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| CAS No.: | 21188-58-9 |
|---|---|
| Name: | FEMA 3508 |
| Article Data: | 18 |
| Molecular Structure: | |
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| Formula: | C7H14O3 |
| Molecular Weight: | 146.186 |
| Synonyms: | Methyl3-hydroxycaproate;Methyl 3-hydroxyhexanoate; |
| EINECS: | 244-261-0 |
| Density: | 1.005 g/cm3 |
| Boiling Point: | 223 °C at 760 mmHg |
| Flash Point: | 85 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 41 |
| Safety: | 26-39 |
| PSA: | 46.53000 |
| LogP: | 0.71050 |
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Specification
This chemical is called Hexanoic acid,3-hydroxy-, methyl ester, and its systematic name is methyl 3-hydroxyhexanoate. With the molecular formula of C7H14O3, its molecular weight is 146.18. The CAS registry number of the chemical is 21188-58-9. Additionally, its product categories are Alphabetical Listings; Flavors and Fragrances; M-N.
Other characteristics of Hexanoic acid,3-hydroxy-, methyl ester can be summarised as followings: (1)ACD/LogP: 0.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.51; (4)ACD/LogD (pH 7.4): 0.51; (5)ACD/BCF (pH 5.5): 1.44; (6)ACD/BCF (pH 7.4): 1.44; (7)ACD/KOC (pH 5.5): 45.25; (8)ACD/KOC (pH 7.4): 45.25; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.432; (14)Molar Refractivity: 37.74 cm3; (15)Molar Volume: 145.4 cm3; (16)Polarizability: 14.96×10-24cm3; (17)Surface Tension: 33.3 dyne/cm; (18)Density: 1.005 g/cm3; (19)Flash Point: 85 °C; (20)Enthalpy of Vaporization: 53.43 kJ/mol; (21)Boiling Point: 223 °C at 760 mmHg; (22)Vapour Pressure: 0.02 mmHg at 25°C.
Production method of this chemical: The Hexanoic acid,3-hydroxy-, methyl ester could be obtained by the reactant of 3-propyl-oxirane-2-carboxylic acid methyl ester. This reaction needs the reagent of Na[PhSeB(OMe)3], and the solvent of methanol. The yield is 80 %. In addition, this reaction should be taken for 45 minutes at the temperature of 50 °C.
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Uses of this chemical: The Hexanoic acid,3-hydroxy-, methyl ester could react with Allyl-trichloracetimidat, and obtain the 3-allyloxy-hexanoic acid methyl ester. This reaction needs the reagent of CF3SO3H, and the solvent of CH2Cl2 or hexane. The yield is 77 %. In addition, this reaction should be taken at the ambient temperature.
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When you are using this chemical, please be cautious about it as the followings: The chemical has serious damage to the eyes, please wear eye and face protection. If contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC)CC(O)CCC
2.InChI: InChI=1/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3
3.InChIKey: ACCRBMDJCPPJDX-UHFFFAOYAC
4.Std. InChI: InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3
5.Std. InChIKey: ACCRBMDJCPPJDX-UHFFFAOYSA-N