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13984-50-4

Basic Information
CAS No.: 13984-50-4
Name: methyl 5-oxohexanoate
Article Data: 58
Molecular Structure:
Molecular Structure of 13984-50-4 (methyl 5-oxohexanoate)
Formula: C7H12O3
Molecular Weight: 144.17
Synonyms: 4-Acetylbutyricacid methyl ester;5-Oxohexanoic acid methyl ester;Methyl 4-acetylbutyrate;Methyl 5-oxocaproate;Methyl 5-oxohexanoate;
EINECS: 237-775-1
Density: 0.996 g/cm3
Boiling Point: 202.2 °C at 760 mmHg
Flash Point: 78.6 °C
PSA: 43.37000
LogP: 0.91870
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  • methyl 5-oxohexanoate

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    13984-50-4

    methyl 5-oxohexanoate

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    Debyesci is here who supplied several kinds of chemical products to global pharmaceutical, drug discovery, agrochemical and biotechnology industries for four yearsOur key scientific leadership team has gained experience in top research and developmen

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  • Methyl 5-oxohexanoate

  • Casno:

    13984-50-4

    Methyl 5-oxohexanoate

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    we are manufacturer,we are an emerging chemical service company to provide a series of small-packaged catalyst combo (combination) ?and various chiral catalysts for the biotech and pharmaceutical industries as well as schools and research institutes.

    Shanghai Suifu Chemical Technology, based in the city of Shanghai, is an emerging chemical service company to provide a series of small-packaged catalyst combo (combination) and v

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Specification

The Hexanoic acid, 5-oxo-,methyl ester, with the CAS registry number 13984-50-4, is also known as Methyl 4-acetylbutyrate. Its EINECS registry number is 237-775-1. This chemical's molecular formula is C7H12O3 and molecular weight is 144.1684. What's more, its systematic name is Methyl 5-oxohexanoate.

Physical properties about Hexanoic acid, 5-oxo-,methyl ester are: (1)ACD/LogP: 0.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.33; (4)ACD/LogD (pH 7.4): 0.33; (5)ACD/BCF (pH 5.5): 1.05; (6)ACD/BCF (pH 7.4): 1.05; (7)ACD/KOC (pH 5.5): 35.93; (8)ACD/KOC (pH 7.4): 35.93; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.415; (14)Molar Refractivity: 36.28 cm3; (15)Molar Volume: 144.6 cm3; (16)Polarizability: 14.38×10-24 cm3; (17)Surface Tension: 30.6 dyne/cm; (18)Density: 0.996 g/cm3; (19)Flash Point: 78.6 °C; (20)Enthalpy of Vaporization: 43.85 kJ/mol; (21)Boiling Point: 202.2 °C at 760 mmHg; (22)Vapour Pressure: 0.295 mmHg at 25 °C.

Preparation of Hexanoic acid, 5-oxo-,methyl ester: this chemical can be prepared by Methanol and 5-Oxo-hexanenitrile. This reaction needs reagent HCl. The reaction time is 90 min. The yield is 81%.

Hexanoic acid, 5-oxo-,methyl ester can be prepared by Methanol and 5-Oxo-hexanenitrile

Use of Hexanoic acid, 5-oxo-,methyl ester: it is used to produce other chemicals. For example, it is used to produce 5-Hydroxy-capronsaeure-methylester. This reaction needs reagent LiAlH4/SiO2 and solvent Hexane. The reaction time is 3 hours with reaction temperature of 25 °C. The yield is about 62 %.

Hexanoic acid, 5-oxo-,methyl ester is used to produce 5-Hydroxy-capronsaeure-methylester

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CCCC(=O)OC)C
(2)InChI: InChI=1/C7H12O3/c1-6(8)4-3-5-7(9)10-2/h3-5H2,1-2H3
(3)InChIKey: AVVPOKSKJSJVIX-UHFFFAOYAI