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| CAS No.: | 20279-51-0 |
|---|---|
| Name: | HEXYL LACTATE |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C9H18O3 |
| Molecular Weight: | 174.24 |
| Synonyms: | Ethanol,2-butoxy-, lactate (5CI);Lactic acid, hexyl ester (8CI);Hexyl DL-lactate;Hexyl lactate; |
| EINECS: | 243-676-4 |
| Density: | 0.976 g/cm3 |
| Boiling Point: | 219.7 °C at 760 mmHg |
| Flash Point: | 87.4 °C |
| Solubility: | in water, 12700 mg/L at 25°C |
| Appearance: | colorless clear liquid |
| PSA: | 46.53000 |
| LogP: | 1.49070 |
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Specification
The CAS registry number of Propanoic acid,2-hydroxy-, hexyl ester is 20279-51-0. This chemical is also named as Hexyl lactate. Its EINECS registry number is 243-676-4. In addition, its molecular formula is C9H18O3 and molecular weight is 174.24. Its systematic name and IUPAC name are the same which is called hexyl 2-hydroxypropanoate.
Physical properties about Propanoic acid,2-hydroxy-, hexyl ester are: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.94; (4)ACD/LogD (pH 7.4): 1.94; (5)ACD/BCF (pH 5.5): 17.49; (6)ACD/BCF (pH 7.4): 17.49; (7)ACD/KOC (pH 5.5): 269.9; (8)ACD/KOC (pH 7.4): 269.9; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Index of Refraction: 1.439; (13)Molar Refractivity: 47.01 cm3; (14)Molar Volume: 178.4 cm3; (15)Surface Tension: 33.4 dyne/cm; (16)Density: 0.976 g/cm3; (17)Flash Point: 87.4 °C; (18)Enthalpy of Vaporization: 53.04 kJ/mol; (19)Boiling Point: 219.7 °C at 760 mmHg; (20)Vapour Pressure: 0.0247 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCC)C(O)C
(2)InChI: InChI=1/C9H18O3/c1-3-4-5-6-7-12-9(11)8(2)10/h8,10H,3-7H2,1-2H3
(3)InChIKey: KDPXOGYCOOUWOS-UHFFFAOYAY