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| CAS No.: | 39540-30-2 |
|---|---|
| Name: | GLYCINE N-OCTYL ESTER HYDROCHLORIDE |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C10H22ClNO2 |
| Molecular Weight: | 223.743 |
| Synonyms: | Glycine,octyl ester, hydrochloride (9CI); |
| EINECS: | 629-934-2 |
| Melting Point: | 66-72 °C |
| Boiling Point: | 243.5 °C at 760 mmHg |
| Flash Point: | 108.5 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 52.32000 |
| LogP: | 3.35110 |
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Specification
The Glycine, octyl ester, hydrochloride (1:1), with the CAS registry number 39540-30-2, is also known as Octyl glycinate hydrochloride. This chemical's molecular formula is C10H22ClNO2 and molecular weight is 223.74. What's more, its IUPAC name is Octyl 2-aminoacetate hydrochloride. In addition, it must be stored in airtight containers and placed in a dry, cool place.
Physical properties about Glycine, octyl ester, hydrochloride (1:1) are: (1)ACD/LogP: 2.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.06; (4)ACD/LogD (pH 7.4): 2.61; (5)ACD/BCF (pH 5.5): 1.38; (6)ACD/BCF (pH 7.4): 49.18; (7)ACD/KOC (pH 5.5): 13.29; (8)ACD/KOC (pH 7.4): 473.38; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 29.54 Å2; (13)Flash Point: 108.5 °C; (14)Enthalpy of Vaporization: 48.05 kJ/mol; (15)Boiling Point: 243.5 °C at 760 mmHg; (16)Vapour Pressure: 0.0321 mmHg at 25 °C.
Preparation of Glycine, octyl ester, hydrochloride (1:1): this chemical is prepared by reaction of Glycine; hydrochloride with Octan-1-ol. The reaction needs reagent HCl. The reaction temperature is 120-130 °C. The yield is about 92 %.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: Cl.O=C(OCCCCCCCC)CN
(2) InChI: InChI=1/C10H21NO2.ClH/c1-2-3-4-5-6-7-8-13-10(12)9-11;/h2-9,11H2,1H3;1H
(3) InChIKey: OORFEZYGSYLFCL-UHFFFAOYAN