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CAS No.: | 2305-25-1 |
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Name: | ETHYL 3-HYDROXYHEXANOATE |
Article Data: | 72 |
Molecular Structure: | |
Formula: | C8H16O3 |
Molecular Weight: | 160.213 |
Synonyms: | Caproicacid, b-hydroxy-, ethyl ester (4CI);3-Hydroxy-hexanoic acid ethyl ester;hexanoic acid, 3-hydroxy-, ethyl ester; |
EINECS: | 218-973-7 |
Density: | 0.989 g/cm3 |
Boiling Point: | 241.7 °C at 760 mmHg |
Flash Point: | 94.4 °C |
Safety: | 24/25 |
PSA: | 46.53000 |
LogP: | 1.10060 |
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The Hexanoic acid,3-hydroxy-, ethyl ester, with the CAS registry number 2305-25-1 and EINECS registry number 218-973-7, has the systematic name and IUPAC name of ethyl 3-hydroxyhexanoate. It belongs to the following product categories: Pharmaceutical Intermediates; Alphabetical Listings; E-F; Flavors and Fragrances. The molecular formula of the chemical is C8H16O3.
The characteristics of Hexanoic acid,3-hydroxy-, ethyl ester are as followings: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 1.04; (5)ACD/BCF (pH 5.5): 3.66; (6)ACD/BCF (pH 7.4): 3.66; (7)ACD/KOC (pH 5.5): 88.04; (8)ACD/KOC (pH 7.4): 88.04; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.436; (14)Molar Refractivity: 42.38 cm3; (15)Molar Volume: 161.9 cm3; (16)Polarizability: 16.8×10-24cm3; (17)Surface Tension: 33.3 dyne/cm; (18)Density: 0.989 g/cm3; (19)Flash Point: 94.4 °C; (20)Enthalpy of Vaporization: 55.63 kJ/mol; (21)Boiling Point: 241.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00608 mmHg at 25°C.
Preparation of Hexanoic acid,3-hydroxy-, ethyl ester: This chemical can be prepared by butyraldehyde and bromoacetic acid ethyl ester. The reaction will need reagent In, catalyst Cp2TiCl2, and the menstruum tetrahydrofuran. The reaction temperature is 20°C, and the yield is about 78%.
Uses of Hexanoic acid,3-hydroxy-, ethyl ester: It can react with diisopropylchlorosilane to produce 3-diisopropylsilanyloxy-hexanoic acid ethyl ester. This reaction will need reagent 4-(dimethylamino)pyridine (DMAP) and triethylamine, and the menstruum hexane. The reaction time is 0.5 hour, and the yield is about 80%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)CC(O)CCC
(2)InChI: InChI=1/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3
(3)InChIKey: LYRIITRHDCNUHV-UHFFFAOYAQ