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| CAS No.: | 14246-53-8 |
|---|---|
| Name: | Caprylylglycine |
| Article Data: | 28 |
| Molecular Structure: | |
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| Formula: | C10H19NO3 |
| Molecular Weight: | 201.266 |
| Synonyms: | Glycine,N-octanoyl- (6CI,7CI,8CI);Capryloylglycine;Lipacide C 8G;N-Octanoyl-glycine;N-octanoylglycine;Caprylylglycine;N-(1-Oxooctyl)glycine; 2-(Octanoylamino)acetic acid;2-(octanoylamino)acetic acid; |
| EINECS: | 238-122-3 |
| Density: | 1.037 g/cm3 |
| Melting Point: | 102-103 °C |
| Boiling Point: | 403.868 °C at 760 mmHg |
| Flash Point: | 198.052 °C |
| Solubility: | 1.557g/L at 20℃ |
| Appearance: | White crystalline powder |
| PSA: | 66.40000 |
| LogP: | 1.93860 |
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Specification
The Glycine,N-(1-oxooctyl)-, with the CAS registry number 14246-53-8 and EINECS registry number 238-122-3, has the systematic name of N-octanoylglycine. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C10H19NO3.
The characteristics of Glycine,N-(1-oxooctyl)- are as followings: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.35; (4)ACD/LogD (pH 7.4): -1.79; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.66; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 53.56 cm3; (15)Molar Volume: 194.1 cm3; (16)Polarizability: 21.23×10-24cm3; (17)Surface Tension: 38.8 dyne/cm; (18)Density: 1.036 g/cm3; (19)Flash Point: 198.1 °C; (20)Enthalpy of Vaporization: 71.9 kJ/mol; (21)Boiling Point: 403.9 °C at 760 mmHg; (22)Vapour Pressure: 1.19E-07 mmHg at 25°C.
Preparation of Glycine,N-(1-oxooctyl)-: This chemical can be prepared by glycine and octanoyl chloride. The reaction will need reagent 10% NaOH, and the menstruum H2O and acetone. The reaction temperature is 0-5°C, and the yield is about 72%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(NCC(=O)O)CCCCCCC
(2)InChI: InChI=1/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
(3)InChIKey: SAVLIIGUQOSOEP-UHFFFAOYAG