyl- (6CI,8CI);1-Phenylhexane;6-Phenylhexane;Hexylbenzene;NSC 86141;n-Hexylbenzene; |
| EINECS: | 214-070-7 |
| Density: | 0.862 g/cm3 |
| Melting Point: | -61 °C(lit.) |
| Boiling Point: | 226.023 °C at 760 mmHg |
| Flash Point: | 83.491 °C |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 Xi, N
|
| Risk Codes: | 36/37/38-50/53 |
| Safety: | 26-36-60-61 |
| Transport Information: | UN 3082 |
| PSA: | 0.00000 |
| LogP: | 3.80940 |
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Specification
The 1-Phenylhexane with the CAS number 1077-16-3 is also called Benzene, hexyl-. Both the systematic name and IUPAC name are hexylbenzene. Its EINECS registry number is 214-070-7. The molecular formula is C12H18. This chemical is colourless liquid.
The properties of the chemical are: (1)ACD/LogP: 5.34; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.34; (4)ACD/LogD (pH 7.4): 5.34; (5)ACD/BCF (pH 5.5): 6678.58; (6)ACD/BCF (pH 7.4): 6678.58; (7)ACD/KOC (pH 5.5): 19023.95; (8)ACD/KOC (pH 7.4): 19023.95; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 54.33 cm3; (15)Molar Volume: 188.2 cm3; (16)Polarizability: 21.53×10-24cm3; (17)Surface Tension: 30.6 dyne/cm; (18)Enthalpy of Vaporization: 44.37 kJ/mol; (19)Vapour Pressure: 0.125 mmHg at 25°C.
While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. It is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then this material and its container must be disposed of as hazardous waste. Finally you should avoid this chemical release to the environment. Refer to special instructions / safety data sheets.
You can still convert the following datas into molecular structure:
(1)SMILES: c1ccccc1CCCCCC
(2)InChI: InChI=1/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3
(3)InChIKey: LTEQMZWBSYACLV-UHFFFAOYAR