CAS No.5396-89-4,BENZYL ACETOACETATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5396-89-4
Name:	BENZYL ACETOACETATE
Article Data:	91

Formula:	C₁₁H₁₂O₃
Molecular Weight:	192.214
Synonyms:	Acetoaceticacid, benzyl ester (6CI,8CI);3-Oxobutanoic acid benzyl ester;3-Oxobutanoicacid phenylmethyl ester;Benzyl 3-oxobutanoate;Benzyl acetoacetate;Benzylacetylacetate;NSC 4391;Phenylmethyl 3-oxobutanoate;
EINECS:	226-416-4
Density:	1.115 g/cm³
Boiling Point:	298.3 °C at 760 mmHg
Flash Point:	120.7 °C
Solubility:	insoluble in water; soluble in organic solvents, oils
Appearance:	clear colorless to yellow liquid
Safety:	24/25
PSA:	43.37000
LogP:	1.70890

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Specification

The Butanoic acid, 3-oxo-,phenylmethyl ester, with the CAS registry number 5396-89-4, is also known as Phenylmethyl 3-oxobutanoate. It belongs to the product category of Pharmaceutical Intermediates. Its EINECS registry number is 226-416-4. This chemical's molecular formula is C₁₁H₁₂O₃ and molecular weight is 192.078644. Its IUPAC name is called benzyl 3-oxobutanoate. This chemical is yellow viscous liquid which is chemical intermediate used for the syntheses of different organic chemicals. When you are using this chemical, please be cautious about it. You should avoid contacting it with skin and eyes. The product should be sealed and stored in cool and dry place.

Physical properties of Butanoic acid, 3-oxo-,phenylmethyl ester: (1)ACD/LogP: 2.03; (2)ACD/LogD (pH 5.5): 2.03; (3)ACD/LogD (pH 7.4): 2.03; (4)ACD/BCF (pH 5.5): 20.66; (5)ACD/BCF (pH 7.4): 20.64; (6)ACD/KOC (pH 5.5): 304.04; (7)ACD/KOC (pH 7.4): 303.85; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.509; (11)Molar Refractivity: 51.5 cm³; (12)Molar Volume: 172.3 cm³; (13)Surface Tension: 39.8 dyne/cm; (14)Density: 1.115 g/cm³; (15)Flash Point: 120.7 °C; (16)Enthalpy of Vaporization: 53.82 kJ/mol; (17)Boiling Point: 298.3 °C at 760 mmHg; (18)Vapour Pressure: 0.00128 mmHg at 25°C.

Preparation: this chemical can be prepared by acetic acid benzyl ester. This reaction will need reagent liquid NH₃, diethyl ether and NaNH₂.

Uses of Butanoic acid, 3-oxo-,phenylmethyl ester: it can be used to produce 2-hydroxyimino-3-oxo-butyric acid benzyl ester. This reaction will need reagent acetic acid, H₂O and NaNO₂.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)CC(=O)OCC1=CC=CC=C1
(2)InChI: InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
(3)InChIKey: WOFAGNLBCJWEOE-UHFFFAOYSA-N