Name: (S)-1-Phenylbutylamine
SKU: 3789-60-4

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Basic Information

Molecular Structure:
CAS No.:	3789-60-4
Name:	(S)-1-Phenylbutylamine
Article Data:	26

Formula:	C₁₀H₁₅N
Molecular Weight:	149.236
Synonyms:	Benzenemethanamine,a-propyl-, (S)-;Benzylamine, a-propyl-, (-)- (8CI);((1S)-1-Phenylbutyl)amine;(-)-1-Phenylbutylamine;(S)-(-)-a-Propylbenzylamine;(S)-a-Propylbenzenemethanamine;
Density:	0.934g/cm³
Boiling Point:	223.9 °C at 760mmHg
Flash Point:	93.8°C
Hazard Symbols:	C,N
Risk Codes:	22-34-51/53
Safety:	26-36/37/39-45-61
Transport Information:	2735
PSA:	26.02000
LogP:	3.18680

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Specification

The (S)-1-Phenylbutylamine, with the cas registry number of 3789-60-4, is also known as 1-Phenylbutan-1-amine and (S)-alpha-n-Propylbenzylamine. This chemical's molecular formula is C₁₀H₁₅N and formula weight is 149.23. What's more, both its IUPAC name and systematic name are the same which is called (1S)-1-Phenylbutan-1-amine.

Physical properties about this chemical are: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.85; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 9.521; (8)#H bond acceptors: 1; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 26.02 Å²; (12)Index of Refraction: 1.521; (13)Molar Refractivity: 48.606 cm³; (14)Molar Volume: 159.69 cm³; (15)Surface Tension: 35.992 dyne/cm; (16)Density: 0.934 g/cm³; (17)Flash Point: 93.791 °C; (18)Enthalpy of Vaporization: 46.04 kJ/mol; (19)Boiling Point: 223.911 °C at 760 mmHg; (20)Vapour Pressure: 0.094 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCC(C1=CC=CC=C1)N;
(2)Isomeric SMILES: CCC[C@@H](C1=CC=CC=C1)N;
(3)InChI: InChI=1S/C10H15N/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6,11H2,1H3/t10-/m0/s1;
(4)InChIKey: XHOXKVFLASIOJD-JTQLQIEISA-N.