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| CAS No.: | 55066-48-3 |
|---|---|
| Name: | 1-PENTANOL, 3-METHYL-5-PHENYL |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C12H18O |
| Molecular Weight: | 178.274 |
| Synonyms: | 3-Methyl-5-phenyl-1-pentanol;3-Methyl-5-phenylpentanol;5-Phenyl-3-methylpentanol;Mefrosol;Phenoxanol; |
| EINECS: | 259-461-3 |
| Density: | 0.957 g/cm3 |
| Boiling Point: | 260 °C at 760 mmHg |
| Flash Point: | 101.8 °C |
| Solubility: | 390mg/L at 20℃ |
| Appearance: | colorless clear liquid |
| Hazard Symbols: | Xi |
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 20.23000 |
| LogP: | 2.63770 |
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- Total:23 Page 1 of 1 1
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Specification
The 3-Methyl-5-phenylpentan-1-ol, with the CAS registry number 55066-48-3 and EINECS registry number 259-461-3, is also called 3-Methyl-5-phenyl-n-pentanol. And the molecular formula of the chemical is C12H18O.
The characteristics of this chemical are as followings: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.15; (4)ACD/LogD (pH 7.4): 3.15; (5)ACD/BCF (pH 5.5): 144.73; (6)ACD/BCF (pH 7.4): 144.73; (7)ACD/KOC (pH 5.5): 1225.03; (8)ACD/KOC (pH 7.4): 1225.03; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 55.82 cm3; (15)Molar Volume: 186.1 cm3; (16)Polarizability: 22.13×10-24cm3; (17)Surface Tension: 36.3 dyne/cm; (18)Density: 0.957 g/cm3; (19)Flash Point: 101.8 °C; (20)Enthalpy of Vaporization: 52.58 kJ/mol; (21)Boiling Point: 260 °C at 760 mmHg; (22)Vapour Pressure: 0.00637 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OCCC(CCc1ccccc1)C
(2)InChI: InChI=1/C12H18O/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
(3)InChIKey: OXYRENDGHPGWKV-UHFFFAOYAA