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1694-31-1

Basic Information
CAS No.: 1694-31-1
Name: Butanoic acid, 3-oxo-,1,1-dimethylethyl ester
Article Data: 74
Cas Database
Molecular Structure:
Molecular Structure of 1694-31-1 (Butanoic acid, 3-oxo-,1,1-dimethylethyl ester)
Formula: C8H14O3
Molecular Weight: 158.197
Synonyms: Acetoaceticacid, tert-butyl ester (6CI,7CI,8CI);1,1-Dimethylethyl acetoacetate;3-Oxobutanoic acid 1,1-dimethylethyl ester;3-Oxobutyric acid tert-butyl ester;Acetoacetic acid tert-butyl ester;NSC 42869;tert-Butyl 3-oxobutanoate;tert-Butyl 3-oxobutyrate;tert-Butyl acetylacetonate;
EINECS: 216-904-5
Density: 0.981 g/cm3
Melting Point: -38 °C
Boiling Point: 184 °C at 760 mmHg
Flash Point: 66.5 °C
Solubility: Soluble in water (9g/L).
Appearance: Clear yellow liquid
Hazard Symbols: N/A
Risk Codes: 36/37/38
Safety: 24/25
Transport Information: UN 3272
PSA: 43.37000
LogP: 1.30720
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  • Butanoic acid, 3-oxo-,1,1-dimethylethyl ester

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    1694-31-1

    Butanoic acid, 3-oxo-,1,1-dimethylethyl ester

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Specification

The CAS register number of Butanoic acid, 3-oxo-,1,1-dimethylethyl ester is 1694-31-1. It also can be called as 3-Oxo-butanoic acid 1,1-dimethylethyl ester and the IUPAC name about this chemical is tert-butyl 3-oxobutanoate. The molecular formula about this chemical is C8H14O3 and the molecular weight is 158.20. It belongs to the following product categories, such as Organics; C8 to C9; Carbonyl Compounds; Esters and so on. This chemical is irritating to eyes, respiratory system and skin. When you are using it, please avoid contact with skin and eyes. This chemical can be used as intermediate for the syntheses of different organic chemicals.

Physical properties about Butanoic acid, 3-oxo-,1,1-dimethylethyl ester are: (1)ACD/LogP: 1.41; (2)ACD/LogD (pH 5.5): 1.41; (3)ACD/LogD (pH 7.4): 1.41; (4)ACD/BCF (pH 5.5): 6.98; (5)ACD/BCF (pH 7.4): 6.98; (6)ACD/KOC (pH 5.5): 139.85; (7)ACD/KOC (pH 7.4): 139.78; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 43.37Å2; (11)Index of Refraction: 1.42; (12)Molar Refractivity: 40.88 cm3; (13)Molar Volume: 161.2 cm3; (14)Polarizability: 16.2x10-24cm3; (15)Surface Tension: 29.3 dyne/cm; (16)Enthalpy of Vaporization: 42.02 kJ/mol; (17)Boiling Point: 184 °C at 760 mmHg; (18)Vapour Pressure: 0.749 mmHg at 25°C.

Preparation: this chemical can be prepared by diketene and 2-methyl-propan-2-ol. This reaction will need reagent sodium tert-butylate.

Uses of Butanoic acid, 3-oxo-,1,1-dimethylethyl ester: it can be used to produce (Z)-3-amino-but-2-enoic acid tert-butyl ester. This reaction will need reagent aq. NH3 and solvent methanol. The yield is about 96%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)CC(=O)C
(2)InChI: InChI=1/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3
(3)InChIKey: JKUYRAMKJLMYLO-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3
(5)Std. InChIKey: JKUYRAMKJLMYLO-UHFFFAOYSA-N