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| CAS No.: | 6396-93-6 |
|---|---|
| Name: | 3-Methyl-1-phenethylbutylamine |
| Molecular Structure: | |
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| Formula: | C13H21N |
| Molecular Weight: | 191.316 |
| Synonyms: | Butylamine,3-methyl-1-phenethyl- (7CI,8CI); |
| EINECS: | 229-007-9 |
| Density: | 0.914 g/cm3 |
| Boiling Point: | 279.3 °C at 760 mmHg |
| Flash Point: | 117 °C |
| PSA: | 26.02000 |
| LogP: | 3.69290 |
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- Total:15 Page 1 of 1 1
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Specification
The 3-Methyl-1-phenethylbutylamine with the CAS number 6396-93-6 is also called Benzenepropanamine, a-(2-methylpropyl)-. Both the systematic name and IUPAC name are 5-methyl-1-phenylhexan-3-amine. Its molecular formula is C13H21N. The EINECS registry number is 229-007-9.
The properties of the chemical are: (1)ACD/LogP: 3.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.49; (4)ACD/LogD (pH 7.4): 0.76; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.71; (8)ACD/KOC (pH 7.4): 3.18; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 62.41 cm3; (15)Molar Volume: 209.2 cm3; (16)Polarizability: 24.74×10-24cm3; (17)Surface Tension: 34.3 dyne/cm; (18)Enthalpy of Vaporization: 51.8 kJ/mol; (19)Vapour Pressure: 0.00404 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1ccccc1CCC(N)CC(C)C
(2)InChI: InChI=1/C13H21N/c1-11(2)10-13(14)9-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10,14H2,1-2H3
(3)InChIKey: CRTSWORLYAUHOJ-UHFFFAOYAF