CAS No.22839-61-8,BETA-ASPARTAME Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	22839-61-8
Name:	BETA-ASPARTAME

Formula:	C₁₄H₁₈N₂O₅
Molecular Weight:	294.307
Synonyms:	Methyl L-b-aspartyl-L-phenylalaninate;b-Aspartame;
EINECS:	245-262-9
Density:	1.28 g/cm³
Melting Point:	201-204 °C (dec.)(lit.)
Boiling Point:	540.2 °C at 760 mmHg
Flash Point:	280.5 °C
PSA:	118.72000
LogP:	0.78010

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Specification

The L-Phenylalanine, L-b-aspartyl-, 2-methyl ester, with the CAS registry number of 22839-61-8, is also known as Methyl L-b-aspartyl-L-phenylalaninate. Its EINECS registry number is 245-262-9. Its molecular formula is C₁₄H₁₈N₂O₅ and molecular weight is 294.3. What's more, its IUPAC name is (2S)-2-Amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should ensure the work place is well-ventilated.

Physical properties about the L-Phenylalanine, L-b-aspartyl-, 2-methyl ester are: (1)ACD/LogP: 0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.68; (4)ACD/LogD (pH 7.4): -1.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 76.15 Å²; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 74.01 cm³; (15)Molar Volume: 229.7 cm³; (16)Surface Tension: 55 dyne/cm; (17)Density: 1.28 g/cm³; (18)Flash Point: 280.5 °C; (19)Enthalpy of Vaporization: 86.06 kJ/mol; (20)Boiling Point: 540.2 °C at 760 mmHg; (21)Vapour Pressure: 1.69E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@@H](N)CC(=O)N[C@H](C(=O)OC)Cc1ccccc1
(2) InChI: InChI=1/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-12(17)8-10(15)13(18)19/h2-6,10-11H,7-8,15H2,1H3,(H,16,17)(H,18,19)/t10-,11-/m0/s1
(3) InChIKey: SHHIPKDJQYIJJF-QWRGUYRKBI